introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl. It has a role as an opioid analgesic and a drug metabolite. It is an anilide, a member of piperidines and a monocarboxylic acid amide.
IUPAC name: N-phenyl-N-piperidin-4-ylpropanamide
SMILES: CCC(=O)N(c1ccccc1)C1CCNCC1
SELFIES: [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1]
InChI: InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3
Topological polar surface area: 32.299
XLogP: 1.6
The molecule is the sodium salt of dibunic acid. It is used as a cough suppressant. It has a role as an antitussive. It is an organic sodium salt and an organosulfonate salt. It contains a dibunate.
IUPAC name: sodium;2,6-ditert-butylnaphthalene-1-sulfonate
SMILES: CC(C)(C)c1ccc2c(S(=O)(=O)[O-])c(C(C)(C)C)ccc2c1.[Na+]
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C].[Na+1]
InChI: InChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);/q;+1/p-1
Topological polar surface area: 65.6
The molecule is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a hydroxytoluene and a cyclic ketone.
IUPAC name: (3aS,7aS)-1-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILES: Cc1ccc(O)cc1CCC1C(=O)CC[C@]2(C)C(O)CC[C@@H]12
SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C][Branch1][C][O][C][C][C@@H1][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C19H26O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,18,20,22H,4,6-10H2,1-2H3/t15?,16-,18?,19-/m0/s1
Topological polar surface area: 57.5
XLogP: 3.2
The molecule is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine, a lipid hydroperoxide and a N-(fatty acyl)-L-alpha-amino acid. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate.
IUPAC name: (2S)-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino]propanoic acid
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(O)=N[C@@H](C)C(=O)O)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][N][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C23H37NO5/c1-3-4-14-17-21(29-28)18-15-12-10-8-6-5-7-9-11-13-16-19-22(25)24-20(2)23(26)27/h5-6,9-12,15,18,20-21,28H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1
Topological polar surface area: 95.9
XLogP: 4.9
The molecule is a guanidinium ion that is the conjugate acid of blasticidin S. It is a guanidinium ion and an antibiotic antifungal agent. It is a conjugate acid of a blasticidin S.
IUPAC name: (2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(3S)-3-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoyl]amino]-3,6-dihydro-2H-pyran-2-carboxylate
SMILES: CN(CC[C@H]([NH3+])CC(=O)[N-][C@H]1C=C[C@H](n2ccc(=[NH2+])nc2O)O[C@@H]1C(=O)O)C(=N)N
SELFIES: [C][N][Branch2][Ring2][Branch2][C][C][C@H1][Branch1][C][NH3+1][C][C][=Branch1][C][=O][N-1][C@H1][C][=C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=NH2+1][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=C][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]
InChI: InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H7,19,20,21,22,23,26,27,28,29)/p+1/t9-,10-,13+,14-/m0/s1
Topological polar surface area: 220.0
XLogP: -5.2
The molecule is the D-enantiomer of tryptophanate. It has a role as a bacterial metabolite. It is a conjugate base of a D-tryptophan. It is an enantiomer of a L-tryptophanate.
IUPAC name: (2R)-2-amino-3-(1H-indol-3-yl)propanoate
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-1]
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)/p-1/t9-/m1/s1
Topological polar surface area: 81.9
XLogP: -0.4
The molecule is a chloro-1,3,5-triazine in which the triazine ring is substituted on each carbon by chlorine. Its main use is in the preparation of the triazine-class pesticides. It has a role as a cross-linking reagent. It is an organochlorine compound and a chloro-1,3,5-triazine.
IUPAC name: 2,4,6-trichloro-1,3,5-triazine
SMILES: Clc1nc(Cl)nc(Cl)n1
SELFIES: [Cl][C][=N][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2]
InChI: InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1
Topological polar surface area: 38.7
XLogP: 2.9
The molecule is an O-acylcarnitine compound having adipoyl as the acyl substituent. It has a role as a metabolite. It derives from an adipic acid. It is a conjugate acid of an O-adipoylcarnitine(1-).
IUPAC name: 3-(5-carboxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)
Topological polar surface area: 104.0
XLogP: 0.5
The molecule is an N-acyl-gamma-aminobutyric acid where the acyl group is specified as aminoacetyl. It is a glycine derivative and a N-acyl-gamma-aminobutyric acid.
