introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of methylpyridines and a pyridone. It derives from a nicotinic acid. It is a conjugate acid of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate.
IUPAC name: 4-methoxy-1-methyl-2-oxopyridine-3-carboxylic acid
SMILES: COc1ccn(C)c(=O)c1C(=O)O
SELFIES: [C][O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)
Topological polar surface area: 66.8
XLogP: 0.4
The molecule is a norreticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-norreticuline(1+). It is an enantiomer of a (R)-norreticuline.
IUPAC name: (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILES: COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc32)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C@@H1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1
Topological polar surface area: 71.0
XLogP: 2.5
The molecule is a tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope.
IUPAC name: (2S,3S,4S,5R)-2-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-5-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [C][O][C@H1][O][C@H1][Branch2][Branch1][C][C][O][C@H1][O][C@H1][Branch2][Ring1][P][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C21H36O17/c1-31-18-14(28)11(25)8(36-18)4-32-19-15(29)12(26)9(37-19)5-33-21-17(13(27)7(3-23)35-21)38-20-16(30)10(24)6(2-22)34-20/h6-30H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21+/m1/s1
Topological polar surface area: 256.0
XLogP: -5.5
The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It is a monocarboxylic acid and a member of cyclopentanones. It derives from a propionic acid. It is a conjugate acid of a loxoprofen(1-).
IUPAC name: 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
SMILES: CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][C][C][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N]
InChI: InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
Topological polar surface area: 54.4
XLogP: 2.4
The molecule is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a cyano group. It is used in the manufacture of fertilizers, pharmaceuticals, explosives, oil well drilling muds, and dyestuffs. It has a role as a curing agent, a flame retardant, a fertilizer, an explosive and a nitrification inhibitor. It is a member of guanidines and a nitrile.
IUPAC name: 2-cyanoguanidine
SMILES: N#CNC(=N)N
SELFIES: [N][#C][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)
Topological polar surface area: 88.2
XLogP: -1.2
The molecule is a glycosyloxyflavone that is kaempferol having two beta-D-glucosyl residues attached at positions O-3 and O-7. It has a role as a plant metabolite. It is a dihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative, a polyphenol and a kaempferol O-glucoside.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][#Branch2][Ring2][Ring1][Ring1]
InChI: InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
Topological polar surface area: 266.0
XLogP: -1.1
The molecule is any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position. It has a role as an Escherichia coli metabolite.
IUPAC name: 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILES: CC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O]
InChI: InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3
Topological polar surface area: 34.1
XLogP: 3.4
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,5-dihydroxybenzoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2,5-dihydroxybenzoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(2,5-dihydroxybenzoyl)sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
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)c1cc([O-])ccc1[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@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][O-1][=C][C][=C][Ring1][#Branch1][O-1]
InChI: InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 441.0
XLogP: -4.5
The molecule is a dTDP-4-acetamido-4,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose(2-).
IUPAC name: [(2R,3R,4S,5S,6R)-5-acetamido-3,4-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](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)O[C@@H]1C
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][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][O][C@@H1][Ring2][Ring1][P][C]
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)14(24)13(8(2)33-17)19-9(3)22/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 fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester, a monocarboxylic acid and a 12-hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-(octadecanoyloxy)octadecanoate.
IUPAC name: 12-octadecanoyloxyoctadecanoic acid
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=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]
InChI: InChI=1S/C36H70O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
Topological polar surface area: 63.6
XLogP: 15.3
The molecule is an icosanoid anion that is the conjugate base of 8,20-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It derives from an 8-HETE(1-). It is a conjugate base of an 8,20-DiHETE.
IUPAC name: (5Z,9E,11Z,14Z)-8,20-dihydroxyicosa-5,9,11,14-tetraenoate
SMILES: O=C([O-])CCC/C=C\CC(O)/C=C/C=C\C/C=C\CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C20H32O4/c21-18-14-10-6-4-2-1-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h1-2,5,7-8,11-12,15,19,21-22H,3-4,6,9-10,13-14,16-18H2,(H,23,24)/p-1/b2-1-,7-5-,12-8-,15-11+
Topological polar surface area: 80.6
XLogP: 4.2
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of (4E,6E)-3-hydroxydeca-4,6-dienoic acid. It has a role as a metabolite. It is a conjugate base of a (4E,6E)-3-hydroxydeca-4,6-dienoic acid.
IUPAC name: (4E,6E)-3-hydroxydeca-4,6-dienoate
SMILES: CCC/C=C/C=C/C(O)CC(=O)[O-]
SELFIES: [C][C][C][/C][=C][/C][=C][/C][Branch1][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H16O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h4-7,9,11H,2-3,8H2,1H3,(H,12,13)/p-1/b5-4+,7-6+
Topological polar surface area: 60.4
XLogP: 2.2
The molecule is a pyridinium cation with a methyl substituent at the 1-position and a 4-(dimethylamino)styryl substituent at the 2-position. It has a role as a fluorochrome. It is a tertiary amine and a pyridinium ion.
IUPAC name: N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
SMILES: CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C][C][=C][Ring1][#C]
InChI: InChI=1S/C16H19N2/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3/h4-13H,1-3H3/q+1
Topological polar surface area: 7.1
XLogP: 3.4
The molecule is a rebaudioside that is rebaudioside A in which the the hydroxy groups at positions 2 and 3 of the beta-D-glucosyl ester moiety have both been converted to the corresponding beta-D-glucoside. Found in very low concentraitions in the leaves of Stevia Rebaudiana, it is more than 200 times sweeter than sucrose. It has a role as a sweetening agent. It is a beta-D-glucoside, a tetracyclic diterpenoid and a rebaudioside. It derives from a rebaudioside A, a rebaudioside D and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.
