introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an imidazopyridine that is 1H-imidazo[4,5-c]pyridin-2-amine substituted by a 4,5-dibromo-1H-pyrrol-2-yl group at position 4. It is an alkaloid isolated from a marine sponge Agelas nakamurai and acts as an inhibitor of the matrix metalloproteinases, the key enzymes involved in tumour growth, migration, angiogenesis, invasion and metastasis. It has a role as a metabolite, a matrix metalloproteinase inhibitor, an antineoplastic agent and an angiogenesis inhibitor. It is an imidazopyridine, a member of pyrroles, an organobromine compound, an alkaloid and an aromatic amine.
IUPAC name: 4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amine
SMILES: N=c1[nH]c2ccnc(-c3cc(Br)c(Br)[nH]3)c2[nH]1
SELFIES: [N][=C][NH1][C][=C][C][=N][C][Branch1][=C][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][NH1][Ring1][#Branch1][=C][Ring1][=N][NH1][Ring1][S]
InChI: InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
Topological polar surface area: 83.4
XLogP: 2.3
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[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][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][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/C50H103N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-36-39-42-49(54)51-47(45-59-60(56,57)58-44-43-52(4,5)6)50(55)48(53)41-38-35-32-30-29-31-34-37-40-46(2)3/h46-48,50,53,55H,7-45H2,1-6H3,(H-,51,54,56,57)/t47-,48+,50-/m0/s1
Topological polar surface area: 128.0
XLogP: 17.3
The molecule is the hydrochloride salt of cinanserin. It is an inhibitor of 3C-like proteinase of severe acute respiratory syndrome coronavirus (SARS-Cov) and reduces virus replication in vitro. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It contains a cinanserin(1+).
IUPAC name: (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride
SMILES: CN(C)CCCSc1ccccc1N=C(O)/C=C/c1ccccc1.Cl
SELFIES: [C][N][Branch1][C][C][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C20H24N2OS.ClH/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H/b14-13+;
Topological polar surface area: 57.6
The molecule is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate.
IUPAC name: (5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,10-trienoic acid
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][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)/b7-5-,8-6-,13-11+/t17-,18-,19+/m1/s1
Topological polar surface area: 79.3
XLogP: 4.3
The molecule is an ultra-long-chain primary fatty alcohol that is tetratriacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It has a role as a plant metabolite.
IUPAC name: tetratriacontan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
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][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3
Topological polar surface area: 20.2
XLogP: 17.0
The molecule is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxyisobutyric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from an isobutyrate. It is a conjugate base of a 2-hydroxyisobutyric acid.
IUPAC name: 2-hydroxy-2-methylpropanoate
SMILES: CC(C)(O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
Topological polar surface area: 60.4
XLogP: 0.4
The molecule is a sesquiterpene that is cedrane which has a double bond between positions 8 and 9. It has a role as a metabolite. It is a sesquiterpene, a bridged compound and a polycyclic olefin. It derives from a hydride of a cedrane.
IUPAC name: (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
SMILES: CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
SELFIES: [C][C][=C][C][C@@][C][C@@H1][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C@H1][Ring1][#Branch2][C]
InChI: InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1
Topological polar surface area: 0.0
XLogP: 4.6
The molecule is a pyrimidine nucleoside that is uridine in which the 5'-hydroxy group has been oxidised to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a pyrimidine nucleoside and an aldehyde.
IUPAC name: (2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbaldehyde
SMILES: O=C[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O
SELFIES: [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/C9H10N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-4,6-8,14-15H,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 116.0
XLogP: -1.8
The molecule is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a 2-methyl-3-(trifluoromethyl)phenylamino group. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine (usually as the meglumine salt) for treatment of horses, cattle and pigs. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organofluorine compound. It derives from a nicotinic acid. It is a conjugate acid of a flunixin(1-).
IUPAC name: 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILES: Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
SELFIES: [C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
Topological polar surface area: 62.2
XLogP: 4.1
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an all-cis-octadeca-6,9,12,15-tetraenoic acid.
IUPAC name: (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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-1]
InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-,13-12-
Topological polar surface area: 40.1
XLogP: 5.9
The molecule is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has a role as a plant metabolite. It is an alpha-diketone and an aromatic ketone. It derives from a hydride of a propylbenzene.
IUPAC name: 1-phenylpropane-1,2-dione
SMILES: CC(=O)C(=O)c1ccccc1
SELFIES: [C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
Topological polar surface area: 34.1
XLogP: 1.7
The molecule is an L-alpha-amino acid that is L-glutamine substituted at the alpha-nitrogen by a 2,4,6-trinitrophenyl group. It has a role as an epitope. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative and a C-nitro compound. It contains a 2,4,6-trinitrophenyl group.
IUPAC name: (2S)-5-amino-5-oxo-2-(2,4,6-trinitroanilino)pentanoic acid
SMILES: N=C(O)CC[C@H](Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring1][=N][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11N5O9/c12-9(17)2-1-6(11(18)19)13-10-7(15(22)23)3-5(14(20)21)4-8(10)16(24)25/h3-4,6,13H,1-2H2,(H2,12,17)(H,18,19)/t6-/m0/s1
Topological polar surface area: 230.0
XLogP: 0.8
The molecule is a polyprenyl phospho oligosaccharide that is a trisaccharide consisting of one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of an alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-).
IUPAC name: [(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] 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\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O
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][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][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][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1
Topological polar surface area: 351.0
XLogP: 12.1
The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 7 and 4'. It has been isolated from the mycelia of the fungus Cordyceps sinensis. It has a role as a plant metabolite, a phytoestrogen and a fungal metabolite. It is a methoxyisoflavone and a 7-hydroxyisoflavone. It derives from an isoflavone.
