introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a carbotricyclic compound and sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, 4 and 7 (the 1aR,4R,4aR,7bS- diastereoisomer). It has been isolated from several plant species such as Anaphalis nubigena and Jatropha ribifolia. It has a role as a volatile oil component, a plant metabolite and an antibacterial agent. It is a carbotricyclic compound and a sesquiterpene. It is an enantiomer of a (+)-alpha-gurjunene.
IUPAC name: (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
SMILES: CC1=C2[C@H](CC1)[C@H](C)CC[C@@H]1[C@H]2C1(C)C
SELFIES: [C][C][=C][C@H1][Branch1][Branch1][C][C][Ring1][Branch1][C@H1][Branch1][C][C][C][C][C@@H1][C@H1][Ring1][#Branch2][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1
Topological polar surface area: 0.0
XLogP: 4.1
The molecule is a 2-furoate ester, a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an organochlorine compound and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug and an anti-allergic agent. It derives from a mometasone.
IUPAC name: [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
SELFIES: [C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Cl]
InChI: InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1
Topological polar surface area: 93.8
XLogP: 3.9
The molecule is an alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups.
IUPAC name: 3,3-dimethylhexane
SMILES: CCCC(C)(C)CC
SELFIES: [C][C][C][C][Branch1][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3
Topological polar surface area: 0.0
XLogP: 4.1
The molecule is a 15-membered cyclodepsipeptide isolated from Streptomyces sp.M1982-63F1. It exhibits moderate activity against Gram-positive bacteria. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a cyclodepsipeptide, a primary alcohol and a macrocycle.
IUPAC name: (3R,6S,9E)-14-(2-hydroxyethyl)-6-methyl-11-methylidene-15-octan-2-yl-3-propan-2-yl-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone
SMILES: C=C1/C=C/C(O)=N[C@@H](C)C(O)=N[C@H](C(C)C)C(=O)OC(C(C)CCCCCC)C(CCO)C(O)=N1
SELFIES: [C][=C][/C][=C][/C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][O][C][Branch1][C][C][C][C][C][C][C][C][C][Branch1][Ring2][C][C][O][C][Branch1][C][O][=N][Ring2][Ring2][C]
InChI: InChI=1S/C26H43N3O6/c1-7-8-9-10-11-17(4)23-20(14-15-30)25(33)27-18(5)12-13-21(31)28-19(6)24(32)29-22(16(2)3)26(34)35-23/h12-13,16-17,19-20,22-23,30H,5,7-11,14-15H2,1-4,6H3,(H,27,33)(H,28,31)(H,29,32)/b13-12+/t17?,19-,20?,22+,23?/m0/s1
Topological polar surface area: 134.0
XLogP: 4.2
The molecule is an aminotetrasaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-4-O-alpha-D-mannopyranosyl-beta-D-glucopyranosyl groups, respectively. It is an amino sugar, an amino tetrasaccharide and a member of acetamides.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)25(43)45-12(6-33)23(24)49-26-13(29-8(2)34)17(38)22(11(5-32)47-26)48-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+/m0/s1
Topological polar surface area: 345.0
XLogP: -8.0
The molecule is a fatty alcohol that is decan-1-ol in which one of the hydrogens at position 9 has been replaced by a methyl group. It is a fatty alcohol and a primary alcohol.
IUPAC name: 9-methyldecan-1-ol
SMILES: CC(C)CCCCCCCCO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C11H24O/c1-11(2)9-7-5-3-4-6-8-10-12/h11-12H,3-10H2,1-2H3
Topological polar surface area: 20.2
XLogP: 5.1
The molecule is a monocarboxylic acid comprised of hexanoic acid substituted on C-6 by a 4-[(2S)-2-(methylamino)propyl]phenyl group. It has a role as a hapten. It is a monocarboxylic acid and a secondary amino compound. It derives from a methamphetamine and a hexanoic acid.
IUPAC name: 6-[4-[(2S)-2-(methylamino)propyl]phenyl]hexanoic acid
SMILES: CN[C@@H](C)Cc1ccc(CCCCCC(=O)O)cc1
SELFIES: [C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C]
InChI: InChI=1S/C16H25NO2/c1-13(17-2)12-15-10-8-14(9-11-15)6-4-3-5-7-16(18)19/h8-11,13,17H,3-7,12H2,1-2H3,(H,18,19)/t13-/m0/s1
Topological polar surface area: 49.3
XLogP: 1.1
The molecule is an icosenoic acid having a cis- double bond at position 9. It has a role as an algal metabolite. It is a conjugate acid of a gadoleate.
IUPAC name: (Z)-icos-9-enoic acid
SMILES: CCCCCCCCCC/C=C\CCCCCCCC(=O)O
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]
InChI: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-
Topological polar surface area: 37.3
XLogP: 7.6
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#34 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#34 and a (3R,18R)-3,18-dihydroxynonadecanoic acid. It is a conjugate acid of a bhas#34(1-).
