introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of carnosic acid. The major species at pH 7.3. It is an abietane diterpenoid, a carbotricyclic compound and a monocarboxylic acid anion. It is a conjugate base of a carnosic acid.
IUPAC name: (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
SMILES: CC(C)c1cc2c(c(O)c1[O-])[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][O-1][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/p-1/t14-,20+/m0/s1
Topological polar surface area: 80.6
XLogP: 5.5
The molecule is an arylmethylammonium that is the conjugate acid of vanillylamine obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a vanillylamine.
IUPAC name: (4-hydroxy-3-methoxyphenyl)methylazanium
SMILES: COc1cc(C[NH3+])ccc1O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][C][NH3+1][=C][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1
Topological polar surface area: 57.1
XLogP: -0.2
The molecule is an organic phosphate that consists of phosphoethanolamine bearing N-amidino and O-methyl substituents. It is a tautomer of a guanidinoethyl methyl phosphate zwitterion.
IUPAC name: 2-(diaminomethylideneamino)ethyl methyl hydrogen phosphate
SMILES: COP(=O)(O)OCCNC(=N)N
SELFIES: [C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)
Topological polar surface area: 120.0
XLogP: -2.6
The molecule is conjugate base of ouabain; major species at pH 7.3. It is a cardenolide glycoside, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabain.
IUPAC name: 4-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]furan-2-olate
SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](c6coc([O-])c6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=N][O][C@H1][C][C@@H1][Branch1][C][O][C@][Branch1][Ring1][C][O][C@H1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][O][C][Branch1][C][O-1][=C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][Ring2][Ring1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,11,13,15-19,21-25,30-38H,3-6,8-10,12H2,1-2H3/p-1/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
Topological polar surface area: 217.0
XLogP: 0.1
The molecule is the ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity. It has a role as an intravenous anaesthetic and a sedative. It is a member of imidazoles and an ethyl ester. It derives from a 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid.
IUPAC name: ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILES: CCOC(=O)c1cncn1[C@H](C)c1ccccc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
Topological polar surface area: 44.1
XLogP: 3.0
The molecule is a meroterpenoid that is (4R)-octa-2,7-dien-4-ol substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has a role as an animal metabolite. It is a meroterpenoid, a secondary alcohol and an olefinic compound.
IUPAC name: (4R)-2-methyl-6-methylideneocta-2,7-dien-4-ol
SMILES: C=CC(=C)C[C@@H](O)C=C(C)C
SELFIES: [C][=C][C][=Branch1][C][=C][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m0/s1
Topological polar surface area: 20.2
XLogP: 3.2
The molecule is a hydrate that is the monohydrate of cilazapril. It is used for the treatment of hypertension and heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It contains a cilazapril.
IUPAC name: (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O.O
SELFIES: [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][C][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][Ring1][=C][=O].[O]
InChI: InChI=1S/C22H31N3O5.H2O/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26;/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28);1H2/t17-,18-,19-;/m0./s1
Topological polar surface area: 100.0
The molecule is the hydrochloride salt of (+)-pilocarpine, a medication used to treat increased pressure inside the eye and dry mouth. It contains a (+)-pilocarpine.
IUPAC name: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
SMILES: CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl
SELFIES: [C][C][C@@H1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][C][=C][N][=C][N][Ring1][Branch1][C].[Cl]
InChI: InChI=1S/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10-;/m0./s1
Topological polar surface area: 44.1
The molecule is the L-enantiomer of valine. It has a role as a nutraceutical, a micronutrient, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a valine and a L-alpha-amino acid. It is a conjugate base of a L-valinium. It is a conjugate acid of a L-valinate. It is an enantiomer of a D-valine. It is a tautomer of a L-valine zwitterion.
IUPAC name: (2S)-2-amino-3-methylbutanoic acid
SMILES: CC(C)[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Topological polar surface area: 63.3
XLogP: -2.3
The molecule is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a cyclic ether, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a secondary alcohol.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][C][O][C@@][Branch2][=Branch2][=Branch1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C@@H1][O][C][C@H1][Branch2][Ring2][Ring2][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][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][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][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][C][C][C][C@@][Ring2][Branch1][=Branch1][Branch1][C][C][C@][Ring2][Branch1][O][Branch1][C][C][C][C@H1][Ring2][Branch1][P][O][C@@H1][Ring2][=Branch1][Ring1][C][Ring2][=Branch1][Branch2]
InChI: InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-45,53-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1
Topological polar surface area: 326.0
XLogP: 0.5
The molecule is a GDP-D-glucose(2-) having alpha-configuration at the anomeric centre. It is a GDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a GDP-alpha-D-glucose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][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][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C][=Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1
Topological polar surface area: 333.0
XLogP: -6.4
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 36:2. It derives from a hexadecanoic acid and an (11Z,14Z)-icosadienoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][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/C44H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,42H,6-13,15,17-19,22-41H2,1-5H3/b16-14-,21-20-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 14.0
The molecule is a derivative of L-gulonic acid having a keto group at the 3-position. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a L-gulonic acid. It is a conjugate acid of a 3-dehydro-L-gulonate.
