introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has a role as an aryl hydrocarbon receptor agonist. It is an extended flavonoid, an organic heterotricyclic compound and a naphtho-gamma-pyrone.
IUPAC name: 3-phenylbenzo[f]chromen-1-one
SMILES: O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
SELFIES: [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H
Topological polar surface area: 26.3
XLogP: 4.4
The molecule is a dipeptide formed from two L-valine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-valine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILES: CC(C)[C@H](N)C(O)=N[C@H](C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
Topological polar surface area: 92.4
XLogP: -2.8
The molecule is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid and a cyclic terpene ketone.
IUPAC name: (5R,9R,10R,13S,14S,17R)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][C][=Branch1][C][=O][C@@H1][C][C][C@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h7,16-17,19H,8-14H2,1-6H3/t16-,17-,19-,22+,23-,24+/m0/s1
Topological polar surface area: 34.1
XLogP: 4.8
The molecule is an isoquinoline alkaloid isolated from Berberis coletioides. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a cyclic ketone and an organic heterotetracyclic compound.
IUPAC name: (4R)-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
SMILES: COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3N(C)CC2
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C@H1][Ring1][=C][N][Branch1][C][C][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1
Topological polar surface area: 38.8
XLogP: 2.5
The molecule is a 6-lactoyl-5,6,7,8-tetrahydropterin in which the stereocentre at position 6 has R-configuration. It is a 6-lactoyl-5,6,7,8-tetrahydropterin and a secondary alpha-hydroxy ketone.
IUPAC name: (6R)-2-amino-6-(2-hydroxypropanoyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILES: CC(O)C(=O)[C@H]1CNc2[nH]c(=N)nc(O)c2N1
SELFIES: [C][C][Branch1][C][O][C][=Branch1][C][=O][C@H1][C][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][N][Ring1][N]
InChI: InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/t3?,4-/m1/s1
Topological polar surface area: 129.0
XLogP: -1.6
The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the 1-acyl group is (9Z)-hexadecenoyl (palmitoleoyl). It has a role as a mouse metabolite and a human metabolite. It is a lysophosphatidylcholine 16:1, a 1-O-acyl-sn-glycero-3-phosphocholine and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.
IUPAC name: [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [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-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1
Topological polar surface area: 105.0
XLogP: 4.6
The molecule is a tetrapeptide composed of L-glutamic acid, two L-threonine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-threonine and a L-tyrosine.
IUPAC name: (4S)-4-amino-5-[[(2S,3R)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)[C@@H](N=C(O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=C][N][=C][Branch1][C][O][C@@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][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/C22H32N4O10/c1-10(27)17(20(33)24-15(22(35)36)9-12-3-5-13(29)6-4-12)26-21(34)18(11(2)28)25-19(32)14(23)7-8-16(30)31/h3-6,10-11,14-15,17-18,27-29H,7-9,23H2,1-2H3,(H,24,33)(H,25,32)(H,26,34)(H,30,31)(H,35,36)/t10-,11-,14+,15+,17+,18+/m1/s1
Topological polar surface area: 249.0
XLogP: -6.0
The molecule is conjugate base of N-[(R)-pantothenoyl]-L-cysteine. It has a role as a human metabolite. It is a conjugate base of a N-[(R)-pantothenoyl]-L-cysteine.
IUPAC name: (2R)-2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoate
SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC([O-])=N[C@@H](CS)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9-/m0/s1
Topological polar surface area: 140.0
XLogP: -0.8
The molecule is a synthetic cholanoid that is a sulfonic acid analogue of chenodeoxycholic acid. It is an alkanesulfonic acid, a cholanoid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate.
IUPAC name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentane-1-sulfonic acid
SMILES: C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H42O5S/c1-15(5-4-12-30(27,28)29)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(25)13-16(23)14-21(22)26/h15-22,25-26H,4-14H2,1-3H3,(H,27,28,29)/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-/m1/s1
Topological polar surface area: 103.0
XLogP: 4.7
The molecule is a chromenone that is 2,3-dihydro-7H-chromen-7-one substituted at position 3 by a 2-hydroxy-4-methoxyphenyl group. A reactive intermediate in the biosynthesis of medicarpin. It is a chromenone, a member of phenols and an aromatic ether.
IUPAC name: (3R)-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-7-one
SMILES: COc1ccc([C@H]2C=C3C=CC(=O)C=C3OC2)c(O)c1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][C][C@H1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H14O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-8,11,18H,9H2,1H3/t11-/m0/s1
Topological polar surface area: 55.8
XLogP: 1.9
The molecule is a poly(ethylene glycol) derivative that is methoxypoly(ethylene glycol) in which the terminal hydroxy group has been converted to the corresponding 2-maleimidoethyl ether. Used particularly for the mPEGylation of free thiol groups in cysteine residues of proteins. It has a role as a reagent. It is a poly(ethylene glycol) derivative and a member of maleimides.
