introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the N-glycosyl compound formed from the deoxy trisaccharide 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILES: CC(O)=N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][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][Ring2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C20H35NO15/c1-5-9(25)11(27)14(30)19(32-5)36-17-10(26)7(3-22)34-20(15(17)31)35-16-8(4-23)33-18(21-6(2)24)13(29)12(16)28/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1
Topological polar surface area: 257.0
XLogP: -5.8
The molecule is a tetrapeptide composed of L-aspartic acid, L-valine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-valine and a L-proline.
IUPAC name: (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILES: CC(C)[C@H](N=C(O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H30N4O7/c1-10(2)15(21-16(26)11(20)9-14(24)25)18(28)22-7-3-5-12(22)17(27)23-8-4-6-13(23)19(29)30/h10-13,15H,3-9,20H2,1-2H3,(H,21,26)(H,24,25)(H,29,30)/t11-,12-,13-,15-/m0/s1
Topological polar surface area: 170.0
XLogP: -3.1
The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 8 and a formyl group at position 6. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde. It derives from a (2S)-flavanone.
IUPAC name: (2S)-5-hydroxy-7-methoxy-8-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-6-carbaldehyde
SMILES: COc1c(C)c2c(c(O)c1C=O)C(=O)C[C@@H](c1ccccc1)O2
SELFIES: [C][O][C][=C][Branch1][C][C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][Branch2][C][=O][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C]
InChI: InChI=1S/C18H16O5/c1-10-17(22-2)12(9-19)16(21)15-13(20)8-14(23-18(10)15)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3/t14-/m0/s1
Topological polar surface area: 72.8
XLogP: 2.9
The molecule is a leukotriene that is the 14R-(S-cysteinylglycyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid.
IUPAC name: (5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-15-hydroxyicosa-5,8,10,12-tetraenoic acid
SMILES: CCCCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)O)SC[C@H](N)C(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][C][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H40N2O6S/c1-2-3-12-15-21(28)22(34-19-20(26)25(33)27-18-24(31)32)16-13-10-8-6-4-5-7-9-11-14-17-23(29)30/h4,6-10,13,16,20-22,28H,2-3,5,11-12,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b6-4-,9-7-,10-8+,16-13+/t20-,21-,22+/m0/s1
Topological polar surface area: 175.0
XLogP: 1.2
The molecule is a member of quinolines and an organic iodide salt. It has a role as a fluorochrome. It contains a cryptocyanin cation.
IUPAC name: (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;iodide
SMILES: CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.[I-]
SELFIES: [C][C][N][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=N+1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2].[I-1]
InChI: InChI=1S/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
Topological polar surface area: 7.1
The molecule is a member of the class of pyridines that is pyridine which is substituted at positions 2, 3, and 6 by (2-methoxyethoxy)methyl, (2-hydroxy-4-oxobicyclo[3.2.1]oct-2-en-3-yl)carbonyl, and trifluoromethyl groups, respectively. It is a broad-spectrum herbicide developed by Syngenta and used for the pre- and post-emergence control of weeds in corn. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyridines, an aromatic ketone, a carbobicyclic compound, a beta-diketone, an organofluorine compound, an ether, an enol and an enone.
IUPAC name: (1R,5S)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridin-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione
SMILES: COCCOCc1nc(C(F)(F)F)ccc1C(O)=C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
SELFIES: [C][O][C][C][O][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][O][=C][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,26H,2-3,6-9H2,1H3/t10-,11+
Topological polar surface area: 85.7
XLogP: 2.0
The molecule is a primary amino compound that is phosphonic acid having a 1-aminoethyl group attached to the phosphorus. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a conjugate acid of a (S)-(1-aminoethyl)phosphonate. It is an enantiomer of a (R)-(1-aminoethyl)phosphonic acid.
