introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10 and 4-5 positions as well as hydroxylation at position 6. It is a germacrane sesquiterpenoid and a secondary alcohol.
IUPAC name: (1R,2E,6E,10R)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-ol
SMILES: C/C1=C\[C@H](O)[C@@H](C(C)C)CC/C(C)=C/CC1
SELFIES: [C][/C][=C][\C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][/C][Branch1][C][C][=C][/C][C][Ring1][#C]
InChI: InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15+/m1/s1
Topological polar surface area: 20.2
XLogP: 3.4
The molecule is a pyrrolidine alkaloid that is a monocarboxylic acid amide obtained by the formal condensation of (8E)-2-methyl-3-oxodec-8-enoic acid with (2R)-pyrrolidin-2-ylmethanol. Isolated from the the cultured broth of the fungus Penicillium citrinum, it exhibits anti-fungal and antibacterial activity. It has a role as an antibacterial agent, an antifungal agent and a Penicillium metabolite. It is a pyrrolidine alkaloid, a primary alcohol and a monocarboxylic acid amide.
IUPAC name: (E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
SMILES: C/C=C/CCCCC(=O)C(C)C(=O)N1CCC[C@@H]1CO
SELFIES: [C][/C][=C][/C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][O]
InChI: InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h3-4,13-14,18H,5-12H2,1-2H3/b4-3+/t13?,14-/m1/s1
Topological polar surface area: 57.6
XLogP: 2.2
The molecule is a a gallocatechin that has (2S,3R)-configuration. It has a role as an antioxidant, a radical scavenger and a metabolite. It is an enantiomer of a (+)-gallocatechin.
IUPAC name: (2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C][Ring1][P]
InChI: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1
Topological polar surface area: 131.0
XLogP: 0.0
The molecule is an organonitrogen heterocyclic compound that is lucidine B in which the hydrogen at the 4a position of the dodecahydrobenzo[5,6]cyclohepta[1,2-b]pyridinyl moiety is substituted by a hydroxy group. It is an organonitrogen heterocyclic compound, a tertiary alcohol, a tertiary amino compound and a decahydroquinoline alkaloid. It derives from a lucidine B.
IUPAC name: 1-[(4aS,5R,7S,8aR)-5-[[(1R,2S,5S,9S,11R,13S,17R)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadec-6-en-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
SMILES: CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@@]4(O)C(=N3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4CN5C)C[C@H](C)C[C@H]21
SELFIES: [C][C][=Branch1][C][=O][N][C][C][C][C@H1][C@@H1][Branch2][Ring2][Ring2][C][C@@H1][C][C][C@@][Branch1][C][O][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][C@@H1][C][C@@H1][Branch1][C][C][C][C@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Ring1][=C][C][N][Ring1][=Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Ring2][Ring1][N][Ring2][Ring1][S]
InChI: InChI=1S/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1
Topological polar surface area: 56.1
XLogP: 4.2
The molecule is chemical element (nickel group element atom) with atomic number 28. It has a role as an epitope and a micronutrient. It is a nickel group element atom and a metal allergen.
IUPAC name: nickel
SMILES: [Ni]
SELFIES: [Ni]
InChI: InChI=1S/Ni
Topological polar surface area: 0.0
The molecule is a steroid saponin that is protodioscin lacking the 26-O-glucosyl moiety. It has a role as a metabolite. It is a steroid saponin, a trisaccharide derivative, a pentacyclic triterpenoid and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan.
IUPAC name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H](CO)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
SELFIES: [C][C@@H1][Branch1][Ring1][C][O][C][C][C@@][Branch1][C][O][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch2][Branch1][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][C][C@][Ring2][Ring2][=Branch1][Branch1][C][C][C@H1][Ring2][Ring2][O][C][C][C@][Ring2][Ring2][#C][Branch1][C][C][C@H1][Ring2][Branch1][Ring1][C@@H1][Ring2][Branch1][#Branch1][C]
InChI: InChI=1S/C45H74O17/c1-19(17-46)9-14-45(55)20(2)30-28(62-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(61-41-36(53)34(51)32(49)22(4)57-41)37(54)38(29(18-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h7,19-22,24-42,46-55H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
Topological polar surface area: 267.0
XLogP: 0.3
The molecule is a member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. It has a role as an antifungal agrochemical. It is a member of isoxazoles and a heteroaryl hydroxy compound.