IUPAC name: (2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoic acid
SMILES: O=C(O)[C@@H](O)C(=O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1
Topological polar surface area: 135.0
XLogP: -2.8
The molecule is an L-proline derivative that is trans-4-hydroxy-L-proline in which the amino hydrogen has been replaced by a methyl group. It has a role as a plant metabolite and an anti-HIV-1 agent. It is a L-proline derivative and a pyrrolidine alkaloid. It derives from a trans-4-hydroxy-L-proline.
IUPAC name: (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
SMILES: CN1C[C@H](O)C[C@H]1C(=O)O
SELFIES: [C][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5+/m1/s1
Topological polar surface area: 60.8
XLogP: -2.9
The molecule is a 3beta-hydroxy-4alpha-methylsteroid-4beta-carboxylate resulting from the deprotonation of the carboxy group of 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid.
IUPAC name: (3S,4R,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][N][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29-/m1/s1
Topological polar surface area: 60.4
XLogP: 8.3
The molecule is an L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a pentahomomethionine. It is a tautomer of a L-pentahomomethionine zwitterion.
IUPAC name: (2S)-2-amino-9-methylsulfanylnonanoic acid
SMILES: CSCCCCCCC[C@H](N)C(=O)O
SELFIES: [C][S][C][C][C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/t9-/m0/s1
Topological polar surface area: 88.6
XLogP: -0.2
The molecule is a dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.
IUPAC name: 1,4-dichloro-2-phenylbenzene
SMILES: Clc1ccc(Cl)c(-c2ccccc2)c1
SELFIES: [Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
InChI: InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is a cationic sphingoid that is the conjugate acid of 4-hydroxy-15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]azanium
SMILES: CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C17H37NO3/c1-14(2)11-9-7-5-3-4-6-8-10-12-16(20)17(21)15(18)13-19/h14-17,19-21H,3-13,18H2,1-2H3/p+1/t15-,16+,17-/m0/s1
Topological polar surface area: 88.3
XLogP: 3.8
The molecule is a 1-O-alkyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group. The S enantiomer of selachyl alcohol. It is a (9Z)-1-O-octadec-9-enyl glycerol and a 1-O-alkyl-sn-glycerol.
IUPAC name: (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol
SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1
Topological polar surface area: 49.7
XLogP: 6.7
The molecule is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone, a quercetin O-glycoside and a member of flavonols. It derives from an alpha-L-rhamnopyranose.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][S][=C][Ring2][Ring1][Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1
Topological polar surface area: 186.0
XLogP: 0.9
The molecule is a steroid alkaloid that is 5alpha-pregnane substituted by a N-methylamino group at position 20 and a beta-N-methylbenzamido group at position 3. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an antiplasmodial drug and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a steroid alkaloid and a member of benzamides. It derives from a hydride of a 5alpha-pregnane.
IUPAC name: N-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide
SMILES: CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][N][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1
Topological polar surface area: 32.299
XLogP: 7.3
The molecule is an orthotellurate ion. It is a conjugate base of an orthotellurate(1-). It is a conjugate acid of an orthotellurate(3-).
SMILES: [O-][Te]([O-])(O)(O)(O)O
SELFIES: [O-1][Te][Branch1][C][O-1][Branch1][C][O][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-2
Topological polar surface area: 127.0
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of Delta(4)-dafachronoyl-CoA; major species at pH 7.3. It is a conjugate base of a Delta(4)-dafachronoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=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][Branch2][Ring2][=Branch2][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][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/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 417.0
XLogP: 1.3
The molecule is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has alpha anomeric configuration. It has a role as an epitope.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H](CO)[C@@H](O)[C@@H]3O[C@@](O)(C(=O)O)C[C@H](O)[C@H]3N=C(C)O)(C(=O)O)C[C@H](O)[C@H]2N=C(C)O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][=Branch1][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring2][=Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C33H53N3O25/c1-10(40)34-19-13(43)4-31(56,28(50)51)59-26(19)23(48)17(8-38)57-33(30(54)55)6-15(45)21(36-12(3)42)27(61-33)24(49)18(9-39)58-32(29(52)53)5-14(44)20(35-11(2)41)25(60-32)22(47)16(46)7-37/h13-27,37-39,43-49,56H,4-9H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,50,51)(H,52,53)(H,54,55)/t13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,31+,32+,33+/m0/s1
Topological polar surface area: 468.0
XLogP: -8.4
The molecule is a dipeptide formed from L-leucine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-leucine and a L-phenylalanine.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
Topological polar surface area: 92.4
XLogP: -1.1
The molecule is a heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. It has a role as a fundamental metabolite. It is a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a lipoate.
IUPAC name: 5-(dithiolan-3-yl)pentanoic acid
SMILES: O=C(O)CCCCC1CCSS1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][S][S][Ring1][Branch1]
InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
Topological polar surface area: 87.9
XLogP: 1.7