introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the D-enantiomer of tryptophan. It has a role as a bacterial metabolite. It is a tryptophan and a D-alpha-amino acid. It is a conjugate base of a D-tryptophanium. It is a conjugate acid of a D-tryptophanate. It is an enantiomer of a L-tryptophan. It is a tautomer of a D-tryptophan zwitterion.
IUPAC name: (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILES: N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
Topological polar surface area: 79.1
XLogP: -1.1
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone.
IUPAC name: (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
SMILES: COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+
Topological polar surface area: 66.8
XLogP: 4.2
The molecule is an ultra-long-chain fatty acid that is (13Z,16Z,19Z,22Z)-octacosatetraenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoate.
IUPAC name: (13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(O)C(=O)O
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][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C28H48O3/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(29)28(30)31/h6-7,9-10,12-13,15-16,27,29H,2-5,8,11,14,17-26H2,1H3,(H,30,31)/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 57.5
XLogP: 9.9
The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2-fluorobenzoic acid with the amino group of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of monofluorobenzenes, a nitrile and a member of 1-benzothiophenes.
IUPAC name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide
SMILES: N#Cc1c(N=C(O)c2ccccc2F)sc2c1CCCC2
SELFIES: [N][#C][C][=C][Branch1][#C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
Topological polar surface area: 81.1
XLogP: 4.4
The molecule is a zwitterionic form of N(6),N(6),N(6)-trimethyl-L-lysinium cation arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine.
IUPAC name: (2S)-2-azaniumyl-6-(trimethylazaniumyl)hexanoate
SMILES: C[N+](C)(C)CCCC[C@H](N)C(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1
Topological polar surface area: 67.8
XLogP: -1.6
The molecule is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric and 4-hydroxy-3,5-dimethoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a monosaccharide derivative, a dimethoxybenzene and a member of phenols.
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILES: COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C23H28O13/c1-30-13-5-10(6-14(31-2)17(13)25)22(29)34-9-16-18(26)19(27)20(28)23(36-16)35-11-7-12(24)21(33-4)15(8-11)32-3/h5-8,16,18-20,23-28H,9H2,1-4H3/t16-,18-,19+,20-,23-/m1/s1
Topological polar surface area: 183.0
XLogP: 0.6
The molecule is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,14Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 13S. It has a role as a Brassica napus metabolite. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate.
IUPAC name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid
SMILES: CCC/C=C\[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
SELFIES: [C][C][C][/C][=C][\C@@H1][Branch1][P][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.1
The molecule is the simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. It has a role as a cofactor, a human xenobiotic metabolite and a mouse metabolite.
IUPAC name: cyclohexa-2,5-diene-1,4-dione
SMILES: O=C1C=CC(=O)C=C1
SELFIES: [O][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
Topological polar surface area: 34.1
XLogP: 0.2
The molecule is a perillyl alcohol in which the chiral centre has R configuration. It has a role as a plant metabolite. It is an enantiomer of a (S)-(-)-perillyl alcohol.
IUPAC name: [(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
SMILES: C=C(C)[C@H]1CC=C(CO)CC1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][=C][Branch1][Ring1][C][O][C][C][Ring1][Branch2]
InChI: InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m0/s1
Topological polar surface area: 20.2
XLogP: 2.1
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-oxoglutaric acid. It derives from a 2-oxoglutaric acid. It is a conjugate acid of a 2-oxoglutaryl-CoA(5-).
IUPAC name: 5-[2-[3-[[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]ethylsulfanyl]-4,5-dioxopentanoic acid
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(O)C(O)=NCCC(O)=NCCSC(=O)C(=O)CCC(=O)O
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][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t14-,18-,19-,20?,24-/m1/s1
Topological polar surface area: 443.0
XLogP: -6.3
The molecule is a steroid that consists of androstane having double bonds at positions 1 and 4, two keto groups at positions 3 and 17 and a hydroxy group at position 9. It is a 17-oxo steroid, a 9-hydroxy steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.
IUPAC name: (8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@]12O
SELFIES: [C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][C@@H1][C][C][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][C][C][C][C@@][Ring1][O][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1
Topological polar surface area: 54.4
XLogP: 1.8
The molecule is a 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are oleoyl and palmitoyl respectively. It has a role as an antigen.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=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@@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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37+,40-,41-,42+,43-/m0/s1
Topological polar surface area: 152.0
XLogP: 12.6
The molecule is a dTDP-sugar having 3-acetamido-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. It derives from a 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-).
IUPAC name: [(2R,3R,4S,5R,6R)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@@H](O)[C@@H](C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][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][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C@@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1
Topological polar surface area: 260.0
XLogP: -4.8
The molecule is a furofuran that consists of hydroxymethylphosphonic acid where the alcoholic OH group is carrying a ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenyl group. It is a furofuran, a carbamate ester and a sulfonamide. It derives from a phosphonic acid.
IUPAC name: [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methylphosphonic acid
SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OCP(=O)(O)O)cc2)N=C(O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][N][N][=C][Branch1][C][O][O][C@H1][C][O][C@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][C][=C][Ring2][Ring2][O]
InChI: InChI=1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1
Topological polar surface area: 199.0
XLogP: 1.8
The molecule is a pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 5. It is a conjugate acid of an isocinchomeronate(1-).
IUPAC name: pyridine-2,5-dicarboxylic acid
SMILES: O=C(O)c1ccc(C(=O)O)nc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)
Topological polar surface area: 87.5
XLogP: 0.2
The molecule is the monoprotonated form of 3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines and an acridinium ion.
