MonarchInit/C3PO huggingface dataset:
Compound: 10-oxo-nonadecanoic acid
SMILES: C(O)(=O)CCCCCCCCC(CCCCCCCCC)=O
Compound: 15-methylheneicosane-1,2-diol
SMILES: C(C(CCCCCCCCCCCCC(CO)O)C)CCCCC
Compound: 1-acetyl-sn-glycero-3-phosphocholine
SMILES: [C@](COC(=O)C)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: 1-nitrobutane
SMILES: [O-][N+](=O)CCCC
Compound: 1-octadecyl-sn-glycero-3-phosphoethanolamine
SMILES: [C@](COCCCCCCCCCCCCCCCCCC)(O)([H])COP(OCCN)(O)=O
Compound: 2-hydroxy-10-undecenoic acid
SMILES: C(O)(=O)C(CCCCCCCC=C)O
Compound: 2-hydroxymethanesulfonic acid
SMILES: S(O)(=O)(=O)CO
Compound: (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoate
SMILES: C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)([O-])=O
Compound: (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA(4-)
SMILES: S(C(=O)CCCCC[C@@H]1[C@@H](C(CC1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate
SMILES: C=1C([C@@H](C/C=C\CC)[C@H](C1)CCCCCC(=O)[O-])=O
Compound: (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4-)
SMILES: S(C(=O)CCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid
SMILES: C=1C([C@@H](C/C=C\CC)[C@H](C1)CCCCCC(=O)O)=O
Compound: bis(7)-tacrine
SMILES: C(CCCNC=1C2=CC=CC=C2N=C3CCCCC31)CCCNC=4C5=CC=CC=C5N=C6CCCCC64
Compound: hexadecanoyl phosphate(2-)
SMILES: C(CCCCCCCCCC)CCCCC(OP([O-])(=O)[O-])=O
Compound: (S)-3-hydroxytetradecanoate
SMILES: C(CCCCCCCC)CC[C@@H](CC(=O)[O-])O
Compound: 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide
SMILES: C=12C(=CC=CC1)C(=C(S2)C(N(CC=3C=CC=C(C3)C=4C=CN=CC4)[C@H]5CC[C@@H](CC5)NC)=O)Cl
Compound: TG(16:0/14:0/16:0)
SMILES: C([C@@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCC)[H])OC(CCCCCCCCCCCCCCC)=O
Compound: TG(16:0/18:0/16:0)
SMILES: C([C@@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCC)[H])OC(CCCCCCCCCCCCCCC)=O
Compound: (3R)-3-hydroxy-2,3-dihydrotabersoninium
SMILES: [C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O
Compound: (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersoninium
SMILES: [C@@]123C(=NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O
Compound: 5(6)-carboxyfluorescein
SMILES: OC1=CC=C2C3(OC(C4=C3C=C(C=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O.OC1=CC=C2C3(OC(C4=C3C=CC(=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O
Compound: resolvin E3
SMILES: [C@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O
Compound: beta-D-erythrofuranose
SMILES: O1C[C@H]([C@H]([C@@H]1O)O)O
Compound: beta-L-idofuranose
SMILES: OC[C@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O
Compound: cholest-5-en-3-ol
SMILES: OC1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: paullone
SMILES: O=C1CC2=C(NC3=CC=CC=C23)C2=CC=CC=C2N1
Compound: alsterpaullone
SMILES: C12=CC=C(C=C2C=3CC(NC4=CC=CC=C4C3N1)=O)[N+](=O)[O-]
Compound: 2-methylhexanoic acid
SMILES: C(CC(C(O)=O)C)CC
Compound: 5(S)6-epoxy-18(S)-HEPE
SMILES: C(O)(=O)CCC[C@H]1[C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1
Compound: 2-oxopropane-1-sulfonic acid
SMILES: S(O)(=O)(=O)CC(=O)C
Compound: 2-oxo-tridecanoic acid
SMILES: C(CCC(C(O)=O)=O)CCCCCCCC
Compound: 3-nitro-2-pentanol
SMILES: OC(C([N+]([O-])=O)CC)C
Compound: 4-oxo-pentadecanoic acid
SMILES: C(C(CCC(O)=O)=O)CCCCCCCCCC
Compound: 5-oxo-7-octenoic acid
SMILES: C(O)(=O)CCCC(CC=C)=O
Compound: 5S-HETE di-endoperoxide
SMILES: [C@H]12C[C@H]([C@@H](OO[C@H]1/C=C/[C@H](CCCC(O)=O)O)CC[C@H](CCCCC)O)OO2
Compound: 6,9,12,15,18,21-tetracosahexaynoic acid
SMILES: C(O)(=O)CCCCC#CCC#CCC#CCC#CCC#CCC#CCC
Compound: 9,10,12,13-tetrahydroxy-octadecanoic acid
SMILES: C(C(CCCCCCCC(O)=O)O)(CC(C(CCCCC)O)O)O
Compound: 9-hydroxy-16-oxo-hexadecanoic acid
SMILES: C(O)(=O)CCCCCCCC(CCCCCCC=O)O
Compound: epsilon-aminocaproamide
SMILES: O=C(N)CCCCCN
Compound: etazolate
SMILES: CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC
Compound: Arg-Thr-Thr-Asp
SMILES: C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](O)C)[C@H](O)C
Compound: Asn-Met-Gln-Pro
SMILES: C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(N1[C@H](C(=O)O)CCC1)=O)CCSC
Compound: Asn-Met-Thr-Thr
SMILES: C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C)CCSC
Compound: Cer(d16:1/17:0)
SMILES: [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCC)([H])CO
Compound: Cys-Met-Phe-His
SMILES: C(=O)([C@@H](N)CS)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1NC=NC1)CC=2C=CC=CC2)CCSC
Compound: Glu-Trp-Asp-Arg
