introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5-dihydroxyphenylacetic acid. It is a conjugate acid of a 3,5-dihydroxyphenylacetyl-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] 2-(3,5-dihydroxyphenyl)ethanethioate
SMILES: CC(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](O)C(O)=NCCC(O)=NCCSC(=O)Cc1cc(O)cc(O)c1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 429.0
XLogP: -4.8
The molecule is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a photosensitizing agent, an animal metabolite and a xenobiotic.
IUPAC name: 1-phenylethanone
SMILES: CC(=O)c1ccccc1
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
Topological polar surface area: 17.1
XLogP: 1.6
The molecule is a UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of an UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-).
IUPAC name: [(2R,3R,4S,6S)-3-acetamido-4-hydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@@H](C)C(=O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][N][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][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1
Topological polar surface area: 277.0
XLogP: -5.7
The molecule is an aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate. It has a role as an immunosuppressive agent, a prodrug, an antineoplastic agent, a sphingosine-1-phosphate receptor agonist and a CB1 receptor antagonist. It is an aminodiol and a primary amino compound. It is a conjugate base of a fingolimod(1+).
IUPAC name: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
SMILES: CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][O][C][=C][Ring1][=C]
InChI: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
Topological polar surface area: 66.5
XLogP: 4.2
The molecule is a dicarboximide that is (3aR,4S,7R,7aS)-hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione which is substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 2. It is a potent and selective 5-HT1A receptor partial agonist (Ki = 27 nM). It has a role as an antidepressant and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a member of pyrimidines, a bridged compound and a dicarboximide. It is a conjugate base of a tandospirone(1+).
IUPAC name: (1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILES: O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
SELFIES: [O][=C][C@@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
InChI: InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-
Topological polar surface area: 69.6
XLogP: 1.9
The molecule is a monocarboxylic acid that is a propionic acid derivative having a 4,5-diphenyl-1,3-oxazol-2-yl substituent at position 3. It is non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an analgesic. It is a member of 1,3-oxazoles and a monocarboxylic acid. It derives from a propionic acid.
IUPAC name: 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
SMILES: O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P]
InChI: InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
Topological polar surface area: 63.3
XLogP: 4.2
The molecule is a member of the class of isothiocyanates in which the substituent attached to nitrogen is specified as 3,4,5-trimethoxybenzyl. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is an isothiocyanate and a member of methoxybenzenes.
IUPAC name: 5-(isothiocyanatomethyl)-1,2,3-trimethoxybenzene
SMILES: COc1cc(CN=C=S)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch1][Branch1][C][N][=C][=S][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C]
InChI: InChI=1S/C11H13NO3S/c1-13-9-4-8(6-12-7-16)5-10(14-2)11(9)15-3/h4-5H,6H2,1-3H3
Topological polar surface area: 72.1
XLogP: 2.8
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid.
IUPAC name: (5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,10-trienoate
SMILES: CCCCC[C@@H]1O[C@@H]1C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C@@H1][O][C@@H1][Ring1][Ring1][C][C@@H1][Branch1][S][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,13-11+/t17-,18+,19-/m1/s1
Topological polar surface area: 82.1
XLogP: 4.9
The molecule is the hydrochloride salt of SKF-96365. It is a TRP channel blocker. It has a role as a TRP channel blocker, an apoptosis inducer, an autophagy inducer, a GABA antagonist, an antineoplastic agent, a calcium channel blocker and a platelet aggregation inhibitor. It contains a SKF-96365 free base(1+).
IUPAC name: 1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]imidazole;hydrochloride
SMILES: COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1.Cl
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch2].[Cl]
InChI: InChI=1S/C22H26N2O3.ClH/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19;/h5-14,17,22H,3-4,15-16H2,1-2H3;1H
Topological polar surface area: 45.5
The molecule is a member of the class of rotenones that is 4',5'-dihydrotephrosin substituted by hydroxy groups at positions 11 and 5' and a methoxy group at position 4'. It is isolated from the stems of Tephrosia toxicaria and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a member of rotenones and a tertiary alpha-hydroxy ketone. It derives from a tephrosin.
IUPAC name: (1R,14R)-6,11,14-trihydroxy-5,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
SMILES: COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)C(OC)C(O)C(C)(C)O4
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=Branch1][=N][=C][Ring1][#Branch1][O][C@@H1][Ring1][=N][C][O][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][S]
InChI: InChI=1S/C24H26O10/c1-23(2)22(27)20(31-5)18-15(34-23)7-11(25)17-19(18)33-16-9-32-12-8-14(30-4)13(29-3)6-10(12)24(16,28)21(17)26/h6-8,16,20,22,25,27-28H,9H2,1-5H3/t16-,20?,22?,24-/m1/s1
Topological polar surface area: 133.0
XLogP: 1.7
The molecule is an organic cation that is the zwitterionic tautomer of L-adenosylselenomethionine arising from shift of the proton from the carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a L-adenosylselenomethionine.
