introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroid glucuronide anion that is the conjugate base of 17alpha-estradiol 7-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17alpha-estradiol 17-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@H1][Ring2][Ring1][C][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]
InChI: InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1
Topological polar surface area: 140.0
XLogP: 3.3
The molecule is a bile acid anion resulting from deprotonation of the carboxy group of beta-muricholic acid (i.e. the conjugate base of beta-muricholic acid). It is the major species at pH 7.3. It is a conjugate base of a beta-muricholic acid.
IUPAC name: (4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
Topological polar surface area: 101.0
XLogP: 4.6
The molecule is a bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxochol-4-en-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha-hydroxy-3-oxochol-4-en-24-oic acid.
IUPAC name: (4R)-4-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C][=C][C][=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/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1
Topological polar surface area: 77.4
XLogP: 4.9
The molecule is a linear amino trisaccharide comprising a sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and another N-acetyl-beta-D-glucosamine connected by (1->4) linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(9(4-26)36-20(11)35)40-22-17(34)16(33)19(10(5-27)38-22)39-21-12(24-7(2)29)14(31)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.9
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine having a dodecanoyl group at the 1-position and a pentacosanoyl group at the 2-position. It has a role as an epitope.
IUPAC name: 2-[[(2R)-3-dodecanoyloxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)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][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C45H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-15-13-11-9-7-2/h43H,6-42H2,1-5H3/p+1/t43-/m1/s1
Topological polar surface area: 108.0
XLogP: 16.2
The molecule is a 2-deoxy-alpha-D-glucoside having an inosityl group attached at the 1-position. It derives from a myo-inositol. It is a conjugate base of a 1D-myo-inositol 2-ammonio-2-deoxy-alpha-D-glucopyranoside.
IUPAC name: (1R,2R,4S,5R)-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
SMILES: N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6?,7-,8+,9-,10-,11?,12-/m1/s1
Topological polar surface area: 206.0
XLogP: -5.6
The molecule is a carotenoid that is 1,2,4-trimethylmenzene in which the hydrogen at position 3 has been replaced by an all-trans-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl group. Found in photosynthetic green bacteria. It has a role as a bacterial metabolite. It is a carotenoid, a member of benzenes and a carotenoid phi-end group.
IUPAC name: 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethylbenzene
SMILES: CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C
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][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C]
InChI: InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+
Topological polar surface area: 0.0
XLogP: 14.8
The molecule is a glycophytoceramide having a 4-O-[4-(trifluromethyl)benzyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C(F)(F)F)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][O][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C58H104F3NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(65)62-49(53(66)50(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-70-57-55(68)54(67)56(51(44-63)71-57)69-45-47-40-42-48(43-41-47)58(59,60)61/h40-43,49-51,53-57,63-64,66-68H,3-39,44-46H2,1-2H3,(H,62,65)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
Topological polar surface area: 158.0
XLogP: 18.4
The molecule is an alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. It has a role as an antioxidant, a nutraceutical, a vitamin, an antiatherogenic agent, an EC 2.7.11.13 (protein kinase C) inhibitor, an anticoagulant, an immunomodulator, an antiviral agent, a micronutrient and an algal metabolite. It is an enantiomer of a (-)-alpha-tocopherol.
IUPAC name: (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
SELFIES: [C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring1][O]
InChI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
Topological polar surface area: 29.5
XLogP: 10.7
The molecule is a hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid. It derives from a salicylate. It is a conjugate base of a 6-methylsalicylic acid.
IUPAC name: 2-carboxy-3-methylphenolate
SMILES: Cc1cccc([O-])c1C(=O)O
SELFIES: [C][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1
Topological polar surface area: 60.4
XLogP: 2.5
The molecule is a glycosyloxyflavone that is kaempferol attached to a beta-D-allopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a monosaccharide derivative, a trihydroxyflavone and a glycosyloxyflavone. It derives from a beta-D-allose and a kaempferol.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
SELFIES: [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][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#C][Ring1][Branch2]
InChI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17-,18-,21+/m1/s1
Topological polar surface area: 186.0
XLogP: 0.7
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (6R)-6-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#1.
IUPAC name: (6R)-6-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyheptanoic acid
SMILES: C[C@H](CCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C22H29NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-5,8-9,12-14,18-19,22-24H,3,6-7,10-11H2,1-2H3,(H,25,26)/t13-,14+,18-,19-,22-/m1/s1
Topological polar surface area: 118.0
XLogP: 2.8
The molecule is an anthocyanidin 3-O-sophoroside derived from pelargonidin It has a role as a plant metabolite, a mouse metabolite and a rat metabolite. It derives from a pelargonidin.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)O[C@H](CO)[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][=Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1
Topological polar surface area: 240.0
The molecule is a benzoate ester obtained by the formal condensation of coniferol with benzoic acid. It has a role as an antifeedant, an allelochemical and a plant metabolite. It is a benzoate ester and a member of guaiacols. It derives from a coniferol.
IUPAC name: [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate
SMILES: COc1cc(/C=C/COC(=O)c2ccccc2)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][P][/C][=C][/C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+
Topological polar surface area: 55.8
XLogP: 3.5
The molecule is a tetrapeptide composed of L-alanyl, L-asparagyl, L-glutamyl, and L-serine residues joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine, a L-glutamine and a L-serine.