SMILES: C(=O)([C@@H](N)CCC(O)=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CC1=CNC2=C1C=CC=C2
Compound: piericidin A
SMILES: C/C=C(/[C@@H]([C@@H](/C=C(/C=C/C/C(=C/CC=1C(=C(C(=C(N1)OC)OC)O)C)/C)\C)C)O)\C
Compound: BPDZ 711
SMILES: C=1C=C(C=C(C1)NC(=O)NC2CC(OC=3C2=CC(=CC3)NC(OC(C)(C)C)=O)(C)C)C#N
Compound: Leu-Gly-Ser
SMILES: C(=O)([C@@H](N)CC(C)C)NCC(=O)N[C@H](C(=O)O)CO
Compound: Leu-Lys-Asp
SMILES: C(=O)([C@@H](N)CC(C)C)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CCCCN
Compound: Gly-Hyp
SMILES: NCC(=O)N1[C@H](C(=O)O)C[C@H](C1)O
Compound: alpha-Neup5Ac-(2->6)-alpha-D-GalpNAc-O-propargyl
SMILES: [C@@H]1([C@H](O[C@@H]([C@@H]([C@@H]1O)O)CO[C@@]2(C[C@@H]([C@H]([C@@](O2)([C@@H]([C@@H](CO)O)O)[H])NC(=O)C)O)C(=O)O)OCC#C)NC(=O)C
Compound: 2-(11Z-icosenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: C([C@@](CO)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OCCN
Compound: 2-docosanoyl-sn-glycero-3-phosphoethanolamine
SMILES: C([C@@](CO)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OCCN
Compound: 2-(13Z-docosenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: C([C@@](CO)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OCCN
Compound: 2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: C([C@@](CO)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OCCN
Compound: N-(2-hydroxyhenicosanoyl)-4,8-sphingadienine
SMILES: O[C@@H](CCCCCCCCCCCCCCCCCCC)C(=O)N[C@H]([C@H](O)/C=C/CC\C=C\CCCCCCCCC)CO
Compound: N-(2-hydroxytridecanoyl)-phytosphingosine
SMILES: O[C@@H]([C@@H](O)[C@@H](NC(=O)C(O)CCCCCCCCCCC)CO)CCCCCCCCCCCCCC
Compound: trans-Ned 19
SMILES: FC=1C(N2CCN(CC2)CC=3C=C([C@]4(N[C@@](CC5=C4NC=6C5=CC=CC6)(C(O)=O)[H])[H])C=CC3OC)=CC=CC1
Compound: D-myo-Ins(1,4,5)P3 hexakis(butyryloxymethyl) ester
SMILES: [C@@H]1([C@@H]([C@@H](O)[C@H]([C@H]([C@@H]1O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC
Compound: N-acetylnorvaline
SMILES: OC(=O)C(NC(=O)C)CCC
Compound: N-carboxyethyl-gamma-aminobutyric acid
SMILES: C(CCCNCCC(=O)O)(=O)O
Compound: ovothiol A disulfide
SMILES: S(SC=1N=CN(C1C[C@H](N)C(O)=O)C)C=2N=CN(C2C[C@H](N)C(O)=O)C
Compound: 1-pentadecanoyl-2-(11Z-eicosenoyl)-glycero-3-phosphoethanolamine
SMILES: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCCN)(O)=O
Compound: 1-nonadecanoyl-glycero-3-phosphoethanolamine
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCCC)(O)([H])COP(OCCN)(O)=O
Compound: 1-heneicosanoyl-glycero-3-phosphoethanolamine
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)([H])COP(OCCN)(O)=O
Compound: 1-(9Z-nonadecenoyl)-glycero-3-phosphoethanolamine
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)([H])COP(OCCN)(O)=O
Compound: 1-eicosyl-glycero-3-phosphoethanolamine
SMILES: [C@](COCCCCCCCCCCCCCCCCCCCC)(O)([H])COP(OCCN)(O)=O
Compound: (18R)-resolvin E3
SMILES: [C@@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O
Compound: 1-eicosyl-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phosphoethanolamine
SMILES: [C@](COCCCCCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)([H])COP(OCCN)(O)=O
Compound: 1-O-(1Z-hexadecenyl)-2-(14-hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CC/C=C\C/C=C\C\C=C/C=C/C(C/C=C\C/C=C\CC)O)([H])COP(OCCN)(O)=O
Compound: 1-O-(1Z-octadecenyl)-2-(14-hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(=O)CC/C=C\C/C=C\C\C=C/C=C/C(C/C=C\C/C=C\CC)O)([H])COP(OCCN)(O)=O
Compound: 1-O-(1Z,9-octadecadienyl)-2-(12S-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: [C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)([H])COP(OCCN)(O)=O
Compound: 1-(1Z-eicosenyl)-glycero-3-phosphoethanolamine
SMILES: [C@](CO/C=C\CCCCCCCCCCCCCCCCCC)(O)([H])COP(OCCN)(O)=O
Compound: 1-tridecanoyl-2-(13Z,16Z-docosadienoyl)-glycero-3-phospho-(1'-myo-inositol)
SMILES: [C@](COC(=O)CCCCCCCCCCCC)(COP(O[C@H]1C(C(C([C@H](C1O)O)O)O)O)(O)=O)(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[H]
Compound: (3E,5Z)-dodecadienoyl-CoA(4-)
SMILES: S(C(=O)C/C=C/C=C\CCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: 1-(9Z-heptadecenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phospho-(1'-myo-inositol)
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCCCCC)(COP(O[C@H]1C(C(C([C@H](C1O)O)O)O)O)(O)=O)(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[H]
Compound: 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=CN=C2)N)O)O)COP(=O)(O)O