IUPAC name: (3R,18R)-18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonadecanoic acid
SMILES: C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][=Branch2][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][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C25H48O7/c1-19(31-25-23(28)18-22(27)20(2)32-25)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(26)17-24(29)30/h19-23,25-28H,3-18H2,1-2H3,(H,29,30)/t19-,20+,21-,22-,23-,25-/m1/s1
Topological polar surface area: 116.0
XLogP: 5.6
The molecule is a galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position. It is a member of phosphocholines and a galactose phosphate. It derives from a N-acetyl-D-galactosamine.
IUPAC name: 2-[[(2R,3R,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES: CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C13H27N2O9P/c1-8(16)14-10-12(18)11(17)9(24-13(10)19)7-23-25(20,21)22-6-5-15(2,3)4/h9-13,17-19H,5-7H2,1-4H3,(H-,14,16,20,21)/p+1/t9-,10-,11+,12-,13?/m1/s1
Topological polar surface area: 155.0
XLogP: -3.6
The molecule is a triterpenoid of the nor-ceanothane-type isolated from the roots of Breynia fruticosa and has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteroheptacyclic compound, an epoxide, a terpene lactone, a monocarboxylic acid and a triterpenoid.
IUPAC name: (1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-13,17,17,19-tetramethyl-22-oxo-6-prop-1-en-2-yl-21,23-dioxaheptacyclo[10.8.2.116,20.01,13.04,12.05,9.016,20]tricosane-9-carboxylic acid
SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C(=O)O[C@]5(CC[C@@H]3[C@@H]12)[C@@]4(C)CC[C@]12O[C@]51[C@@H](C)CC2(C)C
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][C][=Branch1][C][=O][O][C@][Branch1][N][C][C][C@@H1][Ring1][Branch2][C@@H1][Ring2][Ring1][C][Ring1][#C][C@@][Ring1][#Branch2][Branch1][C][C][C][C][C@][O][C@][Ring1][N][Ring1][Ring1][C@@H1][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C29H40O5/c1-16(2)18-7-9-25(21(30)31)12-13-26-19(20(18)25)8-10-28(33-22(26)32)24(26,6)11-14-27-23(4,5)15-17(3)29(27,28)34-27/h17-20H,1,7-15H2,2-6H3,(H,30,31)/t17-,18-,19+,20+,24-,25-,26+,27+,28+,29-/m0/s1
Topological polar surface area: 76.1
XLogP: 5.3
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a 3-methylbut-2-enoic acid. It is a tautomer of a 3-methyl-2-oxobutanoic acid.
IUPAC name: 2-hydroxy-3-methylbut-2-enoic acid
SMILES: CC(C)=C(O)C(=O)O
SELFIES: [C][C][Branch1][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h6H,1-2H3,(H,7,8)
Topological polar surface area: 57.5
XLogP: 1.1
The molecule is a cyclic ketone. It derives from a phloroglucinol. It is a conjugate acid of a (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate. It derives from a hydride of a cyclohexa-1,3-diene.
IUPAC name: (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILES: CC(=O)C1=C(O)C=C[C@](C)(c2c(O)c(C)c(O)c(C(C)=O)c2O)C1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C@][Branch1][C][C][Branch2][Ring1][#Branch2][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][N][O][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/t18-/m1/s1
Topological polar surface area: 132.0
XLogP: 2.4
The molecule is a primary alpha-hydroxy ketone that is butan-2-one substituted by a hydroxy group at positions 1 and 3. It is a primary alpha-hydroxy ketone and a secondary alpha-hydroxy ketone. It derives from a butane-1,3-diol and a butan-2-one.
IUPAC name: 1,3-dihydroxybutan-2-one
SMILES: CC(O)C(=O)CO
SELFIES: [C][C][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h3,5-6H,2H2,1H3
Topological polar surface area: 57.5
XLogP: -1.0
The molecule is dianion of CDP-3,6-dideoxy-D-mannose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-mannose.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl] phosphate
SMILES: C[C@H]1OC(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=N)nc3[O-])[C@H](O)[C@@H]2O)[C@@H](O)C[C@@H]1O
SELFIES: [C][C@H1][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8+,9-,11-,12-,13-,14?/m1/s1
Topological polar surface area: 266.0
XLogP: -4.8
The molecule is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of hexadecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a hexadecanoyl-AMP.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O-1][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]
InChI: InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/p-1/t19-,22-,23-,26-/m1/s1
Topological polar surface area: 195.0
XLogP: 4.3
The molecule is a mixture obtained by combining equimolar amounts of hydrogen peroxide and urea. It has a role as an oxidising agent, a reagent and a disinfectant. It contains a hydrogen peroxide and a urea.