IUPAC name: 1-(2-methoxyethyl)pyrrole-2,5-dione
SMILES: COCCN1C(=O)C=CC1=O
SELFIES: [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C7H9NO3/c1-11-5-4-8-6(9)2-3-7(8)10/h2-3H,4-5H2,1H3
Topological polar surface area: 46.6
XLogP: 0.5
The molecule is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the methine (C-H) group at position 8 on the purine fragment is replaced by nitrogen. It is a member of triazolopyrimidines and a nucleoside 3',5'-cyclic phosphate. It derives from an 8-azaguanine.
IUPAC name: (4aR,6R,7R,7aS)-6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILES: Nc1ncnc2c1nnn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O]
InChI: InChI=1S/C9H11N6O6P/c10-7-4-8(12-2-11-7)15(14-13-4)9-5(16)6-3(20-9)1-19-22(17,18)21-6/h2-3,5-6,9,16H,1H2,(H,17,18)(H2,10,11,12)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 168.0
XLogP: -2.9
The molecule is a 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a conjugate acid of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] acetate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C21H43O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-18-21(28-20(2)22)19-27-29(23,24)25/h21H,3-19H2,1-2H3,(H2,23,24,25)/t21-/m1/s1
Topological polar surface area: 102.0
XLogP: 6.0
The molecule is an alpha-amino-acid anion obtained by the deprotonation of the carboxy group of kynurenine. It is a conjugate base of a kynurenine.
IUPAC name: 2-amino-4-(2-aminophenyl)-4-oxobutanoate
SMILES: Nc1ccccc1C(=O)CC(N)C(=O)[O-]
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/p-1
Topological polar surface area: 109.0
XLogP: -1.4
The molecule is a lactate salt having panobinostat(1+) as the counterion. A histone deacetylase inhibitor used in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a lactate salt and an organoammonium salt. It contains a panobinostat(1+).
IUPAC name: (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;2-hydroxypropanoic acid
SMILES: CC(O)C(=O)O.Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(O)=NO)cc1
SELFIES: [C][C][Branch1][C][O][C][=Branch1][C][=O][O].[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][/C][=C][/C][Branch1][C][O][=N][O][C][=C][Ring1][N]
InChI: InChI=1S/C21H23N3O2.C3H6O3/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26;1-2(4)3(5)6/h2-11,22-23,26H,12-14H2,1H3,(H,24,25);2,4H,1H3,(H,5,6)/b11-10+;
Topological polar surface area: 135.0
The molecule is a chloroalkene. It has a role as an estrogen receptor modulator, an antineoplastic agent and a xenoestrogen. It derives from a hydride of a stilbene.
IUPAC name: 1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene
SMILES: COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][S][C][Branch1][C][Cl][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3
Topological polar surface area: 27.7
XLogP: 6.4
The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of phthalimidoacetic acid with the phenolic hydroxy group of 4-nitrophenol. It is a C-nitro compound, a carboxylic ester and a member of phthalimides. It derives from a 4-nitrophenol, a glycine and a phthalimide.
IUPAC name: (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILES: O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C16H10N2O6/c19-14(24-11-7-5-10(6-8-11)18(22)23)9-17-15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2
Topological polar surface area: 110.0
XLogP: 2.2
The molecule is a blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. It has a role as a fungicide, a bacterial metabolite, an antimicrobial agent and a protein synthesis inhibitor. It is an antibiotic antifungal agent and a blasticidin. It is a conjugate base of a blasticidin S(1+).
IUPAC name: (2S,3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILES: CN(CC[C@H](N)CC(O)=N[C@H]1C=C[C@H](n2ccc(=N)nc2O)O[C@@H]1C(=O)O)C(=N)N
SELFIES: [C][N][Branch2][Ring2][Branch2][C][C][C@H1][Branch1][C][N][C][C][Branch1][C][O][=N][C@H1][C][=C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=C][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]
InChI: InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1
Topological polar surface area: 213.0
XLogP: -5.2
The molecule is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a macrolide antibiotic, an organic heterotricyclic compound and a cytochalasin.