Compound: 1-(9Z,12Z-heptadecadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phospho-(1'-myo-inositol)
SMILES: [C@](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(COP(O[C@H]1C(C(C([C@H](C1O)O)O)O)O)(O)=O)(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[H]
Compound: 1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phospho-(1'-myo-inositol)
SMILES: [C@](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(COP(O[C@H]1C(C(C([C@H](C1O)O)O)O)O)(O)=O)(O)[H]
Compound: 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phospho-(1'-myo-inositol)
SMILES: [C@](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(COP(O[C@H]1C(C(C([C@H](C1O)O)O)O)O)(O)=O)(O)[H]
Compound: (5Z,8Z,11Z,14Z,16E,18R)-18-hydroperoxyicosapentaenoic acid
SMILES: [C@@H](CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
Compound: (3E,5Z)-dodecadienoate
SMILES: [O-]C(=O)C/C=C/C=C\CCCCCC
Compound: N-(9Z-octadecenoyl)-hexadecasphing-4-enine-1-phosphocholine
SMILES: [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: N-(eicosanoyl)-hexadecasphing-4-enine-1-phosphocholine
SMILES: [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: N-(11Z-eicosenoyl)-hexadecasphing-4-enine-1-phosphocholine
SMILES: [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: N-(docosanoyl)-hexadecasphing-4-enine-1-phosphocholine
SMILES: [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: N-(pentacosanoyl)-hexadecasphing-4-enine-1-phosphocholine
SMILES: [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: N-(tetradecanoyl)-4E,14Z-sphingadienine-1-phosphocholine
SMILES: [C@]([C@@](/C=C/CCCCCCCC/C=C\CCC)(O)[H])(NC(=O)CCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: N-(tetracosanoyl)-4E,14Z-sphingadienine-1-phosphocholine
SMILES: [C@]([C@@](/C=C/CCCCCCCC/C=C\CCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: N-(15Z-tetracosenoyl)-4E,14Z-sphingadienine-1-phosphocholine
SMILES: [C@]([C@@](/C=C/CCCCCCCC/C=C\CCC)(O)[H])(NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: Bactobolin
SMILES: ClC(Cl)[C@]1(OC(=O)C=2[C@]([C@H]1NC(=O)[C@@H](N)C)([C@@H](O)[C@H](O)CC2O)[H])C
Compound: 19-hydroxyprostaglandin I2
SMILES: O1/C(/C[C@]2([C@@]1(C[C@H]([C@@H]2/C=C/[C@H](CCCC(C)O)O)O)[H])[H])=C\CCCC(O)=O
Compound: 19-hydroxythromboxane A2
SMILES: C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)O
Compound: 18-hydroxythromboxane A2
SMILES: C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC(O)=O
Compound: (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid
SMILES: C(CCC)C/C=C\C/C=C\C[C@@H]([C@H](C/C=C\CCCC(O)=O)O)O
Compound: (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid
SMILES: C(CCC)C/C=C\C/C=C\C[C@H]([C@@H](C/C=C\CCCC(O)=O)O)O
Compound: (R)-3-hydroxypentanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@@H](CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (R)-3-hydroxypentanoate
SMILES: [O-]C(C[C@@H](CC)O)=O
Compound: pneumocysterol
SMILES: C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CC/C(/C(C)C)=C/C)[H])C)C)C
Compound: (4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroperoxydocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)OO
Compound: (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid
SMILES: C(CCC)C[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O)O
Compound: (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid
SMILES: C(CCC)C[C@@H]([C@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O)O
Compound: (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid
SMILES: C(CCC)C/C=C\C[C@H]([C@@H](C/C=C\C/C=C\CCCC(O)=O)O)O
Compound: (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid
SMILES: C(CCC)C/C=C\C[C@@H]([C@H](C/C=C\C/C=C\CCCC(O)=O)O)O
Compound: (4S,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one
SMILES: C1C(=O)O[C@@](CC[C@@H]1C(=C)C)(O)C
Compound: (4R,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one
SMILES: C1C(=O)O[C@](CC[C@H]1C(=C)C)(O)C
Compound: 4,4'-diapolycopen-4-al
SMILES: C(\C=C\C=C(C)C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=O)\C)\C)\C)/C)/C
Compound: 4,4'-diapolycopen-4-oate
SMILES: C(/C=C/C=C(C)C)(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C([O-])=O)/C)/C)/C)\C)\C
Compound: 4(S)-hydroperoxy-17(R)-hydroxydocosahexaenoic acid
SMILES: C(\C/C=C\C/C=C\C=C\[C@H](CCC(O)=O)OO)=C\C=C\[C@H](O)C/C=C\CC
Compound: 7(S)-hydroperoxy-17(R)-hydroxydocosahexaenoic acid
SMILES: C(\C/C=C\C=C\[C@H](C/C=C\CCC(=O)O)OO)=C\C=C\[C@H](O)C/C=C\CC
