introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of benzimidazoles that is the amide obtained by formal condensation of the carboxy group of 3-(2-cyclohexylbenzimidazol-1-yl)propanoic acid with the amino group of (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of benzimidazoles, a monocarboxylic acid amide and a bridged compound.
IUPAC name: 3-(2-cyclohexylbenzimidazol-1-yl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
SMILES: CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N=C(O)CCn1c(C3CCCCC3)nc3ccccc31)C2
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch2][Ring1][#C][N][=C][Branch1][C][O][C][C][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][O]
InChI: InChI=1S/C26H37N3O/c1-25(2)19-13-15-26(25,3)22(17-19)28-23(30)14-16-29-21-12-8-7-11-20(21)27-24(29)18-9-5-4-6-10-18/h7-8,11-12,18-19,22H,4-6,9-10,13-17H2,1-3H3,(H,28,30)/t19-,22-,26+/m1/s1
Topological polar surface area: 46.9
XLogP: 5.8
The molecule is a cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.
IUPAC name: (6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12
SELFIES: [O][=C][Branch1][C][O-1][C][=C][Branch1][#Branch2][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C@@H1][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][Ring1][=C]
InChI: InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1
Topological polar surface area: 147.0
XLogP: 1.9
The molecule is an N-acetyl-L-amino acid that is L-cysteine in which the hydrogen of the thiol group has been replace by a 1,2-dicarboxyethyl group. The first metabolite in the disposal of S-(2-succino)-L-cysteine by Bacillus subtilis. It is a N-acetyl-L-amino acid, a L-cysteine derivative and a tricarboxylic acid. It is a conjugate acid of a N-acetyl-S-(2-succino)-L-cysteine(3-).
IUPAC name: 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanylbutanedioic acid
SMILES: CC(O)=N[C@@H](CSC(CC(=O)O)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][P][C][S][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H13NO7S/c1-4(11)10-5(8(14)15)3-18-6(9(16)17)2-7(12)13/h5-6H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-,6?/m0/s1
Topological polar surface area: 166.0
XLogP: -1.1
The molecule is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid.
IUPAC name: [(1S,2S,5R,6R,9R,12S,13S,14S,15R,17R,18S)-9,12-diacetyloxy-6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@H]1[C@]2(C)C[C@@]3(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13O)[C@@H](OC(C)=O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@][Branch1][C][C][C][C@@][Branch1][C][O][C@][Branch1][C][C][Branch2][Branch1][Branch2][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Ring2][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch1][Ring1][P][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][Ring2][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring2][Ring2][Ring2][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C36H44O13/c1-9-17(2)29(40)49-31-33(6)16-35(42)34(7,22(33)14-23(39)44-8)21-10-12-32(5)25(24(21)28(36(31,35)43)47-19(4)38)26(46-18(3)37)30(41)48-27(32)20-11-13-45-15-20/h9,11,13,15,21-22,26-28,31,42-43H,10,12,14,16H2,1-8H3/b17-9+/t21-,22-,26+,27-,28-,31-,32+,33+,34+,35+,36+/m0/s1
Topological polar surface area: 185.0
XLogP: 2.0
The molecule is a toluate that is the conjugate base of p-toluic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a p-toluic acid.
IUPAC name: 4-methylbenzoate
SMILES: Cc1ccc(C(=O)[O-])cc1
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1
Topological polar surface area: 40.1
XLogP: 2.9
The molecule is a five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom. It has a role as a reagent. It is a dicarboximide, a pyrrolidinone and an organobromine compound. It derives from a succinimide.
IUPAC name: 1-bromopyrrolidine-2,5-dione
SMILES: O=C1CCC(=O)N1Br
SELFIES: [O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Br]
InChI: InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2
Topological polar surface area: 37.4
XLogP: -0.1
The molecule is a glycosyloxyflavone that is 3,5,7-trihydroxy-4'-methoxy-8-prenylflavone in which the hydroxy group at position 3 has been converted into its alpha-L-rhamnopyranoside. It has a role as a plant metabolite, an anti-inflammatory agent, an antineoplastic agent and an apoptosis inducer. It derives from an alpha-L-rhamnopyranose.