IUPAC name: 5-methyl-1,2-oxazol-3-one
SMILES: Cc1cc(O)no1
SELFIES: [C][C][=C][C][Branch1][C][O][=N][O][Ring1][=Branch1]
InChI: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
Topological polar surface area: 38.3
XLogP: 0.1
The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP arising from partial deprotonation of the triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGTP. It is a conjugate acid of a dGTP(4-).
IUPAC name: [[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILES: N=c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Ring2][=Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring2][Ring1][Ring2][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C]
InChI: InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1
Topological polar surface area: 283.0
XLogP: -5.4
The molecule is a monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It derives from a 16-hydroxytabersonine. It is a conjugate base of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.
IUPAC name: methyl (1R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@]4(C(=Nc5cc(OC)ccc54)[C@@](O)(C(=O)OC)C1)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@][Branch2][Ring2][Ring1][C][=Branch1][S][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][O][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch2][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/t18-,20-,21-,22+/m0/s1
Topological polar surface area: 71.4
XLogP: 2.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dAMP. It is a conjugate base of an 8-oxo-dAMP.
IUPAC name: [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
SMILES: Nc1ncnc2c1nc([O-])n2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])O)O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O-1][N][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][Ring1][N]
InChI: InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1
Topological polar surface area: 186.0
XLogP: -3.3
The molecule is an enal that is pentalen-13-ol in which the primary hydroxy group hax been oxidised to the corresponding aldehyde. It is an enal and a sesquiterpenoid. It derives from a pentalenene.
IUPAC name: (1R,2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
SMILES: C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)C[C@@]132
SELFIES: [C][C@@H1][C][C][C@H1][C][Branch1][Ring1][C][=O][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@@][Ring1][#C][Ring1][#Branch1][Ring1][N]
InChI: InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1
Topological polar surface area: 17.1
XLogP: 4.0
The molecule is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-[2-(ethoxycarbonyl)phenyl]diazenyl substituent. It is an azo compound and a member of dipyrrins.
IUPAC name: 3-[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(2-ethoxycarbonylphenyl)diazenyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)C(O)=N/C1=C\c1[nH]c(N=Nc2ccccc2C(=O)OCC)c(CCC(=O)O)c1C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=N][/C][Ring1][#Branch1][=C][\C][NH1][C][Branch2][Ring1][C][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C25H26N4O5/c1-5-16-15(4)24(32)27-21(16)13-20-14(3)17(11-12-22(30)31)23(26-20)29-28-19-10-8-7-9-18(19)25(33)34-6-2/h5,7-10,13,26H,1,6,11-12H2,2-4H3,(H,27,32)(H,30,31)/b21-13-,29-28?
Topological polar surface area: 133.0
XLogP: 3.7
The molecule is a monomethoxyflavanone that is (2S)-7-methoxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2, an acetoxy group at position 3 and a hydroxy group at position 5. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, an acetate ester, a member of oxolanes and a secondary alcohol.
IUPAC name: [(3S,4R,5S)-5-hydroxy-4-[(2S)-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] acetate
SMILES: COc1ccc2c(c1[C@H]1[C@@H](O)OC(C)(C)[C@H]1OC(C)=O)O[C@H](c1ccccc1)CC2=O
SELFIES: [C][O][C][=C][C][=C][C][=Branch2][Ring1][#Branch2][=C][Ring1][=Branch1][C@H1][C@@H1][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][Branch2][O][C][Branch1][C][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2][=O]
InChI: InChI=1S/C24H26O7/c1-13(25)29-22-20(23(27)31-24(22,2)3)19-17(28-4)11-10-15-16(26)12-18(30-21(15)19)14-8-6-5-7-9-14/h5-11,18,20,22-23,27H,12H2,1-4H3/t18-,20+,22-,23-/m0/s1
Topological polar surface area: 91.3
XLogP: 2.6
The molecule is a glucotetrose consisting of three alpha-D-glucopyranosyl residues and a beta-D-glucopyransyl residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp and an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp.
IUPAC name: (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Branch1][#C][O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1
Topological polar surface area: 348.0
XLogP: -9.0
The molecule is a 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(4) steroid.