IUPAC name: 4-[(2-aminoacetyl)amino]butanoic acid
SMILES: NCC(O)=NCCCC(=O)O
SELFIES: [N][C][C][Branch1][C][O][=N][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3/c7-4-5(9)8-3-1-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)
Topological polar surface area: 92.4
XLogP: -3.8
The molecule is a streptomycin phosphate, a nucleotide-oligosaccharide, an adenosine 5'-phosphate, an aldehyde, a member of guanidines and a purine ribonucleoside 5'-monophosphate. It derives from a streptomycin. It is a conjugate base of a 3''-adenylylstreptomycin(2+).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] hydrogen phosphate
SMILES: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][C][=Branch1][C][=N][N][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][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]
InChI: InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1
Topological polar surface area: 491.0
XLogP: -12.8
The molecule is a sesquiterpenoid that is 1,2,3a,4,5,5a,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 5a. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a cyclic ether, a diol, an organic heterotricyclic compound and a sesquiterpenoid.
IUPAC name: (1S,2S,3aS,5aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5a-diol
SMILES: C[C@H]1[C@H]2[C@H](CC[C@]3(O)C=CC[C@H](C)[C@@]23C)O[C@@H]1O
SELFIES: [C][C@H1][C@H1][C@H1][Branch2][Ring1][Ring2][C][C][C@][Branch1][C][O][C][=C][C][C@H1][Branch1][C][C][C@@][Ring1][N][Ring1][Branch2][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C15H24O3/c1-9-5-4-7-15(17)8-6-11-12(14(9,15)3)10(2)13(16)18-11/h4,7,9-13,16-17H,5-6,8H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+/m0/s1
Topological polar surface area: 49.7
XLogP: 2.2
The molecule is a member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent.
IUPAC name: N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILES: CN(C)CCN(Cc1cccs1)c1ccccn1
SELFIES: [C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3
Topological polar surface area: 47.6
XLogP: 2.6
The molecule is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-D-glucosamine units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and an amino trisaccharide.
IUPAC name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][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][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)8(4-34-40(31,32)33)37-20(17)38-16-7(3-22)36-18(30)9(12(16)26)21-6(2)23/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1
Topological polar surface area: 309.0
XLogP: -6.8
The molecule is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in roots of Arabidopsis. It has a role as a plant metabolite. It is a diterpenoid, a tertiary alcohol and a carbobicyclic compound.
IUPAC name: 2-[(1R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol
SMILES: C/C1=C\C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC/C(C)=C/CC1
SELFIES: [C][/C][=C][\C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch2][C][C][/C][Branch1][C][C][=C][/C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-7+,16-11+/t17-,18+,20+/m1/s1
Topological polar surface area: 20.2
XLogP: 4.9
The molecule is a carboxamide obtained by formal condensation of the carboxy group of octanoic acid with the primary amino group of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyrrolidin-1-yl)propan-1-ol. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is a benzodioxine, a N-alkylpyrrolidine, a secondary alcohol and a carboxamide. It is a conjugate base of an eliglustat(1+).
IUPAC name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide
SMILES: CCCCCCCC(O)=N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
SELFIES: [C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
InChI: InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1
Topological polar surface area: 71.0
XLogP: 3.7
The molecule is a europium coordination entity composed of europium(III) coordinated to 4-[4,6-di(1H-indazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline and three 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione units. It has a role as a fluorochrome.
IUPAC name: 4-[4,6-di(indazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
SMILES: CCN(CC)c1ccc(-c2nc(-n3ncc4ccccc43)nc(-n3ncc4ccccc43)n2)cc1.O=C(/C=C(\O)C(F)(F)F)c1cccs1.O=C(/C=C(\O)C(F)(F)F)c1cccs1.O=C(/C=C(\O)C(F)(F)F)c1cccs1.[Eu]
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C].[O][=C][Branch1][=C][/C][=C][Branch1][C][\O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][S][Ring1][Branch1].[O][=C][Branch1][=C][/C][=C][Branch1][C][\O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][S][Ring1][Branch1].[O][=C][Branch1][=C][/C][=C][Branch1][C][\O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][S][Ring1][Branch1].[Eu]
InChI: InChI=1S/C27H24N8.3C8H5F3O2S.Eu/c1-3-33(4-2)22-15-13-19(14-16-22)25-30-26(34-23-11-7-5-9-20(23)17-28-34)32-27(31-25)35-24-12-8-6-10-21(24)18-29-35;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h5-18H,3-4H2,1-2H3;3*1-4,13H;/b;3*7-4-;
Topological polar surface area: 274.0
The molecule is a dTDP-sugar having 2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose as the sugar component. It is a dTDP-sugar and a nitroso compound. It is a conjugate acid of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-).
