introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an alkanesulfonic acid that is propanesulfonic acid substituted at position 3 by a trimethylsilyl group. It is an organosilicon compound and an alkanesulfonic acid.
IUPAC name: 3-trimethylsilylpropane-1-sulfonic acid
SMILES: C[Si](C)(C)CCCS(=O)(=O)O
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)
Topological polar surface area: 62.8
The molecule is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogens at positions 3 and 22 are replaced by hydroxy groups. It is a very long-chain fatty acid, an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.
IUPAC name: (3R,22R)-3,22-dihydroxytricosanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H46O4/c1-21(24)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(25)20-23(26)27/h21-22,24-25H,2-20H2,1H3,(H,26,27)/t21-,22-/m1/s1
Topological polar surface area: 77.8
XLogP: 7.9
The molecule is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has a role as a plant metabolite. It is a tautomer of a (S,S,S)-nicotianamine.
IUPAC name: (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate
SMILES: N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch2][C][C][N][C@@H1][Branch1][=C][C][C][N][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
Topological polar surface area: 169.0
XLogP: -6.3
The molecule is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
IUPAC name: (8R,9S,10R,13S,14S)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
SMILES: C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Topological polar surface area: 34.1
XLogP: 3.0
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl groups at positions 2 and 8. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is an aromatic ether, a polyphenol and a member of pterocarpans. It derives from a (6aR,11aR)-pterocarpan.
IUPAC name: (6aR,11aR)-1-methoxy-2,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILES: COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3cc(O)c(CC=C(C)C)cc3[C@@H]1CO2
SELFIES: [C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][N][C@@H1][O][C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][Ring1][N][C@@H1][Ring1][#C][C][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s1
Topological polar surface area: 68.2
XLogP: 6.1
The molecule is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 12-hydroxyoctadecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(12-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCC(O)CCCCCCCCCCC(=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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27?,28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 421.0
XLogP: 0.5
The molecule is a primary alcohol that is ethanol substituted by a 2-ethoxyethoxy group at position 2. It has a role as a protic solvent. It is a diether, a primary alcohol and a hydroxypolyether. It derives from a diethylene glycol.
IUPAC name: 2-(2-ethoxyethoxy)ethanol
SMILES: CCOCCOCCO
SELFIES: [C][C][O][C][C][O][C][C][O]
InChI: InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3
Topological polar surface area: 38.7
XLogP: -0.5
The molecule is a naphthalene-1,4-diol having a methyl substituent at the 2-position. It is a member of naphthalenediols, a member of methylnaphthalenes and a naphthohydroquinone. It derives from a naphthalene-1,4-diol.
IUPAC name: 2-methylnaphthalene-1,4-diol
SMILES: Cc1cc(O)c2ccccc2c1O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O]
InChI: InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3
Topological polar surface area: 40.5
XLogP: 2.8
The molecule is a tetrasaccharide that is lactose in which the hydroxy groups at the 2 and 2' positions have been glycosylated by alpha-L-fucosyl groups. It derives from a 2'-fucosyllactose and an alpha-L-fucose.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=C][O][C@H1][C@H1][Branch2][Ring2][=Branch2][O][C@H1][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][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C24H42O19/c1-5-9(27)12(30)15(33)22(37-5)42-19-17(35)18(8(4-26)39-21(19)36)41-24-20(14(32)11(29)7(3-25)40-24)43-23-16(34)13(31)10(28)6(2)38-23/h5-36H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21?,22-,23-,24-/m0/s1
Topological polar surface area: 307.0
XLogP: -6.9
The molecule is an organic heterohexacyclic compound that is cladoniamide B in which both of the chlorines are replaced by hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, a dicarboximide, a tertiary alcohol and a diol.
IUPAC name: (11S,15R)-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione
SMILES: COc1c2n(c3ccccc13)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)c1c-2[nH]c2ccccc12
SELFIES: [C][O][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@][Ring1][=Branch2][Branch1][C][O][C][=C][Ring2][Ring1][Ring2][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C22H17N3O5/c1-24-19(26)21(28)15-11-7-3-5-9-13(11)23-16(15)17-18(30-2)12-8-4-6-10-14(12)25(17)22(21,29)20(24)27/h3-10,23,28-29H,1-2H3/t21-,22+/m1/s1
Topological polar surface area: 108.0
XLogP: 1.2
The molecule is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-alpha-D-manno-octulosonic acid. It is a conjugate base of a CMP-3-deoxy-alpha-D-manno-octulosonic acid.
IUPAC name: (2S,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C][Branch1][C][O-1][=N][Ring2][Ring2][Ring1]
InChI: InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1
Topological polar surface area: 297.0
XLogP: -5.6
The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP). It has a role as a human metabolite and a fundamental metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyadenosine 5'-monophosphate.
IUPAC name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring1][N]
InChI: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1
Topological polar surface area: 172.0
XLogP: -2.4
The molecule is a phosphatidylcholine O-30:2 in which the alkyl and acyl group specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-tetradecenoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:2. It derives from a myristoleic acid.