IUPAC name: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Topological polar surface area: 34.1
XLogP: 2.7
The molecule is an organic sodium salt that is the disodium salt of glycerol 2-phosphate. It contains a glycerol 2-phosphate(2-).
IUPAC name: disodium;1,3-dihydroxypropan-2-yl phosphate
SMILES: O=P([O-])([O-])OC(CO)CO.[Na+].[Na+]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][Branch1][Ring1][C][O][C][O].[Na+1].[Na+1]
InChI: InChI=1S/C3H9O6P.2Na/c4-1-3(2-5)9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2
Topological polar surface area: 113.0
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-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-[(6Z,9Z,12Z,15Z,18Z)-3-oxotetracosa-6,9,12,15,18-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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][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/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 417.0
XLogP: 1.0
The molecule is a 7alpha-hydroxy steroid, a 25-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a human metabolite. It derives from a cholesterol.
IUPAC name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][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][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1
Topological polar surface area: 60.7
XLogP: 5.7
The molecule is a fatty acid-taurine conjugate derived from arachidonic acid. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyltaurine(1-).
IUPAC name: 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCS(=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][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 91.8
XLogP: 4.9
The molecule is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidone, an aryl sulfide and a primary alcohol. It derives from a thymine.
IUPAC name: 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
SMILES: Cc1c(O)nc(=O)n(COCCO)c1Sc1ccccc1
SELFIES: [C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][O][C][C][O][C][=Ring1][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
Topological polar surface area: 104.0
XLogP: 1.1
The molecule is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-L-alanine.
IUPAC name: (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)pyridin-4-yl]methylazaniumyl]propanoate
SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)C(=O)[O-])c1[O-]
SELFIES: [C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][N][C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1][O-1]
InChI: InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m0/s1
Topological polar surface area: 162.0
XLogP: -3.4
The molecule is an L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group. It is a L-tryptophan derivative, a L-cysteine thioether and a member of orthoquinones.
IUPAC name: (2S)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6,7-dioxo-1H-indol-3-yl]propanoic acid
SMILES: N[C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H](N)C(=O)O)c21)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][C][C][S][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][NH1][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Ring1][O][Ring1][P][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)/t6-,7-/m0/s1
Topological polar surface area: 202.0
XLogP: -6.1
The molecule is the conjugate base of 10-oxocapric acid. It is an aldehydic acid anion and an omega-oxo fatty acid anion. It is a conjugate base of a 10-oxocapric acid.
IUPAC name: 10-oxodecanoate
SMILES: O=CCCCCCCCCC(=O)[O-]
SELFIES: [O][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1
Topological polar surface area: 57.2
XLogP: 2.7
The molecule is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid. It derives from an acetate. It is a conjugate base of a trichloroacetic acid.
IUPAC name: 2,2,2-trichloroacetate
SMILES: O=C([O-])C(Cl)(Cl)Cl
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1
Topological polar surface area: 40.1
XLogP: 2.3
The molecule is an anthraquinone pigment obtained from the mould Aspergillus nidulans. It has a role as a metabolite and a biological pigment.
IUPAC name: 1,2,5,6,8-pentahydroxy-3-(hydroxymethyl)anthracene-9,10-dione
SMILES: O=C1c2c(cc(CO)c(O)c2O)C(=O)c2c(O)c(O)cc(O)c21
SELFIES: [O][=C][C][=C][Branch1][#C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C15H10O8/c16-3-4-1-5-8(15(23)11(4)19)14(22)9-6(17)2-7(18)13(21)10(9)12(5)20/h1-2,16-19,21,23H,3H2
Topological polar surface area: 156.0
XLogP: 1.9
The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
IUPAC name: (2S)-5-hydroxy-7-methoxy-6,8-dimethyl-2-phenyl-2,3-dihydrochromen-4-one
SMILES: COc1c(C)c(O)c2c(c1C)O[C@H](c1ccccc1)CC2=O
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=O]
InChI: InChI=1S/C18H18O4/c1-10-16(20)15-13(19)9-14(12-7-5-4-6-8-12)22-18(15)11(2)17(10)21-3/h4-8,14,20H,9H2,1-3H3/t14-/m0/s1
Topological polar surface area: 55.8
XLogP: 3.8