IUPAC name: 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][C][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][Ring2][Ring2][Ring1]
InChI: InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
Topological polar surface area: 155.0
XLogP: 3.5
The molecule is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. It derives from a succinic acid.
IUPAC name: 2,2-dimethylbutanedioic acid
SMILES: CC(C)(CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
Topological polar surface area: 74.6
XLogP: 0.2
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-octadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 18:0. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-3-hydroxy-2-octadecanoyloxypropyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
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][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1
Topological polar surface area: 133.0
XLogP: 5.6
The molecule is a member of the class of benzenes that is benzene substituted by a [(methanesulfonyl)methanesulfonyl]methyl group. It has a role as a metabolite. It is a sulfone and a member of benzenes.
IUPAC name: methylsulfonylmethylsulfonylmethylbenzene
SMILES: CS(=O)(=O)CS(=O)(=O)Cc1ccccc1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H12O4S2/c1-14(10,11)8-15(12,13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
Topological polar surface area: 85.0
XLogP: 0.6
The molecule is a D-alanyl ester that results from the formal condensation of the alcoholic hydroxy group of (2R)-lactic acid with the carboxylic acid group of D-alanine. It is a depsipeptide and a D-alanyl ester. It derives from a (R)-lactic acid. It is a tautomer of a D-alanyl-(R)-lactic acid zwitterion.
IUPAC name: (2R)-2-[(2R)-2-aminopropanoyl]oxypropanoic acid
SMILES: C[C@@H](N)C(=O)O[C@H](C)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1
Topological polar surface area: 89.6
XLogP: -2.7
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-amino-3-phenylpropanoic acid. It derives from a (R)-3-amino-3-phenylpropanoic acid. It is a conjugate acid of a (3R)-3-ammonio-3-phenylpropanoyl-CoA(3-).
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-amino-3-phenylpropanethioate
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[C@@H](N)c1ccccc1
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][C@@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18-,19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 415.0
XLogP: -7.4
The molecule is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
IUPAC name: 4-[9-(dimethylamino)-2,2,4,11,11-pentamethylnaphtho[2,3-g]quinolin-1-ium-1-yl]butanoic acid
SMILES: CC1=CC(C)(C)N(CCCC(=O)O)c2cc3c(cc21)C=C1C=CC(=[N+](C)C)C=C1C3(C)C
SELFIES: [C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][#C][Branch1][C][C][C]
InChI: InChI=1S/C28H34N2O2/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5/h10-11,13-17H,8-9,12H2,1-7H3/p+1
Topological polar surface area: 43.6
XLogP: 4.0
The molecule is a tripeptide composed of two L-leucine units and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a L-serine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(C)C)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H29N3O5/c1-8(2)5-10(16)13(20)17-11(6-9(3)4)14(21)18-12(7-19)15(22)23/h8-12,19H,5-7,16H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t10-,11-,12-/m0/s1
Topological polar surface area: 142.0
XLogP: -2.3
The molecule is a ketooctose derivative that is D-glycero-D-altro-octulose carrying a single phosphate substituent at position 8. It has a role as a mouse metabolite. It is a ketooctose derivative and a ketose phosphate.
IUPAC name: [(2R,3R,4R,5R,6S)-2,3,4,5,6,8-hexahydroxy-7-oxooctyl] dihydrogen phosphate
SMILES: O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][Ring1][C][O][C@@H1][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][O]
InChI: InChI=1S/C8H17O11P/c9-1-3(10)5(12)7(14)8(15)6(13)4(11)2-19-20(16,17)18/h4-9,11-15H,1-2H2,(H2,16,17,18)/t4-,5-,6-,7+,8-/m1/s1
Topological polar surface area: 205.0
XLogP: -5.6
The molecule is an organic sodium salt of prednisolone phosphate. It is an ophthalmology drug used for the treatment of short-term inflammatory eye conditions and helps relieve inflammation, redness and irritation of the eyes. It has a role as an ophthalmology drug, an anti-inflammatory agent, a glucocorticoid receptor agonist, a prodrug and an anti-allergic agent. It is an organic sodium salt and a glucocorticoid. It contains a prednisolone phosphate(2-).
