introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-hydroxyadipic acid. It derives from an adipoyl-CoA.
IUPAC name: 6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-hydroxy-6-oxohexanoic acid
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(O)CCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H44N7O20P3S/c1-27(2,21(40)24(41)30-7-6-16(36)29-8-9-58-26(42)14(35)4-3-5-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-20(53-55(43,44)45)19(39)25(52-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-15,19-21,25,35,39-40H,3-11H2,1-2H3,(H,29,36)(H,30,41)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 447.0
XLogP: -6.0
The molecule is a steroid lactone, a 21-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
IUPAC name: (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
SMILES: C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@@H1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
Topological polar surface area: 145.0
XLogP: 1.0
The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a hexanoic acid and a heptanoic acid. It is a tautomer of a 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] heptanoate
SMILES: CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C]
InChI: InChI=1S/C18H36NO8P/c1-3-5-7-9-10-17(20)24-14-16(27-18(21)11-8-6-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23)/t16-/m1/s1
Topological polar surface area: 134.0
XLogP: 0.0
The molecule is conjugate base of 2,3-dihydrobiochanin A arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a 2,3-dihydrobiochanin A.
IUPAC name: 7-hydroxy-3-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-5-olate
SMILES: COc1ccc(C2COc3cc([O-])cc(O)c3C2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3/p-1
Topological polar surface area: 78.8
XLogP: 3.0
The molecule is a potassium salt that is the monopotassium salt of carbonic acid. It has fungicidal properties and is used in organic farming for the control of powdery mildew and apple scab. It has a role as a food acidity regulator, a raising agent, a buffer and an antifungal agrochemical. It is a potassium salt and an organic salt. It contains a hydrogencarbonate.
IUPAC name: potassium;hydrogen carbonate
SMILES: O=C([O-])O.[K+]
SELFIES: [O][=C][Branch1][C][O-1][O].[K+1]
InChI: InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
Topological polar surface area: 60.4
The molecule is a nucleobase analogue that is uracil substituted with a (1,4-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
IUPAC name: 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione
SMILES: CC(=O)C=Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)CCO
SELFIES: [C][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][O]
InChI: InChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/t7-,8+/m1/s1
Topological polar surface area: 160.0
XLogP: -2.1
The molecule is an amino pentasaccharide that is 2-acetamido-2-deoxyglucopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by 2-O-(alpha-L-fucopyranosyl)-beta-D-galactopyranosyl and 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups, respectively. It is an amino pentasaccharide and a member of acetamides.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](N=C(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][Ring2][#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@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][P][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][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@@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C34H58N2O25/c1-8-17(42)22(47)25(50)32(54-8)61-29-24(49)19(44)12(5-38)57-34(29)60-28-16(36-10(3)41)30(52)55-14(20(28)45)7-53-31-15(35-9(2)40)21(46)27(13(6-39)58-31)59-33-26(51)23(48)18(43)11(4-37)56-33/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30?,31+,32-,33-,34-/m0/s1
Topological polar surface area: 425.0
XLogP: -9.6
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydecanoic acid. It is a (R)-3-hydroxyacyl-CoA and a 3-hydroxydecanoyl-CoA. It derives from a decanoic acid. It is a conjugate acid of a (R)-3-hydroxydecanoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxydecanethioate
SMILES: CCCCCCC[C@@H](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@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 409.0
XLogP: -2.9
The molecule is an optically active form of 2-aminoadipic acid having D-configuration. It has a role as a metabolite. It is an enantiomer of a L-2-aminoadipic acid.
IUPAC name: (2R)-2-aminohexanedioic acid
SMILES: N[C@H](CCCC(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1
Topological polar surface area: 101.0
XLogP: -3.1
The molecule is a monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'. It has a role as a thyroid hormone, a human metabolite and an apoptosis inducer. It is an iodophenol, a 2-halophenol, a monocarboxylic acid and an aromatic ether.
IUPAC name: 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid
SMILES: O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
Topological polar surface area: 66.8
XLogP: 5.2
The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a neolignan and a member of phenols.
IUPAC name: (1R,2S)-2-[4-[(3R,3aS,6R,6aS)-6-[4-[(1R,2S)-1,3-dihydroxy-1-(3-hydroxy-2-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILES: COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3cc(OC)c(O[C@@H](CO)[C@H](O)c4cccc(O)c4OC)c(OC)c3)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][Ring2][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Branch1][Branch2][C@@H1][O][C][C@@H1][C@H1][Ring1][Branch1][C][O][C@H1][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch2][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring2][=Branch2][O][C][=C][C][=C][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C42H50O16/c1-49-29-12-21(10-11-27(29)45)36(47)34(17-43)57-41-30(50-2)13-22(14-31(41)51-3)38-25-19-56-39(26(25)20-55-38)23-15-32(52-4)42(33(16-23)53-5)58-35(18-44)37(48)24-8-7-9-28(46)40(24)54-6/h7-16,25-26,34-39,43-48H,17-20H2,1-6H3/t25-,26-,34+,35+,36-,37-,38+,39+/m1/s1
Topological polar surface area: 214.0
XLogP: 2.6
The molecule is an optically active monocarboxylic acid also having amide and phosphonate functional groups. It has a role as an epitope. It is a monocarboxylic acid, an organic phosphonate and a dicarboxylic acid monoamide. It derives from a glutaric acid.
IUPAC name: 5-[[(1S)-1-[hydroxy-[2-oxo-2-(2-phenylethylamino)ethoxy]phosphoryl]-2-phenylethyl]amino]-5-oxopentanoic acid
SMILES: O=C(O)CCCC(O)=N[C@H](Cc1ccccc1)P(=O)(O)OCC(O)=NCCc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1
Topological polar surface area: 142.0
XLogP: 1.5
The molecule is a carboxamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-tyrosinamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a member of phenols and a dicarboxylic acid monoamide.
