introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a methionine sulfoximine in which the amino group has S-stereochemistry. It has a role as an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a methionine sulfoximine, a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-methionine sulfoximine zwitterion.
IUPAC name: (2S)-2-amino-4-(methylsulfonimidoyl)butanoic acid
SMILES: CS(=N)(=O)CC[C@H](N)C(=O)O
SELFIES: [C][S][=Branch1][C][=N][=Branch1][C][=O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
Topological polar surface area: 113.0
XLogP: -1.8
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds.
IUPAC name: N-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C20H35NO15/c1-5-10(24)13(27)15(29)19(33-5)32-4-8-11(25)14(28)16(30)20(35-8)36-17-7(3-22)34-18(31)9(12(17)26)21-6(2)23/h5,7-20,22,24-31H,3-4H2,1-2H3,(H,21,23)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19+,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -6.4
The molecule is a member of the class of pyrrolidines in which the only substituent is a methoxymethyl group at position 2 (the S-enantiomer0. It is a member of pyrrolidines and an ether.
IUPAC name: (2S)-2-(methoxymethyl)pyrrolidine
SMILES: COC[C@@H]1CCCN1
SELFIES: [C][O][C][C@@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C6H13NO/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3/t6-/m0/s1
Topological polar surface area: 21.3
XLogP: 0.2
The molecule is a member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenols. It derives from a salicylaldehyde.
IUPAC name: 2-hydroxy-5-methoxybenzaldehyde
SMILES: COc1ccc(O)c(C=O)c1
SELFIES: [C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3
Topological polar surface area: 46.5
XLogP: 1.8
The molecule is a N-arylpiperazine, a N-alkylpiperazine, a member of triazoles, a member of monochlorobenzenes and an aromatic ether. It has a role as an antidepressant, a serotonergic antagonist, a serotonin uptake inhibitor, an alpha-adrenergic antagonist and an analgesic.
IUPAC name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILES: CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
SELFIES: [C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
Topological polar surface area: 51.6
XLogP: 4.3
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-methoxyphenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCc1ccc(OC)cc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C42H75NO10/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-35(45)38(47)34(31-52-42-41(50)40(49)39(48)36(30-44)53-42)43-37(46)25-22-19-16-13-12-14-17-20-23-32-26-28-33(51-2)29-27-32/h26-29,34-36,38-42,44-45,47-50H,3-25,30-31H2,1-2H3,(H,43,46)/t34-,35+,36+,38-,39-,40-,41+,42-/m0/s1
Topological polar surface area: 178.0
XLogP: 9.3
The molecule is a guanidine that consists of agmatine having a 3-aminopropyl group attached to the N-1 position. It derives from an agmatine. It is a conjugate base of a N(1)-aminopropylagmatine(3+).
IUPAC name: 2-[4-(3-aminopropylamino)butyl]guanidine
SMILES: N=C(N)NCCCCNCCCN
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][N][C][C][C][N]
InChI: InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)
Topological polar surface area: 102.0
XLogP: -1.6
The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydodecanoyl-CoA; major species at pH 7.3. It derives from a lauroyl-CoA(4-). It is a conjugate base of a 2-hydroxydodecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxydodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCC(O)C(=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-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][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]
InChI: InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-21(41)32(46)62-16-15-35-23(42)13-14-36-30(45)27(44)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-26(57-59(47,48)49)25(43)31(56-22)40-20-39-24-28(34)37-19-38-29(24)40/h19-22,25-27,31,41,43-44H,4-18H2,1-3H3,(H,35,42)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21?,22-,25-,26-,27+,31-/m1/s1
Topological polar surface area: 421.0
XLogP: -1.5
The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the ortho-phenolic groups of demethylsulochrin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a demethylsulochrin(1-).
IUPAC name: 2-(2-carboxy-4-hydroxy-6-methoxybenzoyl)-5-methylbenzene-1,3-diolate
SMILES: COc1cc([O-])cc(C(=O)O)c1C(=O)c1c([O-])cc(C)cc1O
SELFIES: [C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-2
Topological polar surface area: 130.0
XLogP: 3.4
The molecule is an apo carotenoid sesquiterpenoid that consists of a cylohexene ring substituted by methyl groups at positions 2, 6 and 6 and a (1E)-1-(formyloxy)-2-methylbut-1-en-4-yl group at position 2. It has a role as an animal metabolite and a luciferin. It is an apo carotenoid sesquiterpenoid and a formate ester.
IUPAC name: [(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate
SMILES: CC1=C(CC/C(C)=C/OC=O)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch1][O][C][C][/C][Branch1][C][C][=C][/O][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S]
InChI: InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+
Topological polar surface area: 26.3
XLogP: 4.2
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid with methanol. It is a methyl ester and an imidazolone. It derives from a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid.
IUPAC name: methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate
SMILES: COC(=O)c1cc(C)ccc1C1=NC(=O)C(C)(C(C)C)N1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2]
InChI: InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)
Topological polar surface area: 67.8
XLogP: 2.6
The molecule is a limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a trichagmalin F, a 2-hydroxyisobutyric acid and a tiglic acid.
IUPAC name: [(1S,2S,5R,6R,9R,12S,13S,14S,15S,17R,18S)-12-acetyloxy-6-(furan-3-yl)-13,17-dihydroxy-9-(2-hydroxy-2-methylpropanoyl)oxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13O)[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@@][Branch1][C][C][C][C@@][Branch1][C][O][C@][Branch1][C][C][Branch2][Branch1][#C][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Ring2][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch1][Ring1][P][O][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][#Branch1][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring2][Ring2][#Branch1][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C38H48O14/c1-10-18(2)29(41)52-31-35(7)17-37(45)36(8,22(35)15-23(40)47-9)21-11-13-34(6)25(24(21)28(38(31,37)46)49-19(3)39)26(50-32(43)33(4,5)44)30(42)51-27(34)20-12-14-48-16-20/h10,12,14,16,21-22,26-28,31,44-46H,11,13,15,17H2,1-9H3/b18-10+/t21-,22-,26+,27-,28-,31-,34+,35-,36+,37+,38+/m0/s1
Topological polar surface area: 205.0
XLogP: 2.0
The molecule is a hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate.