IUPAC name: disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]
SELFIES: [C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1]
InChI: InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1
Topological polar surface area: 147.0
The molecule is an organic cation that is the conjugate acid of methymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methymycin.
IUPAC name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-9-en-4-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O
SELFIES: [C][C][C@H1][O][C][=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][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C@][Ring2][Ring1][=N][Branch1][C][C][O]
InChI: InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1
Topological polar surface area: 107.0
XLogP: 2.7
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite and a neuroprotective agent. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle.
IUPAC name: [(8R,9S,10R,11R)-8-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate
SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)[C@H]2OC(C)=O
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C27H32O10/c1-12-13(2)23(37-15(4)29)17-10-19-25(35-11-34-19)27(33-8)21(17)20-16(22(12)36-14(3)28)9-18(30-5)24(31-6)26(20)32-7/h9-10,12-13,22-23H,11H2,1-8H3/t12-,13+,22+,23+/m0/s1
Topological polar surface area: 108.0
XLogP: 4.1
The molecule is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from an isoamylol.
IUPAC name: 3-methylbutyl acetate
SMILES: CC(=O)OCCC(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
Topological polar surface area: 26.3
XLogP: 2.0
The molecule is an ADP-L-glycero-D-manno-heptose having beta-configuration at the anomeric centre of the heptose. It is a conjugate acid of an ADP-L-glycero-beta-D-manno-heptose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](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][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1
Topological polar surface area: 332.0
XLogP: -6.8
The molecule is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by a 5-hydroxyindol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a violaceinate.
IUPAC name: 3-(2-hydroxy-1H-indol-3-yl)-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid
SMILES: O=C(O)c1[nH]c(-c2c[nH]c3ccc(O)cc23)cc1-c1c(O)[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][NH1][C][Branch1][P][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][=C][C][=Ring1][#C][C][=C][Branch1][C][O][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)
Topological polar surface area: 125.0
XLogP: 3.7
The molecule is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycodeoxycholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILES: C[C@H](CCC([O-])=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C26H41NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-19,21,24,28,30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,21+,24+,25+,26-/m1/s1
Topological polar surface area: 127.0
XLogP: 3.3
The molecule is the tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It contains a carboprost(1-) and a member of Htris.
IUPAC name: (Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoate;[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium
SMILES: CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O.NC(CO)(CO)CO
SELFIES: [C][C][C][C][C][C@][Branch1][C][C][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@@H1][Ring1][#C][O].[N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1
Topological polar surface area: 189.0
The molecule is a 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have R-configuration; the (R,R)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist, a serotonin uptake inhibitor and a metabolite. It is a conjugate base of a (R,R)-tramadol(1+). It is an enantiomer of a (S,S)-tramadol.
IUPAC name: (1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
SMILES: COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C@@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][P]
InChI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
Topological polar surface area: 32.7
XLogP: 2.6
The molecule is a semisynthetic derivative obtained by alkaline hydrolysis of the macrocyclic lactone ring of brefeldin A. It is a secondary allylic alcohol, a triol, an alpha,beta-unsaturated monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an alicyclic compound and a semisynthetic derivative. It derives from a brefeldin A.
IUPAC name: (E,4R)-4-hydroxy-4-[(1R,2S,4S)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
SMILES: C[C@H](O)CCC/C=C/[C@@H]1C[C@H](O)C[C@H]1[C@H](O)/C=C/C(=O)O
SELFIES: [C][C@H1][Branch1][C][O][C][C][C][/C][=C][/C@@H1][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H26O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,11-15,17-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
Topological polar surface area: 98.0
XLogP: 1.0
The molecule is an oxo dicarboxylic acid. It derives from a malonic acid. It is a conjugate acid of an oxomalonate(1-).
IUPAC name: 2-oxopropanedioic acid
SMILES: O=C(O)C(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)
Topological polar surface area: 91.7
XLogP: 0.7