IUPAC name: [(1S)-1-aminoethyl]phosphonic acid
SMILES: C[C@@H](N)P(=O)(O)O
SELFIES: [C][C@@H1][Branch1][C][N][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m0/s1
Topological polar surface area: 83.6
XLogP: -4.3
The molecule is a triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It has a role as an epitope. It is a member of triazoles, an organofluorine compound and a secondary alcohol. It derives from a benzonitrile.
IUPAC name: 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
SMILES: N#Cc1ccc([C@@H]([C@H](O)Cc2ccc(F)cc2)n2cncn2)cc1
SELFIES: [N][#C][C][=C][C][=C][Branch2][Ring1][O][C@@H1][Branch1][P][C@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1
Topological polar surface area: 74.7
XLogP: 2.8
The molecule is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ursodeoxycholic acid. It derives from an ursodeoxycholic acid. It is a conjugate acid of an ursodeoxycholoyl-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] (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate
SMILES: C[C@H](CCC(=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)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][C][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][C@H1][C][C][C@H1][C@@H1][C@@H1][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][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 429.0
XLogP: -0.5
The molecule is a glycosylgalactose consisting of alpha-D-glucopyranose and beta-D-galactopyranose residues joined by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a beta-D-galactose.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10+,11-,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is a organic bromide salt of tiquizium. It is an antispasmodic drug used for the treatment of convulsion and hypermobility in gastritis, gastric ulcer, duodenal ulcer, enteritis, irritable bowel syndrome, gallbladder disease, biliary tract disease and urolithiasis. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a tiquizium.
IUPAC name: (5R,9aR)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium;bromide
SMILES: C[N@+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2.[Br-]
SELFIES: [C][N@+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=Branch2][Ring1][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Branch1].[Br-1]
InChI: InChI=1S/C19H24NS2.BrH/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18;/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3;1H/q+1;/p-1/t16-,20-;/m1./s1
Topological polar surface area: 56.5
The molecule is a 3,1-benzoxazin-1,4-dione having an N-methyl substituent and a nitro group at the 7-position. It is a benzoxazine and a C-nitro compound.
IUPAC name: 1-methyl-7-nitro-3,1-benzoxazine-2,4-dione
SMILES: Cn1c(=O)oc(=O)c2ccc([N+](=O)[O-])cc21
SELFIES: [C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Ring1][#C]
InChI: InChI=1S/C9H6N2O5/c1-10-7-4-5(11(14)15)2-3-6(7)8(12)16-9(10)13/h2-4H,1H3
Topological polar surface area: 92.4
XLogP: 1.0
The molecule is an N-acyl-L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-carboxy-L-methionine.
IUPAC name: (2S)-2-(carboxylatoamino)-4-methylsulfanylbutanoate
SMILES: CSCC[C@H](NC(=O)[O-])C(=O)[O-]
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-/m0/s1
Topological polar surface area: 118.0
XLogP: 1.4
The molecule is a 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway. It has a role as a fundamental metabolite, a chromogenic compound and an EC 6.4.1.1 (pyruvate carboxylase) inhibitor. It derives from a pyruvic acid. It is a conjugate acid of a keto-phenylpyruvate. It is a tautomer of an enol-phenylpyruvic acid.
IUPAC name: 2-oxo-3-phenylpropanoic acid
SMILES: O=C(O)C(=O)Cc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Topological polar surface area: 54.4
XLogP: 1.3
The molecule is an N-sulfonylcarboxamide that is N-(methylsulfonyl)benzamide in which the phenyl ring is substituted by a nitro group at position 2 and a 2-chloro-4-(trifluoromethyl)phenoxy group at position 5. A protoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an aromatic ether, a N-sulfonylcarboxamide, a C-nitro compound, an organofluorine compound, a member of monochlorobenzenes and a member of phenols. It is a conjugate acid of a fomesafen(1-).
IUPAC name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide
SMILES: CS(=O)(=O)N=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)
Topological polar surface area: 127.0
XLogP: 2.4
The molecule is an L-cysteine derivative in which the sulfur atom carries a nitroso substituent. A cell-permeable low-molecular-weight nitrosothiol and nitric oxide donor. It has a role as a vasodilator agent, a platelet aggregation inhibitor and a hematologic agent. It is a L-cysteine derivative and a nitrosothio compound.
