introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-phenylacetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanyl-1-(carboxylatomethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CS/C(Cc1ccccc1)=N\O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][=Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][P][C][S][/C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][\O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1/b22-15-/t12-,13-/m0/s1
Topological polar surface area: 224.0
XLogP: -1.2
The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid.
IUPAC name: (5R,6S)-6-azaniumyl-5-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILES: N[C@H]1C(C(=O)O)=CC=C[C@H]1O
SELFIES: [N][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m1/s1
Topological polar surface area: 88.0
XLogP: -2.1
The molecule is a tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. It is a tetrasaccharide derivative and a carbohydrate phosphate. It derives from a D-glyceric acid.
IUPAC name: (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R)-1-carboxy-2-hydroxyethoxy]-3-hydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[[5-aminopentoxy(hydroxy)phosphoryl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxypropanoic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](COP(=O)(O)OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](COP(=O)(O)OCCCCCN)O[C@H](O[C@H](CO)C(=O)O)[C@@H]4N=C(C)O)[C@H](N=C(C)O)[C@@H](O)[C@@H]3O)O[C@H](O[C@H](CO)C(=O)O)[C@@H]2N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][=Branch2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][Branch1][Ring1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C][C][N][O][C@H1][Branch1][N][O][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O][O][C@H1][Branch1][N][O][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Ring2][Branch1][S][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=C][O]
InChI: InChI=1S/C43H75N5O33P2/c1-16(52)45-26-34(60)30(56)20(10-49)74-40(26)80-36-28(47-18(3)54)42(75-21(11-50)38(62)63)79-25(33(36)59)15-73-83(68,69)72-13-23-31(57)35(61)27(46-17(2)53)41(77-23)81-37-29(48-19(4)55)43(76-22(12-51)39(64)65)78-24(32(37)58)14-71-82(66,67)70-9-7-5-6-8-44/h20-37,40-43,49-51,56-61H,5-15,44H2,1-4H3,(H,45,52)(H,46,53)(H,47,54)(H,48,55)(H,62,63)(H,64,65)(H,66,67)(H,68,69)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,40-,41-,42+,43+/m1/s1
Topological polar surface area: 584.0
XLogP: -13.9
The molecule is a quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzoyl group at position 2. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a quinazoline alkaloid and a member of phenols.
IUPAC name: 2-(4-hydroxybenzoyl)-3H-quinazolin-4-one
SMILES: O=C(c1ccc(O)cc1)c1nc(O)c2ccccc2n1
SELFIES: [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O]
InChI: InChI=1S/C15H10N2O3/c18-10-7-5-9(6-8-10)13(19)14-16-12-4-2-1-3-11(12)15(20)17-14/h1-8,18H,(H,16,17,20)
Topological polar surface area: 78.8
XLogP: 1.9
The molecule is a biflavonoid consisting of two molecules of afzelechin joined by a (4alpha->8) linkage. It has a role as a plant metabolite. It is a proanthocyanidin and a biflavonoid. It derives from an afzelechin.
IUPAC name: (2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)[C@@H](O)C4)[C@@H]2O)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Branch1][=C][C@H1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch2][Ring2][Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Ring1][=C][C@@H1][Ring2][Ring1][S][O][C][=C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26-,27-,28+,29+/m0/s1
Topological polar surface area: 180.0
XLogP: 3.1
The molecule is a flavanone glycoside that is (-)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a monosaccharide derivative, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from a (-)-taxifolin. It is an enantiomer of an astilbin.
IUPAC name: (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C@@H1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1
Topological polar surface area: 186.0
XLogP: 0.4
The molecule is a polyketide that is 4-hydroxypyran-2-one carrying an additional 4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl group at position 6; produced due to derailment from the canonical 2',4,4',6'-tetrahydroxychalcone-producing reaction pathway. It has a role as a plant metabolite. It is a member of 2-pyranones, a polyketide, an enone and a member of phenols.
IUPAC name: 4-hydroxy-6-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]pyran-2-one
SMILES: O=C(/C=C/c1ccc(O)cc1)Cc1cc(O)cc(=O)o1
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+
Topological polar surface area: 83.8
XLogP: 1.5
The molecule is a meroterpenoid found in Guignardia and Fusarium species and shown to exhibit inhibitory activity against Candida albicans growth. It has a role as an antifungal agent and a fungal metabolite. It is a meroterpenoid, a tertiary alcohol, a primary alcohol, an organic hydroxy compound, an organic heterotetracyclic compound, a triol and a tertiary alpha-hydroxy ketone.