IUPAC name: (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES: NCCCCN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H]1O[C@@H]1C(=O)O
SELFIES: [N][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][O][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H23N3O6/c18-7-1-2-8-19-15(22)12(9-10-3-5-11(21)6-4-10)20-16(23)13-14(26-13)17(24)25/h3-6,12-14,21H,1-2,7-9,18H2,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1
Topological polar surface area: 154.0
XLogP: -2.7
The molecule is a vinylaziridine that consists of aziridine having a single vinyl group located at position 1. It is a vinylaziridine and a member of 1-vinylaziridines.
IUPAC name: 1-ethenylaziridine
SMILES: C=CN1CC1
SELFIES: [C][=C][N][C][C][Ring1][Ring1]
InChI: InChI=1S/C4H7N/c1-2-5-3-4-5/h2H,1,3-4H2
Topological polar surface area: 3.0
XLogP: 0.8
The molecule is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of a 1H-imidazole.
IUPAC name: 1H-imidazol-3-ium
SMILES: c1c[nH+]c[nH]1
SELFIES: [C][=C][NH1+1][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1
Topological polar surface area: 29.9
XLogP: 0.2
The molecule is a carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate sulfonate and a carbohydrate acid derivative. It derives from a D-gluconic acid. It is a conjugate acid of a 6-deoxy-6-sulfo-D-gluconate(2-).
IUPAC name: (2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfohexanoic acid
SMILES: O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS(=O)(=O)O
SELFIES: [O][=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][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O9S/c7-2(1-16(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1
Topological polar surface area: 181.0
XLogP: -3.8
The molecule is a D-glucopyranose 6-phosphate(2-) resulting from deprotonation of the phosphate OH groups of D-galactopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-galactopyranose 6-phosphate.
IUPAC name: [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1
Topological polar surface area: 163.0
XLogP: -4.4
The molecule is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 6. It derives from a D-galactopyranose.
IUPAC name: [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: O=S(=O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6?/m1/s1
Topological polar surface area: 162.0
XLogP: -3.5
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP(+)-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells. It has a role as a teratogenic agent, an antimetabolite and an EC 1.1.1.44 (NADP(+)-dependent decarboxylating phosphogluconate dehydrogenase) inhibitor. It is an aminopyridine, a primary amino compound and a monocarboxylic acid amide. It derives from a 6-aminonicotinic acid.
IUPAC name: 6-aminopyridine-3-carboxamide
SMILES: N=C(O)c1ccc(=N)[nH]c1
SELFIES: [N][=C][Branch1][C][O][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1]
InChI: InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
Topological polar surface area: 82.0
XLogP: 0.7
The molecule is a monocarboxylic acid anion that is the conjugate base of mupirocin obtained by the deprotonation of the carboxy group; major microspecies at pH 7.3. It is a conjugate base of a mupirocin.
IUPAC name: 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
SMILES: C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][C@@H1][O][C][C@H1][Branch1][S][C][C@@H1][O][C@H1][Ring1][Ring1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
Topological polar surface area: 149.0
XLogP: 3.7
The molecule is a pyridinium ion obtained by protonation of the pyridine nitrogen of GS4012 free base. It is a conjugate acid of a GS4012 free base.
IUPAC name: 4-[2-(4-methoxyphenyl)sulfanylethyl]pyridin-1-ium
SMILES: COc1ccc(SCCc2cc[nH+]cc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][N][S][C][C][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][=C][Ring1][#C]
InChI: InChI=1S/C14H15NOS/c1-16-13-2-4-14(5-3-13)17-11-8-12-6-9-15-10-7-12/h2-7,9-10H,8,11H2,1H3/p+1
Topological polar surface area: 48.7
XLogP: 3.5
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a hexanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCC(=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][=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/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 400.0
XLogP: -4.1
The molecule is a hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It is a hydroxyoctadecanoic acid and a secondary alcohol. It is a conjugate acid of a 12-hydroxyoctadecanoate.
IUPAC name: 12-hydroxyoctadecanoic acid
SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
Topological polar surface area: 57.5
XLogP: 6.5
The molecule is an acetylenic fatty acid that is nonadeca-5,7-diynoic acid substituted by a furan-2-yl group at position 19. Isolated from Polyalthia evecta, it exhibits anti-HSV-1 and antiplasmodial activity. It has a role as a metabolite, an antiplasmodial drug and an anti-HSV-1 agent. It is a member of furans and an acetylenic fatty acid.
IUPAC name: 19-(furan-2-yl)nonadeca-5,7-diynoic acid
SMILES: O=C(O)CCCC#CC#CCCCCCCCCCCCc1ccco1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][#C][C][#C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][O][Ring1][Branch1]
InChI: InChI=1S/C23H32O3/c24-23(25)20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-19-17-21-26-22/h17,19,21H,1-5,7,9,11,13-16,18,20H2,(H,24,25)
Topological polar surface area: 50.4
XLogP: 7.2
The molecule is a retinal in which the double bond alpha- to the aldehyde group has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It has a role as a human metabolite.
IUPAC name: (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][\C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-
Topological polar surface area: 17.1
XLogP: 6.2
The molecule is an N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid. It is a conjugate acid of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate.
IUPAC name: 6-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]hexanoic acid
SMILES: O=C(O)CCCCCN=C(O)Cc1ccc(O)c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)
Topological polar surface area: 132.0
XLogP: 1.7