Compound: [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-)
SMILES: C1(=C(C(OC1)=O)C(CCCCC(C)C)=O)COP([O-])(=O)[O-]
Compound: [(3S,4R)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl phosphate(2-)
SMILES: [C@]1([C@@](C(OC1)=O)(C(CCCCC(C)C)=O)[H])(COP([O-])(=O)[O-])[H]
Compound: (S)-3-hydroxypentanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (S)-3-hydroxypentanoate
SMILES: [O-]C(C[C@H](CC)O)=O
Compound: 4S(5)-epoxy-17R-hydroxydocosahexaenoic acid
SMILES: C(\C/C=C\C=C\C=C\C1O[C@H]1CCC(=O)O)=C\C=C\[C@H](O)C/C=C\CC
Compound: 7S,8S-epoxy-17R-hydroxydocosahexaenoic acid
SMILES: C(O)(=O)CC/C=C\C[C@H]1[C@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O1
Compound: aspirin-triggered resolvin D2
SMILES: C(C(O)=O)C/C=C\C[C@H](\C=C\C=C/C=C/C=C/[C@H]([C@@H](C/C=C\CC)O)O)O
Compound: aspirin-triggered resolvin D3
SMILES: C(=C\[C@@H](C/C=C\C=C\[C@@H](C/C=C\CC)O)O)/C=C/C=C\[C@H](CCC(O)=O)O
Compound: aspirin-triggered resolvin D4
SMILES: C(C(O)=O)C[C@@H]([C@@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)O)O)O
Compound: aspirin-triggered resolvin D5
SMILES: C(C(O)=O)CC/C=C\[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)O
Compound: aspirin-triggered resolvin D6
SMILES: C(C(O)=O)C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)O
Compound: D-alanyl-AMP zwitterion
SMILES: N1(C=2C(=C(N=CN2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@@H](C)[NH3+])=O)=O)[C@H]([C@H]3O)O
Compound: asparagusate
SMILES: [O-]C(=O)C1CSSC1
Compound: (+)-jasmonic acid anion
SMILES: C(=O)([O-])C[C@H]1[C@@H](C(CC1)=O)C/C=C\CC
Compound: N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate
SMILES: C1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CCO
Compound: N-[(3R)-jasmonyl]-L-isoleucinate
SMILES: C1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CC
Compound: 2-hydroxybutanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-hydroxyhexanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: heptadecanal
SMILES: C(CCCCCCCCCCC(=O)[H])CCCCC
Compound: 2-hydroxy-3-methylundecanoyl-CoA(4-)
SMILES: C(C(CCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O
Compound: 2-hydroxy-3-methylnonanoyl-CoA(4-)
SMILES: C(C(CCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O
Compound: 3-methylnonanoyl-CoA(4-)
SMILES: C(C(CCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O
Compound: (R)-2-hydroxyhexadecanal
SMILES: C(CCCCCCCCC[C@H](C(=O)[H])O)CCCC
Compound: 2-hydroxy-3-methyldodecanoyl-CoA(4-)
SMILES: C(C(CCCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O
Compound: 3-methyldodecanoyl-CoA(4-)
SMILES: C(C(CCCCCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O
Compound: 17(S)-HDoHE
SMILES: C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)(=O)O
Compound: 4(S)-hydroperoxy-17(S)-hydroxydocosahexaenoic acid
SMILES: CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCC(O)=O)OO
Compound: resolvin D6
SMILES: C(C(O)=O)C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)O
Compound: 2-amino-5-phosphonopentanoic acid
SMILES: NC(CCCP(O)(O)=O)C(O)=O
Compound: resolvin D5
SMILES: CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC(O)=O
Compound: resolvin D3
SMILES: C(=C/[C@@H](C\C=C/C=C/[C@H](C/C=C\CC)O)O)\C=C\C=C/[C@H](CCC(O)=O)O
Compound: resolvin D4
SMILES: C(C(O)=O)C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)O)O
Compound: CBL0137
SMILES: C=12C(=CC(=CC1)C(C)=O)C3=C(N2CCNC(C)C)C=CC(=C3)C(C)=O
Compound: (4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosahexaenoic acid
SMILES: OC(CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CC)O)O)=O
Compound: (R)-2-hydroxyhexadecanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: protectin D1
SMILES: OC(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CC)O)O)=O
Compound: rhizathalene A
SMILES: [C@H]1(CC[C@@]2([C@@]([C@@]13CC=C(CC3)C)([C@H](CC2)C(C)=C)[H])C)C
Compound: dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)NC([H])=O)C)(=O)O)(=O)O)[C@H](C1)O
Compound: N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine(2-)
SMILES: C(=O)(N[C@H](C(=O)[O-])COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])CCCCCCCCCCCCCCC
Compound: N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine(2-)
SMILES: C(=O)(N[C@H](C(=O)[O-])COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O)(=O)[O-])CCCCCCCCCCCCCCC
Compound: N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)[O-])CO/C=C\CCCCCCCCCCCCCCCC