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-nitrosooxan-2-yl] hydrogen phosphate
SMILES: CO[C@H]1[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[C@]1(C)N=O
SELFIES: [C][O][C@H1][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][C@][Ring2][Ring1][S][Branch1][C][C][N][=O]
InChI: InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1
Topological polar surface area: 229.0
XLogP: -3.1
The molecule is a L-lysine derivative that is L-lysine having a carbamoyl group at the N(6)-position. It is found in individuals with urea cycle disorders. It has a role as a mouse metabolite and a human metabolite. It is a member of ureas, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-homocitrulline zwitterion.
IUPAC name: (2S)-2-amino-6-(carbamoylamino)hexanoic acid
SMILES: N=C(O)NCCCC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.9
The molecule is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.
IUPAC name: (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid
SMILES: C/C=C(\C)C(=O)O[C@@H]1C[C@@H](O)[C@H](O[C@H](C)CCCC/C=C/C(=O)O)O[C@H]1C
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@H1][Branch1][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@H1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C20H32O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,9,11,14-17,20-21H,6-8,10,12H2,1-4H3,(H,22,23)/b11-9+,13-5+/t14-,15+,16-,17-,20-/m1/s1
Topological polar surface area: 102.0
XLogP: 3.2
The molecule is a trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has a role as a biological pigment, a histological dye and a plant metabolite.
IUPAC name: 1,2,4-trihydroxyanthracene-9,10-dione
SMILES: O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][C]
InChI: InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
Topological polar surface area: 94.8
XLogP: 2.9
The molecule is an oxo monocarboxylic acid that is (+)-7-isojasmonic acid in which one of the hydrogens of the side-chain methyl group is replaced by a hydroxy group. It has a role as a member of jasmonates and a plant metabolite. It is a member of cyclopentanones, a primary alcohol, an oxo monocarboxylic acid and a homoallylic alcohol. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a tuberonate.
IUPAC name: 2-[(1R,2S)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid
SMILES: O=C(O)C[C@H]1CCC(=O)[C@H]1C/C=C\CCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][C][/C][=C][\C][C][O]
InChI: InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10+/m1/s1
Topological polar surface area: 74.6
XLogP: 0.4
The molecule is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also octadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate.
IUPAC name: [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCCC
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][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1
Topological polar surface area: 125.0
XLogP: 15.0
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and (2,4-dihydroxy-6-methylphenyl)-2-oxoethyl groups respectively. It has a role as a metabolite. It is a polyketide, a member of resorcinols and a member of 2-pyranones. It derives from a 2H-pyran-2-one.
IUPAC name: 6-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-4-hydroxypyran-2-one
SMILES: Cc1cc(O)cc(O)c1C(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C14H12O6/c1-7-2-8(15)4-11(17)14(7)12(18)6-10-3-9(16)5-13(19)20-10/h2-5,15-17H,6H2,1H3
Topological polar surface area: 104.0
XLogP: 1.6
The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-).
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=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@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39H,3-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b20-18-/t38-,39+/m1/s1
Topological polar surface area: 172.0
XLogP: 11.1
The molecule is the (S)-enantiomer of dihydroorotic acid that is an intermediate in the metabolism of pyridine. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (S)-dihydroorotate. It is an enantiomer of a (R)-dihydroorotic acid.
IUPAC name: (4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid
SMILES: O=C(O)[C@@H]1CC(O)=NC(O)=N1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2]
InChI: InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
Topological polar surface area: 95.5
XLogP: -1.5
The molecule is 1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group. It has a role as a calcium channel agonist. It is a member of pyrroles and a carboxylic ester.
IUPAC name: methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILES: COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3
Topological polar surface area: 59.2
XLogP: 4.6