IUPAC name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILES: C[C@H](N)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H26N6O8/c1-6(16)12(25)20-8(4-11(18)24)14(27)19-7(2-3-10(17)23)13(26)21-9(5-22)15(28)29/h6-9,22H,2-5,16H2,1H3,(H2,17,23)(H2,18,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29)/t6-,7-,8-,9-/m0/s1
Topological polar surface area: 257.0
XLogP: -7.5
The molecule is an aryl sulfate that is catechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is an aryl sulfate and a monomethoxybenzene. It derives from a catechol. It is a conjugate acid of a guaiacol sulfate(1-).
IUPAC name: (2-methoxyphenyl) hydrogen sulfate
SMILES: COc1ccccc1OS(=O)(=O)O
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
Topological polar surface area: 81.2
XLogP: 0.7
The molecule is a hexadecadienoic acid in which the two double bonds are located at positions 9 and 12 (the 9Z,12Z-isomer). It has a role as a plant metabolite. It is a conjugate acid of a (9Z,12Z)-hexadecadienoate.
IUPAC name: (9Z,12Z)-hexadeca-9,12-dienoic acid
SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,17,18)/b5-4-,8-7-
Topological polar surface area: 37.3
XLogP: 5.5
The molecule is a N(6)-acyl-L-lysine having (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl as the N(6)-acyl group. It is a proteinogenic amino acid, a N(6)-acyl-L-lysine and a pyrrolysine. It is a conjugate base of a L-pyrrolysinium. It is a tautomer of a L-pyrrolysine zwitterion.
IUPAC name: (2S)-2-amino-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoic acid
SMILES: C[C@@H]1CC=N[C@H]1C(O)=NCCCC[C@H](N)C(=O)O
SELFIES: [C][C@@H1][C][C][=N][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1
Topological polar surface area: 105.0
XLogP: -2.8
The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=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][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][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/C41H66N7O18P3S/c1-4-5-6-7-11-14-17-28-29(63-28)18-15-12-9-8-10-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8,10-12,14-15,26-30,34-36,40,51-52H,4-7,9,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b10-8-,14-11-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 413.0
XLogP: -0.4
The molecule is an imidazolium ion having a chloro substituent at the 2-position. It is a conjugate acid of a 2-chloroimidazole.
IUPAC name: 2-chloro-1H-imidazol-3-ium
SMILES: Clc1[nH]cc[nH+]1
SELFIES: [Cl][C][NH1][C][=C][NH1+1][=Ring1][Branch1]
InChI: InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)/p+1
Topological polar surface area: 29.9
XLogP: 1.2
The molecule is an isochromane that is mellein bearing a hydroxy group at position 4. It has a role as an antifungal agent, a fungal metabolite, a plant metabolite, an animal metabolite and an antimicrobial agent. It is a member of isochromanes, a member of phenols and a delta-lactone. It derives from a mellein.
IUPAC name: 4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES: CC1OC(=O)c2c(O)cccc2C1O
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][O]
InChI: InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3
Topological polar surface area: 66.8
XLogP: 1.3
The molecule is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine in which one of the hydrogens at position 2 has been replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine and a member of imidazolines.
IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
SMILES: c1ccc2c(c1)OCC(C1=NCCN1)O2
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][O][Ring1][N]
InChI: InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)
Topological polar surface area: 42.8
XLogP: 0.7
The molecule is a bicine that is amino acetate in which the nitrogen atom is substituted by 2 (2-hydroxyethyl)- groups. It is a conjugate acid of a [bis(2-hydroxyethyl)amino]acetate. It is a tautomer of a N,N-bis(2-hydroxyethyl)glycine.
IUPAC name: 2-[bis(2-hydroxyethyl)azaniumyl]acetate
SMILES: O=C(O)CN(CCO)CCO
SELFIES: [O][=C][Branch1][C][O][C][N][Branch1][Ring2][C][C][O][C][C][O]
InChI: InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
Topological polar surface area: 85.0
XLogP: -3.1
The molecule is a macrolide antibiotic with activity against Neisseria gonorrhoeae, Chlamydia trachomatis, Ureaplasma urealyticum and Mycoplasma hominis. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative, an enone, an epoxide and an aldehyde.
IUPAC name: 2-[(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C@][Branch1][C][C][O][C@H1][Ring1][Ring2][C@@H1][Ring2][Ring2][=Branch1][C]
InChI: InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+/m1/s1
Topological polar surface area: 135.0
XLogP: 2.3
The molecule is a member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 7 and 12 are replaced by bromomethyl and methyl groups, respectively. It has a role as a mutagen. It is a member of tetraphenes and an organobromine compound. It derives from a hydride of a tetraphene.
IUPAC name: 7-(bromomethyl)-12-methylbenzo[a]anthracene
SMILES: Cc1c2ccccc2c(CBr)c2ccc3ccccc3c12
SELFIES: [C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][Ring1][C][Br][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3
Topological polar surface area: 0.0
XLogP: 6.0