IUPAC name: 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
SMILES: COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O
SELFIES: [C][O][C][=C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Topological polar surface area: 76.0
XLogP: 2.4
The molecule is an D-arabinose 5-phosphate that is beta-D-arabinofuranose attached to a phospahte group at position 5. It derives from a beta-D-arabinofuranose.
IUPAC name: [(2R,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m1/s1
Topological polar surface area: 137.0
XLogP: -3.6
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of triflusulfuron with methanol. A proherbicide for triflusulfuron. It has a role as a proherbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a benzoate ester, a methyl ester, a N-sulfonylurea, a member of 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound. It derives from a triflusulfuron.
IUPAC name: methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate
SMILES: COC(=O)c1cccc(C)c1S(=O)(=O)NC(O)=Nc1nc(OCC(F)(F)F)nc(N(C)C)n1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][O][=N][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#C]
InChI: InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)
Topological polar surface area: 161.0
XLogP: 3.1
The molecule is a tetrapeptide composed of L-glutamine, L-phenylalanine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-phenylalanine, a L-tryptophan and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: N=C(O)CC[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H38N6O7/c35-25(14-15-30(36)42)31(43)38-27(16-20-6-2-1-3-7-20)32(44)39-28(18-22-19-37-26-9-5-4-8-24(22)26)33(45)40-29(34(46)47)17-21-10-12-23(41)13-11-21/h1-13,19,25,27-29,37,41H,14-18,35H2,(H2,36,42)(H,38,43)(H,39,44)(H,40,45)(H,46,47)/t25-,27-,28-,29-/m0/s1
Topological polar surface area: 230.0
XLogP: -1.2
The molecule is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively. It derives from a hexadecanoic acid and an oleic acid.
IUPAC name: (3-hexadecanoyloxy-2-hydroxypropyl) (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-
Topological polar surface area: 72.8
XLogP: 14.2
The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-methyl-1-naphthoic acid.
IUPAC name: 5-methylnaphthalene-1-carboxylate
SMILES: Cc1cccc2c(C(=O)[O-])cccc12
SELFIES: [C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=N][Ring1][=Branch2]
InChI: InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)/p-1
Topological polar surface area: 40.1
XLogP: 3.7
The molecule is an alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. It has a role as a plant metabolite. It is an alkyl alcohol, a primary alcohol and a pentanol.
IUPAC name: pentan-1-ol
SMILES: CCCCCO
SELFIES: [C][C][C][C][C][O]
InChI: InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
Topological polar surface area: 20.2
XLogP: 1.6
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of ketotifen. It is a conjugate acid of a ketotifen.
IUPAC name: 2-(1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILES: C[NH+]1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
SELFIES: [C][NH1+1][C][C][C][=Branch2][Ring1][Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3/p+1
Topological polar surface area: 49.8
XLogP: 3.2
The molecule is a 1,5-dicarboxylic acid compound having a 3-amino substituent. It has been isolated from the extracts of the algae, Chondria armata. It has a role as a marine metabolite and an algal metabolite. It derives from a glutaric acid. It is a conjugate acid of an isoglutamate(1-).
IUPAC name: 3-aminopentanedioic acid
SMILES: NC(CC(=O)O)CC(=O)O
SELFIES: [N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)
Topological polar surface area: 101.0
XLogP: -3.9
The molecule is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It is a conjugate acid of a gluconasturtiin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate
SMILES: O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][/N][=C][Branch1][O][/C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][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/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1
Topological polar surface area: 200.0
XLogP: 0.1
The molecule is an aspartic acid derivative having a 3-methyl substituent. It is a non-proteinogenic L-alpha-amino acid and an amino dicarboxylic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(1-).
IUPAC name: (2S,3S)-2-amino-3-methylbutanedioic acid
SMILES: C[C@H](C(=O)O)[C@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
Topological polar surface area: 101.0
XLogP: -3.3
The molecule is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 3-O-(beta-D-glucuronate).
IUPAC name: (2S,3S,4S,5R,6R)-6-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C=C1CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
SELFIES: [C][=C][C][C][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][/C][Ring2][Ring1][Ring1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C]
InChI: InChI=1S/C33H52O8/c1-19-10-13-23(40-31-28(36)26(34)27(35)29(41-31)30(37)38)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)39/h11-12,20,23-29,31,34-36,39H,1,6-10,13-18H2,2-5H3,(H,37,38)/b21-11+,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31-,33-/m1/s1
Topological polar surface area: 137.0
XLogP: 4.8
The molecule is a 1-alkyl-sn-glycerol 3-phosphate in which the 1-alkyl group is specified as hexadecyl. It is a conjugate acid of a 1-hexadecyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-3-hexadecoxy-2-hydroxypropyl] dihydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)O
SELFIES: [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][O]
InChI: InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/t19-/m1/s1
Topological polar surface area: 96.2
XLogP: 5.4
The molecule is a scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid, an acetate ester, an organic heteropentacyclic compound and a gamma-lactone. It derives from a 12-epi-scalarin.
IUPAC name: [(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
SMILES: CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@H]21
SELFIES: [C][O][C@@H1][O][C][=Branch1][C][=O][C][=C][C][C@H1][C@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][Ring2][Ring1][#C]
InChI: InChI=1S/C28H42O5/c1-16(29)32-21-15-20-26(4)13-8-12-25(2,3)18(26)11-14-27(20,5)19-10-9-17-22(28(19,21)6)24(31-7)33-23(17)30/h9,18-22,24H,8,10-15H2,1-7H3/t18-,19-,20+,21+,22+,24+,26-,27-,28+/m0/s1
Topological polar surface area: 61.8
XLogP: 6.8