introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a peptide anion obtained by deprotonation of the four carboxy groups of Ac-Asp-Glu-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu-Glu.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate
SMILES: CC([O-])=N[C@@H](CC(=O)[O-])C(O)=N[C@@H](CCC(=O)[O-])C(O)=N[C@@H](CCC(=O)[O-])C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-4/t8-,9-,10-/m0/s1
Topological polar surface area: 248.0
XLogP: -0.3
The molecule is a cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (25S)-3beta-hydroxy-5-cholesten-26-oic acid. It derives from a (25S)-cholestenoic acid. It is a conjugate acid of a (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanethioate
SMILES: C[C@H](CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C48H78N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h10,25-28,30-35,38-40,44,56,58-59H,7-9,11-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28+,30+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 409.0
XLogP: 1.7
The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.
IUPAC name: [(2R)-3-hydroxy-2-[(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C28H50NO8P/c1-5-6-7-8-10-13-16-19-26(31)20-17-14-11-9-12-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h9-10,12-14,16-17,19,26-27,30-31H,5-8,11,15,18,20-25H2,1-4H3/b12-9-,13-10-,17-14-,19-16+/t26-,27+/m0/s1
Topological polar surface area: 125.0
XLogP: 3.6
The molecule is a tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8. It has a role as a metabolite. It derives from an apigenin.
IUPAC name: 5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H
Topological polar surface area: 107.0
XLogP: 1.4
The molecule is a dipeptide composed of L-asparagine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: N=C(O)C[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H17N3O5/c14-9(6-11(15)18)12(19)16-10(13(20)21)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6,14H2,(H2,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1
Topological polar surface area: 156.0
XLogP: -5.0
The molecule is a monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3. It is a conjugate base of a naptalam.
IUPAC name: 2-(naphthalen-1-ylcarbamoyl)benzoate
SMILES: O=C(O)c1ccccc1C([O-])=Nc1cccc2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O-1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/p-1
Topological polar surface area: 69.2
XLogP: 4.2
The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group.
IUPAC name: 4-dodecylbenzenesulfonic acid
SMILES: CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
Topological polar surface area: 62.8
XLogP: 7.0
The molecule is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-(2-amino-5-oxocyclohexene-1-carbonyl)sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C(N)CCC(=O)C1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][C][C][=Branch1][C][=O][C][Ring1][Branch2]
InChI: InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 443.0
XLogP: -6.2
The molecule is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-2-hydroxy-3-[hydroxy-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN=C(O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,43H,3-16,21-38H2,1-2H3,(H,42,44)(H,46,47)/b19-17-,20-18-/t39-/m1/s1
Topological polar surface area: 131.0
XLogP: 12.5
The molecule is an organic sodium salt that is the disodium salt of CMP. It has a role as a human metabolite. It contains a cytidine 5'-monophosphate(2-).
IUPAC name: disodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c([O-])n1.[Na+].[Na+]
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][Branch1][C][O-1][=N][Ring2][Ring1][Ring2].[Na+1].[Na+1]
InChI: InChI=1S/C9H14N3O8P.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1
Topological polar surface area: 181.0
The molecule is an N-acylglycine with an acyl group that is tridecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a tridecanoic acid.
IUPAC name: 2-(tridecanoylamino)acetic acid
SMILES: CCCCCCCCCCCCC(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)16-13-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)
Topological polar surface area: 66.4
XLogP: 4.8
The molecule is an O-phosphonatooxyserine(2-) that is the conjugate base of O-phospho-L-serine. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an O-phospho-L-serine.
IUPAC name: (2S)-2-azaniumyl-3-phosphonatooxypropanoate
SMILES: N[C@@H](COP(=O)([O-])O)C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1
Topological polar surface area: 140.0
XLogP: -4.7
The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antimicrobial agent, a bacterial metabolite, an antibacterial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam, an enoate ester and a cyclic ether.
IUPAC name: [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILES: C/C(=C\C(=O)OCCCCCCCC(O)=Nc1c(O)nc2cssc1-2)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
SELFIES: [C][/C][=Branch2][Ring2][C][=C][\C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][=C][S][S][C][=Ring1][=Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C@@H1][O][C][C@H1][Branch1][=N][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#C][O]
InChI: InChI=1S/C30H44N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1
Topological polar surface area: 225.0
XLogP: 2.0
The molecule is a phosphorus oxoacid. It is a conjugate acid of a dihydrogenphosphite. It is a tautomer of a phosphonic acid.
IUPAC name: phosphorous acid
SMILES: OP(O)O
SELFIES: [O][P][Branch1][C][O][O]
InChI: InChI=1S/H3O3P/c1-4(2)3/h1-3H
Topological polar surface area: 60.7
XLogP: -1.5
The molecule is an S-substituted N-acetyl-L-cysteine that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine.
IUPAC name: (2R)-2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
SMILES: CC([O-])=Nc1ccc(O)c(SC[C@H](N=C(C)O)C(=O)O)c1
SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][P][S][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O][=C][Ring1][P]
InChI: InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/p-1/t10-/m0/s1
Topological polar surface area: 144.0
XLogP: 0.8
The molecule is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-xylosyl phosphate(1-).
IUPAC name: [(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OC1OC[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/b23-13+,24-15+,25-17-/t26?,27-,28+,29-,30?/m1/s1
Topological polar surface area: 126.0
XLogP: 6.1
The molecule is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).