IUPAC name: [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch2][=Branch1][#Branch2][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][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][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][Ring2][S][C][C][C@][Ring2][Branch1][Branch1][Branch2][Branch1][=N][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring2][#Branch1][=Branch1]
InChI: InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/t20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,53-,54-,55-,56+/m1/s1
Topological polar surface area: 532.0
XLogP: -6.0
The molecule is a tetrasaccharide that is lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=C][O][C@H1][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C24H42O19/c1-5-9(27)12(30)15(33)22(37-5)42-19-17(35)21(36)39-8(4-26)18(19)41-24-20(14(32)11(29)7(3-25)40-24)43-23-16(34)13(31)10(28)6(2)38-23/h5-36H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17+,18+,19+,20+,21?,22-,23-,24-/m0/s1
Topological polar surface area: 307.0
XLogP: -6.9
The molecule is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group. It is a C-nitro compound and a member of phenylacetic acids. It derives from a phenylacetic acid. It is a conjugate acid of a (4-nitrophenyl)acetate.
IUPAC name: 2-(4-nitrophenyl)acetic acid
SMILES: O=C(O)Cc1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
Topological polar surface area: 83.1
XLogP: 1.4
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin G2. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)[C@@H]2C[C@H]1OO2)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring2][#C][/C][=C][/C@@H1][C@@H1][Branch2][Ring1][=C][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@@H1][C][C@H1][Ring2][Ring1][#Branch2][O][O][Ring1][Branch1][O][O]
InChI: InChI=1S/C25H44NO11P/c1-2-3-6-9-19(35-29)12-13-22-21(23-16-24(22)37-36-23)10-7-4-5-8-11-25(28)34-20(17-27)18-33-38(30,31)32-15-14-26/h4,7,12-13,19-24,27,29H,2-3,5-6,8-11,14-18,26H2,1H3,(H,30,31)/b7-4-,13-12+/t19-,20+,21+,22+,23-,24+/m0/s1
Topological polar surface area: 176.0
XLogP: -1.0
The molecule is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. It has a role as a fluorescent probe. It is an aminonaphthalene and a naphthalenesulfonic acid.
IUPAC name: 8-anilinonaphthalene-1-sulfonic acid
SMILES: O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][Ring1][=N]
InChI: InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
Topological polar surface area: 74.8
XLogP: 3.5
The molecule is an amino trisaccharide consisting of an alpha-Gal residue at the non-reducing end linked (1->4) to a beta-GalNAc residue which is in turn linked (1->4) to alpha-Gal. It is an amino trisaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](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][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(37-20-15(31)12(28)10(26)6(2-22)34-20)8(4-24)35-19(9)36-17-7(3-23)33-18(32)14(30)13(17)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16+,17+,18?,19+,20-/m1/s1
Topological polar surface area: 278.0
XLogP: -6.9
The molecule is a pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylaminouracil as the nucleobase. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. It derives from a uridine 5'-monophosphate.
IUPAC name: 2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetic acid
SMILES: O=C(O)CNCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1O
SELFIES: [O][=C][Branch1][C][O][C][N][C][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H18N3O11P/c16-7(17)2-13-1-5-3-15(12(21)14-10(5)20)11-9(19)8(18)6(26-11)4-25-27(22,23)24/h3,6,8-9,11,13,18-19H,1-2,4H2,(H,16,17)(H,14,20,21)(H2,22,23,24)/t6-,8-,9-,11-/m1/s1
Topological polar surface area: 215.0
XLogP: -6.7
The molecule is an N-hydroxyhexadecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxyhexadec-9-enoyl. It has a role as a human urinary metabolite.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-3-hydroxyhexadec-9-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCC(O)CC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][Branch1][C][O][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][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H77N2O7P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(43)37(35-48-49(45,46)47-33-32-41(3,4)5)40-39(44)34-36(42)30-28-26-24-22-20-17-15-13-11-9-7-2/h17,20,29,31,36-38,42-43H,6-16,18-19,21-28,30,32-35H2,1-5H3,(H-,40,44,45,46)/b20-17-,31-29+/t36?,37-,38+/m0/s1
Topological polar surface area: 128.0
XLogP: 10.0
The molecule is a dipeptide composed of L-proline and L-hydroxyproline residues. It is a biomarker for bone collagen degradation. It has a role as a diagnostic agent, a human metabolite and a biomarker. It derives from a L-proline and a trans-4-hydroxy-L-proline. It is a tautomer of a Pro-Hyp zwitterion.
IUPAC name: (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILES: O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1
Topological polar surface area: 89.9
XLogP: -3.3
The molecule is a trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea. It has a role as a neurotoxin and a plant metabolite.
IUPAC name: 1,2,3-trimethylbenzene
SMILES: Cc1cccc(C)c1C
SELFIES: [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
Topological polar surface area: 0.0
XLogP: 3.6
The molecule is a trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavanone, a monomethoxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It derives from a hesperetin.
IUPAC name: (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1
Topological polar surface area: 96.2
XLogP: 4.3