IUPAC name: [(2R)-3-[(Z)-hexadec-9-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][C][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/C38H74NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h13,15-16,18,37H,6-12,14,17,19-36H2,1-5H3/b15-13-,18-16-/t37-/m1/s1
Topological polar surface area: 94.1
XLogP: 10.9
The molecule is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a decane.
IUPAC name: decan-2-one
SMILES: CCCCCCCCC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
Topological polar surface area: 17.1
XLogP: 3.7
The molecule is a dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position. It has a role as an antineoplastic agent, an adrenergic agent, an EC 1.14.14.14 (aromatase) inhibitor and an anticonvulsant. It is a dicarboximide, a member of piperidones and a substituted aniline. It derives from a piperidine-2,6-dione.
IUPAC name: 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione
SMILES: CCC1(c2ccc(N)cc2)CCC(O)=NC1=O
SELFIES: [C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][=C][=O]
InChI: InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
Topological polar surface area: 72.2
XLogP: 1.2
The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3S,5R)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3S,5R)-fluvastatin(1-). It is an enantiomer of a (3R,5S)-fluvastatin sodium.
IUPAC name: sodium;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILES: CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
SELFIES: [C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O].[Na+1]
InChI: InChI=1S/C24H26FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t18-,19-;/m0./s1
Topological polar surface area: 85.5
The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and a nematicide. It derives from a 1-phenyl-1H-1,2,4-triazol-3-ol.
IUPAC name: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane
SMILES: CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O]
InChI: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
Topological polar surface area: 90.5
XLogP: 3.5
The molecule is a glycosylglucose that is D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactoside. It is a glycosylglucose and an alpha-D-galactoside.
IUPAC name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-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(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][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 monohydroxy fatty acid that is nonanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a nonanoic acid.
IUPAC name: 2-hydroxynonanoic acid
SMILES: CCCCCCCC(O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
Topological polar surface area: 57.5
XLogP: 2.6
The molecule is a hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside and a hydroxycoumarin. It derives from an esculetin.
IUPAC name: 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILES: O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
SELFIES: [O][=C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
Topological polar surface area: 146.0
XLogP: -0.6
The molecule is a 2-hydroxyoctadecenoate resulting from the deprotonation of the carboxy group of 2-hydroxyoleic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyoleic acid.
IUPAC name: (Z)-2-hydroxyoctadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCC(O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h9-10,17,19H,2-8,11-16H2,1H3,(H,20,21)/p-1/b10-9-
Topological polar surface area: 60.4
XLogP: 7.2
The molecule is a linear amino trisaccharide comprising an N-glycoloyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C25H42N2O20/c1-7(31)26-14-17(37)20(10(4-29)44-22(14)40)46-23-19(39)18(38)16(36)11(45-23)6-43-25(24(41)42)2-8(32)13(27-12(34)5-30)21(47-25)15(35)9(33)3-28/h8-11,13-23,28-30,32-33,35-40H,2-6H2,1H3,(H,26,31)(H,27,34)(H,41,42)/t8-,9+,10+,11+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1
Topological polar surface area: 364.0
XLogP: -8.4
The molecule is an organic cation that is the conjugate base of aurachin B, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
IUPAC name: 2-methyl-1-oxido-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]quinolin-1-ium-3-olate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c([O-])c(C)[n+]([O-])c2ccccc12
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O-1][C][Branch1][C][C][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1]
InChI: InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/p-1/b19-12+,20-16+
Topological polar surface area: 48.5
XLogP: 7.5
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxytetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C41H81NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-40(45)41(46)42-38(36-43)39(44)34-31-28-25-23-20-21-24-27-30-33-37(2)3/h31,34,37-40,43-45H,4-30,32-33,35-36H2,1-3H3,(H,42,46)/b34-31+/t38-,39+,40?/m0/s1
Topological polar surface area: 89.8
XLogP: 15.6
The molecule is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a cytochalasan alkaloid, an organic heterotricyclic compound, an enone, a gamma-lactam, a cyclic ketone and a macrocycle.
IUPAC name: (1S,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,6,18-trione
SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)C(=O)[C@@H](C)/C=C/C(=O)[C@]23C(O)=N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C
SELFIES: [C][C][=C][C@@H1][/C][=C][/C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C@][Ring1][#C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C@@H1][Ring2][Ring1][=C][C]
InChI: InChI=1S/C28H33NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-15,17-18,20,22-23,25H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20+,22-,23-,25-,28+/m0/s1
Topological polar surface area: 63.2
XLogP: 4.8
The molecule is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 2beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
IUPAC name: (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol
SMILES: C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)C[C@H](O)C[C@@]23C)[C@@H]1C
SELFIES: [C][=C][C][=C][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@@][Ring1][=N][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][C][C]
InChI: InChI=1S/C20H32O/c1-6-14-7-9-17-16(13(14)2)8-10-18-19(3,4)11-15(21)12-20(17,18)5/h6-7,13,15-18,21H,1,8-12H2,2-5H3/t13-,15+,16-,17-,18-,20+/m1/s1
Topological polar surface area: 20.2
XLogP: 5.4
The molecule is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is a maltotriose trisaccharide and a glucotriose.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/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