introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an aldehyde, a diol, a secondary alcohol and a dicarboxylic acid diamide.
IUPAC name: (3R)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxytetradecanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-N-(3-methyl-1-oxobutan-2-yl)pentanediamide
SMILES: CCCCCCCCCCC[C@@H](O)CC(O)=N[C@@H](CC(=N)O)C(O)=NC(C(O)=NC(C=O)C(C)C)[C@H](O)CC(=N)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][Branch1][S][C][Branch1][C][O][=N][C][Branch1][Ring1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C28H51N5O8/c1-4-5-6-7-8-9-10-11-12-13-19(35)14-25(39)31-20(15-23(29)37)27(40)33-26(22(36)16-24(30)38)28(41)32-21(17-34)18(2)3/h17-22,26,35-36H,4-16H2,1-3H3,(H2,29,37)(H2,30,38)(H,31,39)(H,32,41)(H,33,40)/t19-,20+,21?,22-,26?/m1/s1
Topological polar surface area: 231.0
XLogP: 1.2
The molecule is a tetrahydrofurylmethyl ester resulting from the formyl condensation of the carboxy group of quizalofop-P with the hydroxy group of tetrahydrofurfuryl alcohol. It has a role as a proherbicide and an agrochemical. It is a quinoxaline herbicide, a tetrahydrofurylmethyl ester, an aromatic ether and an organochlorine compound. It derives from a quizalofop-P and a tetrahydrofurfuryl alcohol.
IUPAC name: oxolan-2-ylmethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
SMILES: C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC1CCCO1
SELFIES: [C][C@@H1][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1]
InChI: InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3/t14-,18?/m1/s1
Topological polar surface area: 79.8
XLogP: 4.3
The molecule is a methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has a role as a hapten, a carcinogenic agent, an antioxidant, a human metabolite and a plant metabolite.
IUPAC name: 4-methylbenzene-1,2-diol
SMILES: Cc1ccc(O)c(O)c1
SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
Topological polar surface area: 40.5
XLogP: 1.4
The molecule is a long-chain fatty aldehyde that is heptadecane carrying an oxo substituent at position 1. It is found in citrus. It has a role as a plant metabolite and a coral metabolite. It is a long-chain fatty aldehyde, a 2,3-saturated fatty aldehyde and a saturated fatty aldehyde.
IUPAC name: heptadecanal
SMILES: CCCCCCCCCCCCCCCCC=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O]
InChI: InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3
Topological polar surface area: 17.1
XLogP: 7.6
The molecule is a monocarboxylic acid anion that is the conjugate base of 13-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-[(9Z)-octadecenoyloxy]octadecanoic acid.
IUPAC name: 13-[(Z)-octadec-9-enoyl]oxyoctadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C36H68O4/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-36(39)40-34(30-26-6-4-2)31-27-23-20-17-16-18-21-24-28-32-35(37)38/h12-13,34H,3-11,14-33H2,1-2H3,(H,37,38)/p-1/b13-12-
Topological polar surface area: 66.4
XLogP: 15.0
The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and ethanol. It derives from an ethanol and an UTP.
IUPAC name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [ethoxy(hydroxy)phosphoryl] hydrogen phosphate
SMILES: CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C11H19N2O15P3/c1-2-24-29(18,19)27-31(22,23)28-30(20,21)25-5-6-8(15)9(16)10(26-6)13-4-3-7(14)12-11(13)17/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,12,14,17)/t6-,8-,9-,10-/m1/s1
Topological polar surface area: 248.0
XLogP: -4.9
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an oxylipin anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a 19-hydroxyprostaglandin H1.
IUPAC name: 7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoate
SMILES: CC(O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H]2C[C@H]1OO2
SELFIES: [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1]
InChI: InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h11-12,14-19,21-22H,2-10,13H2,1H3,(H,23,24)/p-1/b12-11+/t14?,15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 99.0
XLogP: 3.6
The molecule is the (S)-enantiomer of 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is the inactive enantiomer of the racemic herbicide fluazifop. It is an enantiomer of a fluazifop-P.
IUPAC name: (2S)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
SMILES: C[C@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][P][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m0/s1
Topological polar surface area: 68.6
XLogP: 2.9
The molecule is an N-acylneuraminic acid where the N-acyl group is specified as acetyl. It has a role as an antioxidant, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor, a bacterial metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetylneuraminate.
IUPAC name: (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(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][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][S][O]
InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1
Topological polar surface area: 177.0
XLogP: -3.5
The molecule is a dihydroxydocosahexaenoate that is the conjugate base of aspirin-triggered protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aspirin-triggered protectin D1.
IUPAC name: (4Z,7Z,10R,11E,13E,15Z,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
SMILES: CC/C=C\C[C@@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][\C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1
Topological polar surface area: 80.6
XLogP: 4.6
The molecule is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues, of which one is sulfated on O-6, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite. It is an organic molecular entity and an amino tetrasaccharide.
IUPAC name: [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][Ring2][Branch1][C][O]
InChI: InChI=1S/C28H48N2O24S/c1-7(34)29-13-18(39)15(36)9(3-31)49-26(13)54-24-17(38)11(5-33)50-28(21(24)42)52-22-12(6-47-55(44,45)46)51-27(14(19(22)40)30-8(2)35)53-23-16(37)10(4-32)48-25(43)20(23)41/h9-28,31-33,36-43H,3-6H2,1-2H3,(H,29,34)(H,30,35)(H,44,45,46)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25?,26+,27+,28+/m1/s1
Topological polar surface area: 417.0
XLogP: -8.3
The molecule is a hydroxyicosapentaenoic acid that consists of 6E,8Z,11Z,14Z,17Z-icosapentaenoic acid with the hydroxy group located at position 5. It has a role as a mouse metabolite. It is a conjugate acid of a 5-HEPE(1-).