IUPAC name: (1R,4Z,6R,7S,8S,10E,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
SMILES: CC1=C[C@@H]2/C=C(\C)C[C@H](C)[C@H](O)[C@H](O)/C=C\C(=O)O[C@]23C(O)=N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
SELFIES: [C][C][=C][C@@H1][/C][=C][Branch1][C][\C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O][C@][Ring1][P][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][#Branch2][C@@H1][Ring2][Ring1][=N][C]
InChI: InChI=1S/C25H37NO5/c1-13(2)9-19-22-17(6)15(4)12-18-11-14(3)10-16(5)23(29)20(27)7-8-21(28)31-25(18,22)24(30)26-19/h7-8,11-13,16-20,22-23,27,29H,9-10H2,1-6H3,(H,26,30)/b8-7-,14-11+/t16-,17+,18-,19-,20+,22-,23-,25+/m0/s1
Topological polar surface area: 95.9
XLogP: 2.9
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(10Z,13Z,16Z)-3-oxodocosa-10,13,16-trienoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)CC(=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-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 417.0
XLogP: 1.1
The molecule is a hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has a role as a metabolite. It is a hexacyclic triterpenoid, a cyclic ether, a lactol, a tetrol and a secondary alcohol. It derives from a hydride of an oleanane.
IUPAC name: (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10,22,23-tetrol
SMILES: CC1(C)C[C@@H]2[C@@]3([C@H](O)C[C@]4(C)[C@@]2(CC[C@@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]24C)O[C@H]3O)[C@@H](O)C1
SELFIES: [C][C][Branch1][C][C][C][C@@H1][C@@][Branch2][Branch1][=Branch1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C@@][Ring1][Branch2][Branch2][Ring1][P][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C][Ring2][Ring2][C]
InChI: InChI=1S/C30H50O5/c1-24(2)14-19-29-13-9-18-26(5)11-10-20(31)25(3,4)17(26)8-12-27(18,6)28(29,7)16-22(33)30(19,21(32)15-24)23(34)35-29/h17-23,31-34H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,26-,27+,28-,29-,30-/m0/s1
Topological polar surface area: 90.2
XLogP: 5.0
The molecule is a long-chain fatty acid that is octadecanoic (stearic) acid substituted at positions 12 and 18 by hydroxy groups. It is an omega-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 12,18-dihydroxyoctadecanoate.
IUPAC name: 12,18-dihydroxyoctadecanoic acid
SMILES: O=C(O)CCCCCCCCCCC(O)CCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][O]
InChI: InChI=1S/C18H36O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22)
Topological polar surface area: 77.8
XLogP: 4.7
The molecule is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-serine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of an O-succinyl-L-serine.
IUPAC name: 4-[(2S)-2-azaniumyl-2-carboxylatoethoxy]-4-oxobutanoate
SMILES: N[C@@H](COC(=O)CCC(=O)[O-])C(=O)O
SELFIES: [N][C@@H1][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)/p-1/t4-/m0/s1
Topological polar surface area: 134.0
XLogP: -2.7
The molecule is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone III. It is a juvenile hormone, a polyunsaturated fatty acid, an epoxy fatty acid, an olefinic fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone III carboxylate.
IUPAC name: (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid
SMILES: C/C(=C\C(=O)O)CC/C=C(\C)CC[C@H]1OC1(C)C
SELFIES: [C][/C][=Branch1][#Branch1][=C][\C][=Branch1][C][=O][O][C][C][/C][=C][Branch1][C][\C][C][C][C@H1][O][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/b11-6+,12-10+/t13-/m1/s1
Topological polar surface area: 49.8
XLogP: 3.7
The molecule is a dipeptide formed from L-methionine and L-proline residues. It has a role as a metabolite. It derives from a L-methionine and a L-proline.
IUPAC name: (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILES: CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8-/m0/s1
Topological polar surface area: 109.0
XLogP: -2.5
The molecule is a 5'-deoxyribonucleoside consisting of inosine where the 5'-hydroxy group is substituted by a methylsulfanyl group. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine.
IUPAC name: 9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILES: CSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][S][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 134.0
XLogP: -0.5
The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. It has a role as an antibacterial agent and a metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a member of (3R)-2'-hydroxyisoflavanones.
IUPAC name: (3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES: COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1
Topological polar surface area: 76.0
XLogP: 2.3
The molecule is a benzophenanthridine alkaloid that is sanguinarine bearing two methoxy substituents. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine.
IUPAC name: 11,15-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene
SMILES: COc1cc2c3c(OC)cc4c(c3c[n+](C)c2c2cc3c(cc12)OCO3)OCO4
SELFIES: [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Branch2][Ring1][=C][C][Ring1][Branch2][=C][N+1][Branch1][C][C][=C][Ring1][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1][O][C][O][Ring1][#Branch1][O][C][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1
Topological polar surface area: 59.3
XLogP: 4.4
The molecule is an N-acylglycine with an acyl group that is undecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and an undecanoic acid.
IUPAC name: 2-(undecanoylamino)acetic acid
SMILES: CCCCCCCCCCC(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)
Topological polar surface area: 66.4
XLogP: 3.8