IUPAC name: (2R)-2-amino-3-nitrososulfanylpropanoic acid
SMILES: N[C@@H](CSN=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][Branch1][C][S][N][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)/t2-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.4
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide B; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide B.
IUPAC name: (2S,3S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylpentanoate
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N)CN=C(O)/C=C/C(=N)O)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][N][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H22N4O5/c1-3-7(2)11(13(21)22)17-12(20)8(14)6-16-10(19)5-4-9(15)18/h4-5,7-8,11H,3,6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b5-4+/t7-,8-,11-/m0/s1
Topological polar surface area: 169.0
XLogP: -3.2
The molecule is a trisaccharide consisting of D-mannose at the reducing end having a beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl moiety attached at the 6-position. It has a role as a carbohydrate allergen.
IUPAC name: (3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@@H](O)[C@@H]1O[C@@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C18H32O16/c19-1-4(20)15-11(25)14(28)18(34-15)31-3-6-8(22)10(24)13(27)17(33-6)30-2-5-7(21)9(23)12(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12+,13+,14-,15+,16?,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.9
The molecule is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has a role as a metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 2-isopropylmalate(2-) and a 2-isopropylmalate.
IUPAC name: 2-hydroxy-2-propan-2-ylbutanedioic acid
SMILES: CC(C)C(O)(CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
Topological polar surface area: 94.8
XLogP: -0.2
The molecule is a neolignan isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a neolignan, a member of phenols and a dimethoxybenzene.
IUPAC name: 4-[(2S,3R)-4-[4-[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-2,3-dimethylbutyl]-2-methoxyphenol
SMILES: COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][#Branch1][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=Branch2][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][=C][C][=C][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20+,30+/m0/s1
Topological polar surface area: 107.0
XLogP: 6.1
The molecule is a 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a Delta(5),Delta(7)-sterol. It derives from a 5alpha-ergostane.
IUPAC name: (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Ring2][Branch2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][=C][C][C@@H1][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][C][C]
InChI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1
Topological polar surface area: 20.2
XLogP: 8.0
The molecule is a glycosylarabinose consisting of D-arabinose having a beta-D-galactosyl residue at the 3-position. It is a tautomer of a 3-O-beta-D-galactopyranosyl-D-arabinose.
IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4R,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)COC(O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][P][O][C@@H1][C@H1][Branch1][C][O][C][O][C][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10?,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a gallate ester obtained by the formal condensation of gallic acid with ethanol. It has a role as a plant metabolite.
IUPAC name: ethyl 3,4,5-trihydroxybenzoate
SMILES: CCOC(=O)c1cc(O)c(O)c(O)c1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
Topological polar surface area: 87.0
XLogP: 1.3
The molecule is an organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3. It is a conjugate base of a dihydrostreptomycin 3'alpha,6-bisphosphate.
IUPAC name: [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneazaniumyl)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylazaniumyl)oxan-2-yl]oxy-4-hydroxy-5-methyl-4-(phosphonatooxymethyl)oxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] phosphate
SMILES: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)COP(=O)([O-])O)O[C@@H](CO)[C@H](O)[C@H]1O
SELFIES: [C][N][C@@H1][C@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][P][N][C][=Branch1][C][=N][N][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][N][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1
Topological polar surface area: 452.0
XLogP: -13.0
The molecule is a phosphatidylglycerol (18:3/16:1) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol 18:3/16:1 and a L-alpha-phosphatidylglycerol.
IUPAC name: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-3-enoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)C/C=C/CCCCCCCCCCCC
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,28,30,37-38,41-42H,3-4,6,8-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/b7-5-,13-11-,18-17-,30-28+/t37?,38-/m1/s1
Topological polar surface area: 149.0
XLogP: 10.5