IUPAC name: (8Z,11Z,14Z)-10-hydroperoxyicosa-8,11,14-trienoic acid
SMILES: CCCCC/C=C\C/C=C\C(/C=C\CCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][Branch1][=C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-6-7-10-13-16-19(24-23)17-14-11-8-9-12-15-18-20(21)22/h6-7,13-14,16-17,19,23H,2-5,8-12,15,18H2,1H3,(H,21,22)/b7-6-,16-13-,17-14-
Topological polar surface area: 66.8
XLogP: 5.9
The molecule is a tripeptide composed of L-leucine L-alanine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-alanine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]butanedioic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H23N3O6/c1-6(2)4-8(14)12(20)15-7(3)11(19)16-9(13(21)22)5-10(17)18/h6-9H,4-5,14H2,1-3H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/t7-,8-,9-/m0/s1
Topological polar surface area: 159.0
XLogP: -4.2
The molecule is a member of the class of quinoline N-oxides that is 4-hydroxy-2-methyl-3-oxo-3,4-dihydroquinoline-1-oxide carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, an olefinic compound, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
IUPAC name: 4-hydroxy-2-methyl-1-oxido-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]quinolin-1-ium-3-one
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(O)C(=O)C(C)=[N+]([O-])c2ccccc21
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
InChI: InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)22-14-6-7-15-23(22)26(29)21(5)24(25)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
Topological polar surface area: 66.0
XLogP: 4.6
The molecule is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has a role as a human metabolite and a mouse metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic primary alcohol. It derives from a cytosine.
IUPAC name: 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one
SMILES: N=c1[nH]c(O)ncc1CO
SELFIES: [N][=C][NH1][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][O]
InChI: InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)
Topological polar surface area: 87.7
XLogP: -1.5
The molecule is a pentacyclic triterpenoid that is olean-13(18)-en-28-oic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]2CC[C@]13C
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch1][#Branch1][=C][Ring1][#Branch2][C][Ring1][#C][C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1
Topological polar surface area: 77.8
XLogP: 6.2
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxypropanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxypropanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-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)CCO
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-1][O-1][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][O]
InChI: InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 421.0
XLogP: -6.7
The molecule is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position. It is an apo carotenoid and an enal.
IUPAC name: (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaenal
SMILES: CC1=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)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][S]
InChI: InChI=1S/C32H42O/c1-26(16-10-18-28(3)20-13-25-33)14-8-9-15-27(2)17-11-19-29(4)22-23-31-30(5)21-12-24-32(31,6)7/h8-11,13-20,22-23,25H,12,21,24H2,1-7H3/b9-8+,16-10+,17-11+,20-13+,23-22+,26-14+,27-15+,28-18+,29-19+
Topological polar surface area: 17.1
XLogP: 10.3
The molecule is a doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermidine.
IUPAC name: 3-acetamidopropyl(4-azaniumylbutyl)azanium
SMILES: CC(O)=NCCC[NH2+]CCCC[NH3+]
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][NH2+1][C][C][C][C][NH3+1]
InChI: InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2
Topological polar surface area: 73.4
XLogP: -0.8
The molecule is a 38-membered ring lactone containing seven (E)-double bonds between positions 22 and 35 and substituted by hydroxy groups at positions 9, 11, 13, 17 and 19, oxo groups at positions 3, 7 and 15, a carboxy group at position 18, a 3-amino-3,6-dideoxymannopyranosyloxy group at position 21, a methyl group at position 36 and a 7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl group at position 37. It is the major component of candicidin, a mixture of antifungal heptaene macrolides obtained from a strain of Streptomyces griseus. It has a role as a bacterial metabolite and an antifungal drug. It is a macrolide antibiotic and a polyene antibiotic.
IUPAC name: (23E,25E,27E,29E,31E,33E,35E)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
SMILES: CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1
SELFIES: [C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][Branch2][Ring1][Ring2][O][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Ring1][=Branch2][O][C][C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Ring2][Branch1][=N][C][Branch1][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1
Topological polar surface area: 364.0
XLogP: 1.8
The molecule is a 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite and a bacterial metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)lactate.
IUPAC name: 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
SMILES: O=C(O)C(O)Cc1ccc(O)cc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
Topological polar surface area: 77.8
XLogP: 0.3
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyhexanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxyhexanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCC[C@H](O)CC(=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-]
SELFIES: [C][C][C][C@H1][Branch1][C][O][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]
InChI: InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16+,20+,21+,22-,26+/m0/s1
Topological polar surface area: 421.0
XLogP: -5.4
The molecule is a pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a pyridinecarboxamide, a nitrile and an organofluorine compound. It derives from a nicotinamide.
IUPAC name: N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILES: N#CCN=C(O)c1cnccc1C(F)(F)F
SELFIES: [N][#C][C][N][=C][Branch1][C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
Topological polar surface area: 65.8
XLogP: 0.8
The molecule is a butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.
IUPAC name: 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl methanesulfonate
SMILES: CC(OS(C)(=O)=O)C1CC(C)(C)OC1=O
SELFIES: [C][C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C9H16O5S/c1-6(14-15(4,11)12)7-5-9(2,3)13-8(7)10/h6-7H,5H2,1-4H3
Topological polar surface area: 78.0
XLogP: 0.7