IUPAC name: (5Z,8Z)-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
SMILES: CCCCC/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][O][C@@H1][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m0/s1
Topological polar surface area: 52.7
XLogP: 6.1
The molecule is a zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin. It has a role as a cyanotoxin. It is a tautomer of a cylindrospermopsin.
IUPAC name: [(4S,5R,6S,8S,10R)-10-[(R)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-1(12)-en-6-yl] sulfate
SMILES: C[C@H]1[C@@H](OS(=O)(=O)O)C[C@@H]2C[C@H]([C@@H](O)c3cc(=O)[n-]c(O)n3)NC3=[NH+]C[C@H]1N32
SELFIES: [C][C@H1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@@H1][C][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][N-1][C][Branch1][C][O][=N][Ring1][Branch2][N][C][=NH1+1][C][C@H1][Ring2][Ring1][#Branch2][N][Ring1][Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H4,16,17,18,19,21,23,24,25,26)/t6-,7+,8-,10-,11+,13-/m1/s1
Topological polar surface area: 180.0
XLogP: -3.0
The molecule is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
IUPAC name: [(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate
SMILES: CC(=O)O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][Branch1][S][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m0/s1
Topological polar surface area: 87.0
XLogP: 4.6
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a dihydromonacolin L acid.
IUPAC name: (3R,5R)-7-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILES: C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@@H](C)C=C[C@H]2C1
SELFIES: [C][C@@H1][C][C][C@@H1][C@@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][C][C][=C][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,14+,15-,16-,17+,18+/m1/s1
Topological polar surface area: 80.6
XLogP: 4.2
The molecule is an acylcholine with an acyl group that is hexanoyl. It has a role as a metabolite. It derives from a hexanoic acid.
IUPAC name: 2-hexanoyloxyethyl(trimethyl)azanium
SMILES: CCCCCC(=O)OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C11H24NO2/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h5-10H2,1-4H3/q+1
Topological polar surface area: 26.3
XLogP: 2.1
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4, 6 and 8 and prenyl groups at positions 1, 2 and 5. Isolated from Garcinia xanthochymus, it exhibits enhancement of nerve growth factor-mediated neurite outgrowth in PC12D cells. It has a role as a metabolite and a nerve growth factor stimulator. It is a member of xanthones and a member of phenols.
IUPAC name: 3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-enyl)xanthen-9-one
SMILES: CC(C)=CCc1c(O)c(O)c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2c1CC=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3
Topological polar surface area: 107.0
XLogP: 7.9
The molecule is a phosphorothioic acid that is the phosphoric acid having two of its oxygen atoms replaced by sulfur atoms. It is a conjugate acid of a dithiophosphate(2-).
IUPAC name: dihydroxy-sulfanyl-sulfanylidene-lambda5-phosphane
SMILES: OP(O)(=S)S
SELFIES: [O][P][Branch1][C][O][=Branch1][C][=S][S]
InChI: InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)
Topological polar surface area: 73.6
XLogP: 0.6
The molecule is an organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6H,10H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine substituted by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5bS stereoisomer). An alkaloid isolated from the culture broth of Aspergillus ochraceus, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase. It has a role as a metabolite, an EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor and an Aspergillus metabolite. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and a lactam.
IUPAC name: (2S)-18-methoxy-6,14,22-triazapentacyclo[12.8.0.02,6.08,13.016,21]docosa-1(22),8,10,12,16(21),17,19-heptaene-7,15-dione
SMILES: COc1ccc2nc3n(c(=O)c2c1)-c1ccccc1C(=O)N1CCC[C@@H]31
SELFIES: [C][O][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][Branch1]
InChI: InChI=1S/C20H17N3O3/c1-26-12-8-9-15-14(11-12)20(25)23-16-6-3-2-5-13(16)19(24)22-10-4-7-17(22)18(23)21-15/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3/t17-/m0/s1
Topological polar surface area: 62.2
XLogP: 2.2
The molecule is a glycosyloxyflavone that is tricin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively. It has a role as a metabolite. It is a cinnamate ester, a monohydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and a 3',5'-di-O-methyltricetin.
IUPAC name: [(2R,3S,4S,5R)-6-[2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc(O)c4c(=O)cc(-c5cc(OC)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(OC)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][=C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C][Branch2][=Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C][Ring2][Ring1][=N][=C][Ring2][Ring2][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Branch1][#Branch2][O]
InChI: InChI=1S/C40H44O21/c1-52-23-7-16(8-24(53-2)31(23)45)5-6-29(44)56-15-28-33(47)35(49)36(50)39(60-28)57-18-11-19(42)30-20(43)13-21(58-22(30)12-18)17-9-25(54-3)38(26(10-17)55-4)61-40-37(51)34(48)32(46)27(14-41)59-40/h5-13,27-28,32-37,39-42,45-51H,14-15H2,1-4H3/b6-5+/t27-,28-,32-,33-,34+,35+,36-,37-,39?,40+/m1/s1
Topological polar surface area: 309.0
XLogP: 0.7
The molecule is a docosanoid anion that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid.
IUPAC name: (7Z,9E,11E)-12-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-7,9,11-trienoate
SMILES: CC/C=C\C/C=C\CC1OC1/C=C/C=C/C=C\CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][/C][=C][/C][=C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9,11-12,14-15,18,20-21H,2,5,8,10,13,16-17,19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9+,14-11-,18-15+
Topological polar surface area: 52.7
XLogP: 6.3