IUPAC name: hydrogen peroxide;urea
SMILES: N=C(N)O.OO
SELFIES: [N][=C][Branch1][C][N][O].[O][O]
InChI: InChI=1S/CH4N2O.H2O2/c2-1(3)4;1-2/h(H4,2,3,4);1-2H
Topological polar surface area: 110.0
The molecule is a menthofuran that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6 (the 6R-enantiomer). It is an enantiomer of a (-)-menthofuran.
IUPAC name: (6R)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
SMILES: Cc1coc2c1CC[C@@H](C)C2
SELFIES: [C][C][=C][O][C][=C][Ring1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1
Topological polar surface area: 13.1
XLogP: 3.0
The molecule is a pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyridinecarboxamide, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of monofluorobenzenes.
IUPAC name: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide
SMILES: OC(=Nc1ccc(F)cc1)c1cccc(Oc2cccc(C(F)(F)F)c2)n1
SELFIES: [O][C][=Branch1][=N][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][P]
InChI: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
Topological polar surface area: 51.2
XLogP: 4.9
The molecule is a vitamin D supplement and has been isolated from alfalfa. It has a role as a nutraceutical, a bone density conservation agent, a rodenticide and a plant metabolite. It is a seco-ergostane, a hydroxy seco-steroid and a vitamin D.
IUPAC name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C]
InChI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
Topological polar surface area: 20.2
XLogP: 7.4
The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 7 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-D-glucose and an isorhamnetin.
IUPAC name: 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][#C][C][O][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][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch2][O][=C][C][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1
Topological polar surface area: 196.0
XLogP: 0.7
The molecule is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and a L-cysteinylglycinyl group at position 6 (6R). It has a role as a human metabolite, a bronchoconstrictor agent and a mouse metabolite. It is an organic sulfide, a dipeptide and a leukotriene. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene D4(1-).
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][C][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
Topological polar surface area: 175.0
XLogP: 1.4
The molecule is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol B hydrogen sulfate. It is a conjugate base of a eurysterol B sulfonic acid.
IUPAC name: [(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] sulfate
SMILES: CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C[C@@H](O)[C@@]2(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]12CO3
SELFIES: [C][C][Branch1][C][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@][Ring1][Branch1][Branch1][C][C][C][C][C@H1][C@@][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@][Ring1][P][Ring1][N][C][O][Ring2][Ring1][C]
InChI: InChI=1S/C27H44O7S/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32)/p-1/b7-5+/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1
Topological polar surface area: 125.0
XLogP: 4.0
The molecule is a peptide cation that is the conjugate acid of beta-alanyl-L-arginine, arising from the deprotonation of the carboxy group and protonation of both the primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of a beta-alanyl-L-arginine.
IUPAC name: (2S)-2-(3-azaniumylpropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate
SMILES: N=C(N)NCCC[C@H](N=C(O)CC[NH3+])C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][=Branch2][N][=C][Branch1][C][O][C][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/p+1/t6-/m0/s1
Topological polar surface area: 163.0
XLogP: -4.3
The molecule is a dipeptide composed of L-leucine and L-asparagine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-asparagine.
IUPAC name: (2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](CC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1
Topological polar surface area: 136.0
XLogP: -4.5
The molecule is an organic sodium salt and a xanthene dye. It has a role as a fluorochrome. It contains a sulforhodamine G anion.
IUPAC name: sodium;4-[3-(ethylamino)-6-ethylazaniumylidene-2,7-dimethylxanthen-9-yl]benzene-1,3-disulfonate
SMILES: CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)c-2cc1C.[Na+]
SELFIES: [C][C][N][=C][C][=C][O][C][=C][C][Branch1][Ring2][N][C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][C].[Na+1]
InChI: InChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1
Topological polar surface area: 166.0
The molecule is a cyclic ketone that is (-)-phyllostine in which the carbonyl group which is furthest from the hydroxymethyl substituent has been formally reduced to give the corresponding secondary alcohol with S configuration. A metabolite of the patulin pathway in Penicillium urticae. It has a role as a Penicillium metabolite. It is an epoxide, a primary allylic alcohol, a secondary allylic alcohol, an enone and a cyclic ketone.
IUPAC name: (1R,5S,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILES: O=C1C(CO)=C[C@H](O)[C@H]2O[C@@H]12
SELFIES: [O][=C][C][Branch1][Ring1][C][O][=C][C@H1][Branch1][C][O][C@H1][O][C@@H1][Ring1][#Branch2][Ring1][Ring1]
InChI: InChI=1S/C7H8O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,4,6-9H,2H2/t4-,6+,7-/m0/s1
Topological polar surface area: 70.1
XLogP: -1.1
The molecule is a tripeptide composed of two L-alanyl units and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-proline.
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILES: C[C@H](N)C(O)=N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H19N3O4/c1-6(12)9(15)13-7(2)10(16)14-5-3-4-8(14)11(17)18/h6-8H,3-5,12H2,1-2H3,(H,13,15)(H,17,18)/t6-,7-,8-/m0/s1
Topological polar surface area: 113.0
XLogP: -4.2