Compound: N-(omega-hydroxytriacontanoyl)sphingosine
SMILES: C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)CO
Compound: 4-ethoxy-2-hydroxy-4-oxobutanoic acid
SMILES: C(C(CC(=O)OCC)O)(=O)O
Compound: hydroxybenzyltartaric acid
SMILES: OC(CC1=CC=CC=C1)(C(O)C(O)=O)C(O)=O
Compound: piscidic acid
SMILES: OC(CC1=CC=C(O)C=C1)(C(O)C(O)=O)C(O)=O
Compound: N,N-dimethyl-beta-alanine
SMILES: C(CCN(C)C)(=O)O
Compound: N-methyl-beta-alanine
SMILES: C(CCNC)(=O)O
Compound: LimKi 3
SMILES: CC(C)C(=O)NC=1SC(=CN1)C2=CC(=NN2C=3C(=CC=CC3Cl)Cl)C(F)F
Compound: (4Z,7Z,10Z,13Z,15E,17S)-17-hydroxydocosapentaenoic acid
SMILES: OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)O)=O
Compound: 11-cis-retinyl tetradecanoate
SMILES: C1(/C=C/C(=C/C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)/C)=C(C)CCCC1(C)C
Compound: HP_dp08_0011
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O
Compound: HP_dp06_0006
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OS(O)(=O)=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NC(=O)C)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O)(=O)=O
Compound: HP_dp06_0005
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NC(=O)C)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)O)(=O)=O
Compound: HP_dp05_0001
SMILES: O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5C(=O)O)O)O)O)NC(=O)C)O)O)O)NS(O)(=O)=O)O
Compound: HP_dp04_0003
SMILES: O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)NS(O)(=O)=O)O
Compound: HP_dp04_0002
SMILES: O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O
Compound: HP_dp02_0009
SMILES: O(S(O)(=O)=O)[C@H]1[C@@H](OC(=C[C@@H]1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NS(O)(=O)=O)O
Compound: HP_dp02_0008
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2OC(=C[C@@H]([C@H]2OS(O)(=O)=O)O)C(=O)O)CO)O
Compound: HP_dp20_0001
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@H]%13C(=O)O)O[C@H]%14[C@@H]([C@H]([C@H](O[C@@H]%14COS(O)(=O)=O)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@H]%15C(=O)O)O[C@H]%16[C@@H]([C@H]([C@H](O[C@@H]%16COS(O)(=O)=O)O[C@H]%17[C@@H]([C@H]([C@@H](O[C@H]%17C(=O)O)O[C@H]%18[C@@H]([C@H]([C@H](O[C@@H]%18COS(O)(=O)=O)O[C@H]%19[C@@H]([C@H]([C@@H](O[C@H]%19C(=O)O)O[C@H]%20[C@@H]([C@H]([C@H](O[C@@H]%20COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O
Compound: HP_dp16_0002
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@H]%13C(=O)O)O[C@H]%14[C@@H]([C@H]([C@H](O[C@@H]%14COS(O)(=O)=O)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15C(=O)O)O[C@H]%16[C@@H]([C@H]([C@H](O[C@@H]%16COS(O)(=O)=O)O)NS(O)(=O)=O)OS(=O)(=O)O)O)O)NC(=O)C)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O
Compound: HP_dp16_0001
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@H]%13C(=O)O)O[C@H]%14[C@@H]([C@H]([C@H](O[C@@H]%14COS(O)(=O)=O)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@H]%15C(=O)O)O[C@H]%16[C@@H]([C@H]([C@H](O[C@@H]%16COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O
Compound: HP_dp14_0002
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13C(=O)O)O[C@H]%14[C@@H]([C@H]([C@H](O[C@@H]%14COS(O)(=O)=O)O)NS(O)(=O)=O)OS(=O)(=O)O)O)O)NC(C)=O)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O
Compound: HP_dp14_0001
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@H]%13C(=O)O)O[C@H]%14[C@@H]([C@H]([C@H](O[C@@H]%14COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O
Compound: HP_dp12_0002
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O)NS(O)(=O)=O)OS(=O)(=O)O)O)O)NC(=O)C)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O
Compound: 9-cis-retinyl tetradecanoate
SMILES: C1CCC(=C(/C=C/C(=C\C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)/C)C1(C)C)C
Compound: HP_dp12_0001
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O
Compound: HP_dp10_0004
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)OS(=O)(=O)O)O)O)NC(=O)C)O)O)O
Compound: HP_dp10_0002
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O
Compound: HP_dp10_0001
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O
Compound: HP_dp08_0010
SMILES: O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)OS(O)(=O)=O
Compound: HP_dp08_0009
SMILES: O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3OS(O)(=O)=O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O
Compound: HP_dp08_0008