IUPAC name: (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+
Topological polar surface area: 57.5
XLogP: 4.6
The molecule is a C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as a metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a C-glycosyl compound. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone. It is a conjugate acid of an isoscoparin-7-olate.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][S][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][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][Branch2][=C][C][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1
Topological polar surface area: 186.0
XLogP: 0.2
The molecule is a purine 2'-deoxyribonucleoside 5'-triphosphate having guanine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGTP(3-).
IUPAC name: [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring2][=Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][Ring2][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C]
InChI: InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Topological polar surface area: 275.0
XLogP: -5.6
The molecule is an oxoaporphine alkaloid isolated from Annona glabra and has been shown to exhibit acetylcholinesterase inhibitory activity. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic heteropentacyclic compound, an oxacycle, an aromatic ether, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine.
IUPAC name: 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
SMILES: COc1cc2ccnc3c2c(c1OC)-c1cc2c(cc1C3=O)OCO2
SELFIES: [C][O][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][Ring1][#Branch2][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][O][C][O][Ring1][=Branch2]
InChI: InChI=1S/C19H13NO5/c1-22-14-5-9-3-4-20-17-15(9)16(19(14)23-2)10-6-12-13(25-8-24-12)7-11(10)18(17)21/h3-7H,8H2,1-2H3
Topological polar surface area: 66.9
XLogP: 3.3
The molecule is a hydroxychrysene that is chrysene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
IUPAC name: chrysen-1-ol
SMILES: Oc1cccc2c1ccc1c3ccccc3ccc21
SELFIES: [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring1][#Branch2]
InChI: InChI=1S/C18H12O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-11,19H
Topological polar surface area: 20.2
XLogP: 5.3
The molecule is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-pentahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a pentahomomethionine zwitterion. It is a tautomer of a L-pentahomomethionine.
IUPAC name: (2S)-2-azaniumyl-9-methylsulfanylnonanoate
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: 93.1
XLogP: 0.4
The molecule is a tetradecaprenyl diphosphate having two (E)- and eleven (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tetradecaprenyl diphosphate(3-).
IUPAC name: phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46E,50E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaenyl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O
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][C][=C][\C][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][C][=C][\C][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][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-
Topological polar surface area: 113.0
XLogP: 23.0
The molecule is an anthocyanidin chloride that has pelargonidin as the cationic counterpart. It has a role as a phytoestrogen and a plant metabolite. It contains a pelargonidin.
IUPAC name: 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride
SMILES: Cl.[O-]c1cc2c(O)cc(O)cc2[o+]c1-c1ccc(O)cc1
SELFIES: [Cl].[O-1][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H
Topological polar surface area: 81.9
The molecule is conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen. It is a conjugate base of a L-serine O-sulfate.
IUPAC name: (2S)-2-azaniumyl-3-sulfonatooxypropanoate
SMILES: N[C@@H](COS(=O)(=O)O)C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1
Topological polar surface area: 143.0
XLogP: -3.9
The molecule is a beta-D-glucoside derived from formal condensation of the hydroxy group of 5-(hydroxymethyl)cytosine with the anomeric hydroxy group of D-glucopyranose. It is a beta-D-glucoside, a pyrimidone and an aminopyrimidine. It derives from a 5-(hydroxymethyl)cytosine.
IUPAC name: 6-amino-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one
SMILES: N=c1[nH]c(O)ncc1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [N][=C][NH1][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][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]
InChI: InChI=1S/C11H17N3O7/c12-9-4(1-13-11(19)14-9)3-20-10-8(18)7(17)6(16)5(2-15)21-10/h1,5-8,10,15-18H,2-3H2,(H3,12,13,14,19)/t5-,6-,7+,8-,10-/m1/s1
Topological polar surface area: 167.0
XLogP: -3.7
The molecule is a cyclohexenecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a shikimic acid. It is a conjugate acid of a 4-coumaroylshikimate.
IUPAC name: (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid
SMILES: O=C(/C=C/c1ccc(O)cc1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1
Topological polar surface area: 124.0
XLogP: 0.6
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol, a pentacyclic triterpenoid and a cyclic terpene ketone.
IUPAC name: (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
SMILES: CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][C][O][C@H1][C@@][Ring1][=Branch1][Branch1][Ring1][C][O][C][C][C@@][Branch1][C][C][C@H1][C][=Branch1][=Branch2][=C][C][C@][Ring1][=N][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C30H48O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-22,24-25,31-33H,9-16H2,1-7H3/t19-,20-,21+,22-,24-,25+,27+,28-,29+,30+/m0/s1
Topological polar surface area: 77.8
XLogP: 4.6
The molecule is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has a role as a plant metabolite, a xenobiotic and a fungal metabolite. It is an amino-acid betaine, a L-tryptophan derivative and an indole alkaloid.
IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Topological polar surface area: 55.9
XLogP: 2.9
The molecule is a beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has a role as a phytotoxin. It is a C-nitro compound and a beta-D-glucoside. It derives from a beta-D-glucose.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triol
SMILES: O=[N+]([O-])CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=N+1][Branch1][C][O-1][C][C][C][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]
InChI: InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1
Topological polar surface area: 145.0
XLogP: -2.0
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(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][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C49H97NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-42(53)48(58)50-40(38-59-49-47(57)46(56)45(55)43(37-51)60-49)44(54)41(52)35-32-29-26-24-23-25-28-31-34-39(2)3/h39-47,49,51-57H,4-38H2,1-3H3,(H,50,58)/t40-,41+,42?,43+,44-,45+,46-,47+,49+/m0/s1
Topological polar surface area: 189.0
XLogP: 14.5