IUPAC name: (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILES: C[C@@]12CC[C@@H]([C@](C)(O)CO)[C@@H]1CC1=C(O2)[C@@H]2C[C@@](O)(CO2)C1=O
SELFIES: [C][C@@][C][C][C@@H1][Branch1][#Branch2][C@][Branch1][C][C][Branch1][C][O][C][O][C@@H1][Ring1][#Branch2][C][C][=C][Branch1][Ring2][O][Ring1][=C][C@@H1][C][C@@][Branch1][C][O][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C17H24O6/c1-15(20,7-18)10-3-4-16(2)11(10)5-9-13(23-16)12-6-17(21,8-22-12)14(9)19/h10-12,18,20-21H,3-8H2,1-2H3/t10-,11+,12+,15-,16-,17-/m1/s1
Topological polar surface area: 96.2
XLogP: -0.8
The molecule is a disaccharide consisting of a beta-D-galactopyranose residue joined to a D-xylopyranose residue by a (1->4) glycosidic bond. Used to diagnose hypolactasia (lactose intolerance as a result of lactase deficiency) via presence of D-xylose after cleavage by lactase. It has a role as a diagnostic agent. It derives from a beta-D-galactose and a D-xylopyranose.
IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][P][O][C@@H1][C][O][C][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][C][O]
InChI: InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10?,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (8Z,11Z,14Z-eicosatrienoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
IUPAC name: [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40H,3-10,12,14-16,19,21,23-36H2,1-2H3/b13-11-,18-17-,22-20-/t37-/m0/s1
Topological polar surface area: 72.8
XLogP: 13.9
The molecule is a steroid saponin that is 17alpha-pregnenolone which is substituted by hydroxy groups at positions 8, 12beta, 14beta and 17beta, in which the 14beta-hydrocy group has been acylated by formal condensation with the carboxy group of (2E)-3,4-dimethylpent-2-enoic acid, and in which the hydroxy group at position 3 has been glycosylated with 2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranos. A C-21 steroidal glycoside, it is the essential active ingredient of the traditional Chinese medicine Qingyangshen, isolated from Cynanchum otophyllum and used to treat epilepsy and rheumatic pain. It has a role as a plant metabolite and an anticonvulsant. It is an 8-hydroxy steroid, a 14beta-hydroxy steroid, a 17beta-hydroxy steroid, a steroid saponin, a trisaccharide derivative and a tertiary alpha-hydroxy ketone.
IUPAC name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1
SELFIES: [C][O][C@H1][C][C@H1][Branch2][=Branch1][Ring2][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Branch1][Ring2][=C][C][C@][Branch1][C][O][C@@H1][Ring1][Branch2][C][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][Branch1][C][C][C][C@@][Branch1][C][C][C@][Ring1][P][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Branch1][C][O][C][Branch1][C][C][=O][C][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Ring2][#Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49-/m1/s1
Topological polar surface area: 207.0
XLogP: 3.7
The molecule is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52D acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 280 nM, 6 nM, and 49 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.
IUPAC name: 3-[[(2S)-1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES: NCCCNCCCCN=C(O)[C@H](Cc1ccccc1)N=C(O)C1OC1C(=O)O
SELFIES: [N][C][C][C][N][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][O][C][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30N4O5/c21-9-6-11-22-10-4-5-12-23-18(25)15(13-14-7-2-1-3-8-14)24-19(26)16-17(29-16)20(27)28/h1-3,7-8,15-17,22H,4-6,9-13,21H2,(H,23,25)(H,24,26)(H,27,28)/t15-,16?,17?/m0/s1
Topological polar surface area: 146.0
XLogP: -2.4
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-malonyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-malonyl-ADP-D-ribose.
IUPAC name: 3-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-3-oxopropanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(O)[C@H](OC(=O)CC(=O)[O-])[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1][C@@H1][Ring1][=N][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H25N5O17P2/c19-15-10-16(21-4-20-15)23(5-22-10)17-13(29)11(27)6(37-17)2-35-41(31,32)40-42(33,34)36-3-7-12(28)14(18(30)38-7)39-9(26)1-8(24)25/h4-7,11-14,17-18,27-30H,1-3H2,(H,24,25)(H,31,32)(H,33,34)(H2,19,20,21)/p-3/t6-,7-,11-,12-,13-,14-,17-,18?/m1/s1
Topological polar surface area: 343.0
XLogP: -5.4
The molecule is a leukotriene anion that is the conjugate base of 20-hydroxy-6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a leukotriene anion. It derives from a 6-trans-leukotriene B4(1-). It is a conjugate base of a 20-hydroxy-6-trans-leukotriene B4.