SMILES: OS(O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O[C@@H]3O[C@H]([C@H]([C@@H]([C@H]3OS(O)(=O)=O)O)O[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4NS(O)(=O)=O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5OS(O)(=O)=O)O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6NS(O)(=O)=O)O)O[C@@H]7OC(=C[C@@H]([C@H]7OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O)(=O)=O
Compound: HP_dp08_0007
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)(=O)=O
Compound: 3,4-dihydroxyphenylethyleneglycol
SMILES: OCC(O)c1ccc(O)c(O)c1
Compound: HP_dp08_0006
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O
Compound: HP_dp08_0005
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O
Compound: HP_dp08_0004
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)(=O)=O
Compound: HP_dp08_0003
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O
Compound: 13-cis-retinyl tetradecanoate
SMILES: C=1(\C=C\C(=C\C=C\C(\C)=C/COC(CCCCCCCCCCCCC)=O)\C)C(C)(C)CCCC1C
Compound: HP_dp08_0002
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O
Compound: HP_dp08_0001
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)OC2OC([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)OC4OC([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6O)O)C(=O)O)CO)C(=O)O)CO)C(=O)O)CO)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)O)O)(=O)=O
Compound: HP_dp06_0004
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O)(=O)=O
Compound: HP_dp06_0003
SMILES: OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)O)(=O)=O
Compound: HP_dp06_0002
SMILES: O([C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NC(=O)C)O)O)O)[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O
Compound: HP_dp06_0001
SMILES: O([C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O
Compound: HP_dp04_0001
SMILES: O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O
Compound: HP_dp02_0007
SMILES: O(S(O)(=O)=O)[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O)COS(O)(=O)=O)C(=O)O)O
Compound: HP_dp02_0006
SMILES: N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)COS(O)(=O)=O)O
Compound: HP_dp02_0005
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O)C(=O)O)CO)O
Compound: HP_dp02_0004
SMILES: N(C(=O)C)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)CO)O
Compound: HP_dp02_0003
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)CO)O
Compound: HP_dp02_0002
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)COS(O)(=O)=O)O
Compound: all-trans-retinyl tetradecanoate
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)\C)=C(C)CCC1
Compound: HP_dp02_0001
SMILES: O1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COS(O)(=O)=O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O)C(=O)O)O)N)O
Compound: HP_dp10_0003
SMILES: N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O
Compound: tetradecyl tetradecanoate
SMILES: C(CCCCCCCC)CCCCC(OCCCCCCCCCCCCCC)=O
Compound: 13-cis-retinyl hexadecanoate
SMILES: C=1(\C=C\C(=C\C=C\C(\C)=C/COC(CCCCCCCCCCCCCCC)=O)\C)C(C)(C)CCCC1C
Compound: 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-)
SMILES: [C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)(COP([O-])(=O)[O-])OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: all-trans-retinyl heptanoate
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCC)=O)\C)\C)=C(C)CCC1
Compound: 9-cis-retinyl hexadecanoate
SMILES: C1CCC(=C(\C=C\C(=C/C=C/C(=C/COC(CCCCCCCCCCCCCCC)=O)/C)\C)C1(C)C)C
Compound: 17beta-estradiol 3-O-carboxymethyl ether
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(OCC(=O)O)C=C4)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]
Compound: alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate(2-)
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: 1-[(9Z)-octadecenyl]-2,3-dioleoylglycerol
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)CC(COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: picolinafen
SMILES: N1=C(C=CC=C1C(=O)NC2=CC=C(C=C2)F)OC3=CC=CC(=C3)C(F)(F)F
Compound: 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one
SMILES: O1C(=C(C(C1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC
Compound: (R)-flurtamone
SMILES: O1C(=C(C([C@H]1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC
Compound: (S)-flurtamone
SMILES: O1C(=C(C([C@@H]1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC
Compound: cholesteryl hemisuccinate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)CCC(O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C