IUPAC name: (2S)-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylselaniumyl]-2-azaniumylbutanoate
SMILES: C[Se+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][Se+1][Branch1][N][C][C][C@H1][Branch1][C][N][C][=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]
InChI: InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
Topological polar surface area: 187.0
The molecule is a gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.
IUPAC name: 2-[4,10-bis(carboxylatomethyl)-7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILES: O=C([O-])CN1CCN(CC(=O)[O-])CCN([C@@H](CO)[C@@H](O)CO)CCN(CC(=O)[O-])CC1.[Gd+3]
SELFIES: [O][=C][Branch1][C][O-1][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][O].[Gd+3]
InChI: InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m0./s1
Topological polar surface area: 194.0
The molecule is a 4-oxohex-2-enedioic acid with a Z-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a maleylacetate.
IUPAC name: (Z)-4-oxohex-2-enedioic acid
SMILES: O=C(O)/C=C\C(=O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-
Topological polar surface area: 91.7
XLogP: -0.6
The molecule is a monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor, an anticoagulant and a metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of an isorhamnetin(1-).
IUPAC name: 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][=C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
Topological polar surface area: 116.0
XLogP: 1.9
The molecule is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.
IUPAC name: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid
SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
SELFIES: [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][=N][Ring2][Ring1][Branch1]
InChI: InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)
Topological polar surface area: 85.8
XLogP: -0.2
The molecule is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][Ring2][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C40H69N5O26/c1-12(51)41-17(6-46)34(69-40-26(45-16(5)55)33(63)36(22(10-50)68-40)71-39-24(43-14(3)53)31(61)29(59)20(8-48)66-39)27(57)18(56)11-64-37-25(44-15(4)54)32(62)35(21(9-49)67-37)70-38-23(42-13(2)52)30(60)28(58)19(7-47)65-38/h17-40,46-50,56-63H,6-11H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37?,38?,39?,40?/m0/s1
Topological polar surface area: 482.0
XLogP: -11.1
The molecule is an organosulfate oxoanion that is the conjugate base of 7-methyloctyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a 7-methyloctyl hydrogen sulfate.
IUPAC name: 7-methyloctyl sulfate
SMILES: CC(C)CCCCCCOS(=O)(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H20O4S/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)/p-1
Topological polar surface area: 74.8
XLogP: 2.7
The molecule is a primary amino compound and a member of guanidines. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of an agmatinium(2+).
IUPAC name: 2-(4-aminobutyl)guanidine
SMILES: N=C(N)NCCCCN
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][N]
InChI: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
Topological polar surface area: 90.4
XLogP: -1.5
The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid.
IUPAC name: 4-carboxy-2-hydroxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenolate
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/Cc1cc(C(=O)O)cc([O-])c1O
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][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O-1][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+
Topological polar surface area: 80.6
XLogP: 16.3
The molecule is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as oleyl (9Z-octadecenyl). It is a 1-alkyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine O-18:1.
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][C@@H1][Branch1][C][O][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/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,26,28H,5-11,14-25H2,1-4H3/b13-12-/t26-/m1/s1
Topological polar surface area: 88.0
XLogP: 6.1
The molecule is a hopanoid that is hop-22(29)-ene substituted by beta-hydroxy groups at positions 3 and 7. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.
IUPAC name: (3S,3aS,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-6,9-diol
SMILES: C=C(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C30H50O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)21(27)9-10-22-28(6)15-13-24(31)26(3,4)23(28)17-25(32)30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28-,29-,30+/m1/s1
Topological polar surface area: 40.5
XLogP: 8.5
The molecule is a geranylgeranyl diphosphate. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 2-cis,6-trans,10-trans-geranylgeranyl diphosphate(3-).
IUPAC name: phosphono [(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
SMILES: CC(C)=CCC/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][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15-
Topological polar surface area: 113.0
XLogP: 4.4
The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium forrestii, Platanus chiapensis and Maytenus chiapensis. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
IUPAC name: [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] benzoate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][C][O][C@@][Ring1][=Branch2][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Branch1][C][O][C][Branch1][C][C][=O][C@][Ring2][Ring2][=Branch1][Branch1][C][C][O]
InChI: InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(60-38(51)27-14-11-10-12-15-27)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20?,21?,29-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
Topological polar surface area: 253.0
XLogP: 2.1
The molecule is a galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It is a conjugate acid of a 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-).
IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][Branch2][=N][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@@H1][Ring2][Ring2][#Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
Topological polar surface area: 444.0
XLogP: 3.6