IUPAC name: hydron;3-N,3-N,6-N,6-N-tetramethylacridine-3,6-diamine
SMILES: CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=NH1+1][C][Ring1][=N][=C][Ring1][P]
InChI: InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3/p+1
Topological polar surface area: 19.4
The molecule is a member of the class of dihydrochalcones that is dihydrochalcone substituted by 2-hydroxybenzyl groups at positions 3 and 5, hydroxy groups at positions 2 and 4 and a methoxy group at position 6. Isolated from the roots of Uvaria acuminata and Uvaria chamae, it exhibits cytotoxicity towards human promyelocytic leukemia HL-60 cells. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of dihydrochalcones, a member of resorcinols and a monomethoxybenzene.
IUPAC name: 1-[2,4-dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
SMILES: COc1c(Cc2ccccc2O)c(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1
SELFIES: [C][O][C][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][O][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C30H28O6/c1-36-30-23(18-21-12-6-8-14-25(21)32)28(34)22(17-20-11-5-7-13-24(20)31)29(35)27(30)26(33)16-15-19-9-3-2-4-10-19/h2-14,31-32,34-35H,15-18H2,1H3
Topological polar surface area: 107.0
XLogP: 6.4
The molecule is a hydroxy fatty acid anion that is the conjugate base of 2-methyl-3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a butyrate. It is a conjugate base of a 3-hydroxy-2-methylbutanoic acid.
IUPAC name: 3-hydroxy-2-methylbutanoate
SMILES: CC(O)C(C)C(=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1
Topological polar surface area: 60.4
XLogP: 0.7
The molecule is a carbamate ester and a member of 1-benzofurans. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.
IUPAC name: (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[butoxycarbonyl(methyl)amino]sulfanyl-N-methylcarbamate
SMILES: CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
SELFIES: [C][C][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3
Topological polar surface area: 93.6
XLogP: 4.7
The molecule is a pteridine that is lumazine substituted with a 1,5-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
IUPAC name: 7-methyl-8-[(2S,3R,4R)-2,3,4-trihydroxypentyl]pteridine-2,4-dione
SMILES: Cc1cnc2c(O)nc(=O)nc-2n1C[C@H](O)[C@H](O)[C@@H](C)O
SELFIES: [C][C][=C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Ring1][N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C12H16N4O5/c1-5-3-13-8-10(14-12(21)15-11(8)20)16(5)4-7(18)9(19)6(2)17/h3,6-7,9,17-19H,4H2,1-2H3,(H,15,20,21)/t6-,7+,9-/m1/s1
Topological polar surface area: 135.0
XLogP: -2.0
The molecule is a member of the class of pyrrolidin-2-ones that is 5-(butan-2-yl)pyrrolidine-2,4-dione carrying an additional acetyl group at position 3. A mycotoxin produced by various plant pathogenic fungi. It has a role as a mycotoxin, a human urinary metabolite and a protein synthesis inhibitor. It is a methyl ketone, a member of pyrrolidin-2-ones and a beta-diketone. It is a conjugate acid of a tenuazonic acid(1-).
IUPAC name: (5S)-3-acetyl-5-[(2S)-butan-2-yl]pyrrolidine-2,4-dione
SMILES: CC[C@H](C)[C@@H]1N=C(O)C(C(C)=O)C1=O
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7?,8-/m0/s1
Topological polar surface area: 63.2
XLogP: 1.0
The molecule is the bromide salt of tetramethylammonium. It is a bromide salt and a quaternary ammonium salt. It contains a tetramethylammonium.
IUPAC name: tetramethylazanium;bromide
SMILES: C[N+](C)(C)C.[Br-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C].[Br-1]
InChI: InChI=1S/C4H12N.BrH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, an acetate ester, a pentacyclic triterpenoid and a triol.
IUPAC name: [(3S,3aS,5S,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bS)-5,6-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@H]2C1(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][O][C][Ring2][Ring1][#C][Branch1][C][C][C]
InChI: InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1
Topological polar surface area: 87.0
XLogP: 6.2
The molecule is a glycol that is a derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group. It is a glycol and a secondary amine. It derives from an aniline and a glycerol.
IUPAC name: 3-anilinopropane-1,2-diol
SMILES: OCC(O)CNc1ccccc1
SELFIES: [O][C][C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2
Topological polar surface area: 52.5
XLogP: 1.2
The molecule is an acyl-CoA(4-) that is the tetraanion of lithocholyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is an acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a lithocholyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 421.0
XLogP: 0.5
The molecule is conjugate base of D-tagaturonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tagaturonic acid.
IUPAC name: (2S,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoate
SMILES: O=C([O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1
Topological polar surface area: 138.0
XLogP: -2.3
The molecule is a trienoic fatty acid that consists of heptadeca-5,8,10-trienoic acid bearing an additional 12-hydroxy substituent. It has a role as a metabolite. It is a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a heptadecanoic acid.
IUPAC name: (5E,8E,10E)-12-hydroxyheptadeca-5,8,10-trienoic acid
SMILES: CCCCCC(O)/C=C/C=C/C/C=C/CCCC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][/C][=C][/C][=C][/C][/C][=C][/C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5+,8-6+,14-11+
Topological polar surface area: 57.5
XLogP: 4.1
The molecule is an alpha-amino-acid radical. It derives from a tyrosine. It is a conjugate base of a tyrosinyl radical cation.
SMILES: NC(C[C]1C=CC(=O)C=C1)C(=O)O
SELFIES: [N][C][Branch1][=N][C][CH0][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)
Topological polar surface area: 64.3
XLogP: -2.3