Compound: L-798106
SMILES: C=1C2=C(C=CC1)C=CC(=C2)CC3=C(C=CC=C3)/C=C/C(NS(C=4C=C(C=CC4OC)Br)(=O)=O)=O
Compound: 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine
SMILES: P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O
Compound: 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine
SMILES: P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O
Compound: tetrahydrothiophene 1-oxide
SMILES: S1(=O)CCCC1
Compound: 4-isothiocyanato-1-butene
SMILES: S=C=NCCC=C
Compound: (2E,4E)-2,4-octadien-1-ol
SMILES: OC\C=C\C=C\CCC
Compound: 5-isothiocyanato-1-pentene
SMILES: C=CCCCN=C=S
Compound: 4-hydroxy-5-isopropenyl-2-methyl-2-cyclohexen-1-one
SMILES: C=C(C)C1CC(C(C)=CC1O)=O
Compound: 5-isopropyl-2-methyl-5-cyclohexene-1,2,4-triol
SMILES: CC(C)C1=CC(C(C)(CC1O)O)O
Compound: (8E)-10-hydroxy-8-decenoic acid
SMILES: OC(=O)CCCCCC/C=C/CO
Compound: 2,5-diisopropylphenol
SMILES: OC1=C(C(C)C)C=CC(C(C)C)=C1
Compound: (Z)-6-(3-hexenyl)tetrahydro-2H-pyran-2-one
SMILES: CC\C=C/CCC1CCCC(=O)O1
Compound: 1-isothiocyanato-5-(methylsulfinyl)pentane
SMILES: CS(CCCCCN=C=S)=O
Compound: Dhelwangin
SMILES: CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O
Compound: 10beta-12,13-dinor-8-oxo-6-eremophilen-11-al
SMILES: CC1CCCC2CC(C(=CC12C)C=O)=O
Compound: 4,5-dihydrovomifoliol
SMILES: CC1CC(CC(C)(C)C1(\C=C\C(C)O)O)=O
Compound: 2-hydroxyacorenone
SMILES: CC(C)C1C(CC(C)C21CC=C(C)C(C2)=O)O
Compound: Calamusenone
SMILES: CC(C)=C1CC=2C(C)CCC2C(C)CC1=O
Compound: (8alpha,10beta,11beta)-3-hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide
SMILES: CC1CC2C(CC=C1CCO)C(C)C(=O)O2
Compound: Procurcumadiol
SMILES: CC(C)=C1CC2(C(CCC2(C)O)C(C)=CC1=O)O
Compound: Zedoarondiol
SMILES: [C@]12(CC[C@@]([C@]1(CC(C(C[C@@]2(C)O)=O)=C(C)C)[H])(O)C)[H]
Compound: L-pyridosine
SMILES: CC1=CC(=O)C(=CN1CCCCC(C(=O)O)N)O
Compound: (2S)-2-(4-nitrophenyl)succinic acid
SMILES: OC(=O)[C@@H](C1=CC=C([N+]([O-])=O)C=C1)CC(O)=O
Compound: demethoxyshogaol
SMILES: CCCCC/C=C/C(CCC1=CC=C(C=C1)O)=O
Compound: Ginsenoyne J
SMILES: CCCCCCC/C=C/CC#C/C=C/C(C=C)O
Compound: 1-isothiocyanato-9-(methylsulfinyl)nonane
SMILES: S(=O)(CCCCCCCCCN=C=S)C
Compound: Heliannuol C
SMILES: C=CC1CC(C(C)(C)OC=2C=C(C)C(=CC12)O)O
Compound: 2-methyl-1-phenyl-2-propanyl hexanoate
SMILES: CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1
Compound: 4-(4-hydroxy-1,4-dimethyl-2-cyclohexen-1-yl)-3-(hydroxymethyl)-4-methyl-2-cyclopenten-1-one
SMILES: CC1(C=CC(C)(CC1)O)C2(C)CC(C=C2CO)=O
Compound: alpha-isomethylionyl acetate
SMILES: CC(OC(C)=O)C(\C)=C\C1C(C)=CCCC1(C)C
Compound: Hostmaniane
SMILES: OC(C(O)CC=1C=C(C=CC1O)C(OC)=O)(C)C
Compound: 1-[(E)-(2,5-dimethylphenyl)diazenyl]-2-naphthol
SMILES: C1=CC=C2C(=C1)C(=C(C=C2)O)\N=N\C3=CC(=CC=C3C)C
Compound: 12-oxo-2,3-dinor-10,15-phytodienoic acid
SMILES: CC/C=C/CC1C(CCCCCC(=O)O)C=CC1=O
Compound: 4-hydroxy-3-methoxy-2,10-bisaboladien-9-one
SMILES: CC(C)=CC(CC(C)C1C=CC(C)(C(C1)OC)O)=O
Compound: BR-Xanthone B
SMILES: COC=1C(=CC(=C2C1C(C=3C=CC=C(C3O2)O)=O)O)O
Compound: 19-nor-5-androstenediol
SMILES: [C@]12(CC=C3[C@@]([C@]1(CC[C@]4([C@]2(CCC4O)[H])C)[H])(CCC(C3)O)[H])[H]
Compound: Lactapiperanol C
SMILES: CC1(C)CC2C(C1)C3(C)CC43C(OC)OCC4(C2O)O
Compound: Tetraphyllin B
SMILES: O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)O[C@]2(C[C@@H](C=C2)O)C#N
Compound: (9Z,11E,13E,15Z)-4-oxo-9,11,13,15-octadecatetraenoic acid
SMILES: CC\C=C/C=C/C=C\C=C\CCCCC(CCC(=O)O)=O
Compound: (2R)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylpentanoic acid
SMILES: C[C@H](CCC[C@]1(C)CCC=2C=C(O)C(C)=C(C)C2O1)C(O)=O
Compound: (10E,12E,14E)-9-hydroxy-16-oxo-10,12,14-octadecatrienoic acid
SMILES: OC(CCCCCCCC(O)=O)/C=C/C=C/C=C/C(=O)CC
Compound: (9E)-11-hydroxy-11-{3-[(2Z)-2-penten-1-yl]-2-oxiranyl}-9-undecenoic acid
SMILES: CC/C=C\CC1C(C(\C=C\CCCCCCCC(=O)O)O)O1
Compound: 2,4-dihydroxyheptadec-16-enyl acetate
SMILES: OC(CCCCCCCCCCCC=C)CC(O)COC(=O)C
Compound: (11E)-13-hydroxy-10-oxo-11-octadecenoic acid
SMILES: OC(CCCCC)/C=C/C(=O)CCCCCCCCC(O)=O
Compound: Oryzalide B
SMILES: O1C(C(C2C(C1O)(C3C4(CC2)CC(CC3)C(C4O)=C)C)(C)C)=O
Compound: (9E,13Z,15E)-14,18-dihydroxy-12-oxooctadeca-9,13,15-trienoic acid
SMILES: C(CCCCCC(=O)O)C/C=C/CC(/C=C(/C=C/CCO)\O)=O
Compound: Phe-Pro-Thr
SMILES: C(N1[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC1)([C@@H](N)CC=2C=CC=CC2)=O