IUPAC name: (5S,6E,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoate
SMILES: O=C([O-])CCC[C@H](O)/C=C/C=C/C=C/[C@H](O)C/C=C\CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1
Topological polar surface area: 101.0
XLogP: 3.2
The molecule is a tetracyclic sesterterpenoid obtained by by expressing a small gene cluster consisting of a terpene synthase (Nf SS) and a cytochrome P450 monooxygenase (Nf P450). It is a sesterterpenoid, a carbopolycyclic compound and a tertiary allylic alcohol.
IUPAC name: (1R,2Z,6R,7S,10S,11R,13R,16R,17S)-2,6,10,13-tetramethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-2-en-1-ol
SMILES: C/C1=C2\CC[C@@H](C)[C@@H]2CC[C@H](C)[C@H]2C[C@@]3(C)CC[C@H](C(C)C)[C@@H]3C[C@]12O
SELFIES: [C][/C][=C][\C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@H1][Branch1][C][C][C@H1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][Ring1][=Branch2][C][C@][Ring2][Ring1][Branch2][Ring1][=N][O]
InChI: InChI=1S/C25H42O/c1-15(2)19-11-12-24(6)13-22-17(4)8-9-20-16(3)7-10-21(20)18(5)25(22,26)14-23(19)24/h15-17,19-20,22-23,26H,7-14H2,1-6H3/b21-18-/t16-,17+,19-,20+,22-,23+,24-,25+/m1/s1
Topological polar surface area: 20.2
XLogP: 6.7
The molecule is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are tetradecanoyl and (11Z)-octadec-11-enoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from a cis-vaccenic acid.
IUPAC name: [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)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][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][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/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/b18-16-/t38-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.5
The molecule is a carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'. It has a role as a biological pigment, a food colouring, a fungal metabolite and an Escherichia coli metabolite. It derives from a hydride of a beta-carotene.
IUPAC name: 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O
SELFIES: [C][C][=C][Branch2][Ring2][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][Branch2][=O]
InChI: InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Topological polar surface area: 34.1
XLogP: 11.4
The molecule is a nucleobase analogue that is adenine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a member of 6-aminopurines, an amino acid amide, a glycine derivative, a nucleobase analogue and a monocarboxylic acid amide. It derives from an adenine.
IUPAC name: 2-(7H-purin-6-ylamino)acetamide
SMILES: N=C(O)CNc1nc[nH]c2ncnc1-2
SELFIES: [N][=C][Branch1][C][O][C][N][C][N][=C][NH1][C][=N][C][=N][C][=Ring1][=Branch2][Ring1][Branch1]
InChI: InChI=1S/C7H8N6O/c8-4(14)1-9-6-5-7(11-2-10-5)13-3-12-6/h2-3H,1H2,(H2,8,14)(H2,9,10,11,12,13)
Topological polar surface area: 110.0
XLogP: -0.5
The molecule is a primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals. It is a primary arylamine and a dimethylaniline.
IUPAC name: 2,4-dimethylaniline
SMILES: Cc1ccc(N)c(C)c1
SELFIES: [C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3
Topological polar surface area: 26.0
XLogP: 1.7
The molecule is a non-proteinogenic L-alpha-amino acid that is an analogue of L-phenylalanine having a 2-phenylethyl rather than a benzyl side-chain. It has a role as a bacterial metabolite.
IUPAC name: (2S)-2-amino-4-phenylbutanoic acid
SMILES: N[C@@H](CCc1ccccc1)C(=O)O
SELFIES: [N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
Topological polar surface area: 63.3
XLogP: -1.2
The molecule is dianion of 1-deoxy-D-altro-heptulose 7-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a ketoheptose phosphate. It is a conjugate base of a 1-deoxy-D-altro-heptulose 7-phosphate.
IUPAC name: [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] phosphate
SMILES: CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1
Topological polar surface area: 170.0
XLogP: -4.5
The molecule is a dihydroxyflavanone that is naringenin in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucuronosyl residue. It is a dihydroxyflavanone, a beta-D-glucosiduronic acid, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a naringenin.
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
SMILES: O=C1CC(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
SELFIES: [O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#C]
InChI: InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1
Topological polar surface area: 183.0
XLogP: 0.8
The molecule is the L-enantiomer of 2-methylserine. It is a non-proteinogenic L-alpha-amino acid and a 2-methylserine. It is an enantiomer of a 2-methyl-D-serine. It is a tautomer of a 2-methyl-L-serine zwitterion.
IUPAC name: (2S)-2-amino-3-hydroxy-2-methylpropanoic acid
SMILES: C[C@](N)(CO)C(=O)O
SELFIES: [C][C@][Branch1][C][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m0/s1
Topological polar surface area: 83.6
XLogP: -3.9