Compound: 1-[(3-carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose
SMILES: O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CNCCCC(O)=O)O
Compound: Asp-Lys-Ile
SMILES: C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](CC)C)CCCCN
Compound: 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine
SMILES: C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: Prostaglandin E2 ethanolamide
SMILES: C1[C@H]([C@@H]([C@@H](C/C=C\CCCC(NCCO)=O)C1=O)/C=C/[C@H](CCCCC)O)O
Compound: PG(16:1(9Z)/0:0)
SMILES: [H][C@@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCC/C=C\CCCCCC)(O)[H])(CO)O
Compound: Blumenol C O-[rhamnosyl-(1->6)-glucoside]
SMILES: CC1=CC(CC(C)(C)C1CCC(C)OC2C(C(C(C(COC3C(C(C(C(C)O3)O)O)O)O2)O)O)O)=O
Compound: 3-hydroxy-beta-ionol 3-[glucosyl-(1->6)-glucoside]
SMILES: CC=1CC(CC(C)(C)C1\C=C\C(C)O)OC2C(C(C(C(COC3C(C(C(C(CO)O3)O)O)O)O2)O)O)O
Compound: Melilotoside A
SMILES: O1[C@H]([C@@H]([C@H]([C@H](C1)O)O)O)O[C@@H]2[C@@]([C@]3([C@](CC2)([C@]4(CC=C5[C@]([C@@]4(CC3)C)(CC[C@@]6([C@]5(CC(C[C@H]6O)(C)C)[H])C)C)[H])C)[H])(CO)C
Compound: 1-isothiocyanato-6-(methylsulfinyl)hexane
SMILES: S(=O)(CCCCCCN=C=S)C
Compound: 1-isothiocyanato-7-(methylsulfinyl)heptane
SMILES: S(=O)(CCCCCCCN=C=S)C
Compound: D-tagatopyranose 1-phosphate
SMILES: C1OC(COP(O)(=O)O)([C@H]([C@H]([C@@H]1O)O)O)O
Compound: Gly-Tyr-Ser-Ile-Thr-Ser-His-Tyr
SMILES: C(=O)(CN)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=1C=CC(=CC1)O)=O)CC2=CNC=N2)=O)CO)=O)C(O)C)=O)C(CC)C)=O)CO)=O)CC=3C=CC(=CC3)O
Compound: Ala-Arg-Gly-Tyr-Ser-Ser-Phe-Ile-Tyr-Trp-Phe-Phe-Asp-Phe
SMILES: C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC=CC1)CC(=O)O)=O)CC=2C=CC=CC2)=O)CC=3C=CC=CC3)=O)CC=4C=5C=CC=CC5NC4)=O)CC=6C=CC(=CC6)O)=O)C(CC)C)=O)CC=7C=CC=CC7)=O)CO)=O)CO)=O)CC=8C=CC(=CC8)O)=O)=O)CCCNC(=N)N
Compound: Ala-Arg-Gly-Tyr-Ser-Ser-Phe-Ile-Tyr-Trp-Phe-Phe
SMILES: C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC=2C=CC=CC2)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=CC(=CC5)O)=O)C(CC)C)=O)CC=6C=CC=CC6)=O)CO)=O)CO)=O)CC=7C=CC(=CC7)O)=O)=O)CCCNC(=N)N
Compound: Ala-Arg-Gly-Tyr-Ser-Ser-Phe-Arg-Tyr-Trp-Phe-Phe
SMILES: C(=O)([C@@H](N)C)N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC=2C=CC=CC2)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=CC(=CC5)O)=O)CCCNC(=N)N)=O)CC=6C=CC=CC6)=O)CO)=O)CO)=O)CC=7C=CC(=CC7)O)=O)=O)CCCNC(=N)N
Compound: ent-copal-8-ol diphosphate
SMILES: [C@@H]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)[C@](CC[C@]2([C@@]1(C)CCCC2(C)C)[H])(O)C
Compound: CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-)
SMILES: C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H](C([C@H](O3)C)=O)O)O)(=O)[O-])(=O)[O-]
Compound: (3R)-3-hydroxy-4-oxobutanoate
SMILES: [O-]C(C[C@H](C([H])=O)O)=O
Compound: Tabtoxin biosynthesis intermediate 2
SMILES: [C@@H](CCC(C(C(O)=O)N)C(=O)O)(NC(C)=O)C(O)=O
Compound: Tabtoxin biosynthesis intermediate 6
SMILES: C[C@H]([C@H](NC([C@H](CC[C@H]1C(NC1)=O)N)=O)C(=O)O)O
Compound: 5-Oxoavermectin "2a" aglycone
SMILES: [C@]12(C[C@H](O)[C@H](C)[C@@H](C(C)C)O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4[C@]5([C@H](C(=O)O3)C=C(C([C@]5(OC4)[H])=O)C)O)C)O)C
Compound: 5-Oxoavermectin "1a" aglycone
SMILES: [C@]12(C=C[C@H](C)[C@@H](C(C)CC)O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4[C@]5([C@H](C(=O)O3)C=C(C([C@]5(OC4)[H])=O)C)O)C)O)C
Compound: Prorocentrolide
SMILES: C12OC(C(C(C1)O)O)CCCC(CC(O)C3C(CC(O3)CC(OC4C=C(C(C5OC(CCC(C=CC(C)=CCCC=6C7(C(C=C(C2)CC7CCN6)C(C)=CCC(C4)C)C)O)C(C(C5)O)O)O)C)=O)O)=C
Compound: Obtusol
SMILES: C1([C@]2(C(C[C@@H]([C@@H]1Br)O)=C)CC[C@]([C@@H](C2)Cl)(Br)C)(C)C
Compound: Kylinone
SMILES: [C@H]1([C@@](CC[C@]2(C1)C([C@H](C=C(C2(C)C)Br)C)=O)(C)Cl)Br
Compound: Prepacifenol epoxide
SMILES: O1[C@@]2(C([C@]3([C@@]4([C@H]([C@H]12)O4)C)[C@@H](C[C@@]([C@@H](C3)Br)(C)Cl)O)(C)C)Br
Compound: Aluminum acetoacetate
SMILES: C(=O)(CC([O-])=O)C.[O-]C(CC(=O)C)=O.C(CC(=O)C)([O-])=O.[Al+3]
Compound: Delphinidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside
SMILES: [C@H]1([C@H]([C@@H]([C@@H](O)[C@@H](O1)OC=2C=3C=C(C(C4=CC(=C(O)C(=C4)O)O)=[O+]C3C=C(O)C2)O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O[C@@H]6OC[C@H]([C@@H]([C@H]6O)O)O)O)CO)O)O)CO
Compound: Sanggenon A
SMILES: C1=2C(C([C@@]3([C@](O1)(C=4C(O3)=CC(=CC4)O)CC=C(C)C)O)=O)=C(C5=C(C2)OC(C=C5)(C)C)O
Compound: Ascorbyl stearate
SMILES: [C@@]1(C(=C(O)C(O1)=O)O)([C@H](COC(CCCCCCCCCCCCCCCCC)=O)O)[H]