introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis. It has a role as a chiral reagent and a human metabolite. It is a conjugate acid of a (S)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyric acid.
IUPAC name: (2S)-2-hydroxy-3-methylbutanoic acid
SMILES: CC(C)[C@H](O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
Topological polar surface area: 57.5
XLogP: 0.5
The molecule is an aldehyde hydrate resulting from the addition of water to the aldehyde group of abietal. It derives from a hydride of an abieta-7,13-diene.
IUPAC name: [(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanediol
SMILES: CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)O)[C@H]2CC1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][C@@H1][C@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][Branch1][C][O][O][C@H1][Ring1][#C][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17+,19+,20+/m0/s1
Topological polar surface area: 40.5
XLogP: 4.3
The molecule is a pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. It derives from a cytosine.
IUPAC name: 6-(methylamino)-1H-pyrimidin-2-one
SMILES: CN=c1ccnc(O)[nH]1
SELFIES: [C][N][=C][C][=C][N][=C][Branch1][C][O][NH1][Ring1][#Branch1]
InChI: InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)
Topological polar surface area: 53.5
XLogP: -1.6
The molecule is an L-methionine derivative that is L-methionine in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a nutraceutical. It is a N-acetyl-L-amino acid, a L-methionine derivative and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-L-methionine(1-). It is an enantiomer of a N-acetyl-D-methionine.
IUPAC name: (2S)-2-acetamido-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@H](N=C(C)O)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
Topological polar surface area: 91.7
XLogP: 0.1
The molecule is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucoside. It is a glycoside and a glycosylgalactose. It derives from an alpha-D-galactose and an alpha-L-fucose.
IUPAC name: (2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@H1][Branch1][C][O][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]
InChI: InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9+,10-,11-,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -4.2
The molecule is a cyclic carotene obtained by the cyclisation of lycopene. It has a role as a plant metabolite and a fungal metabolite. It is a cyclic carotene and a carotenoid beta-end group.
IUPAC name: 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethylcyclohexene
SMILES: CC(C)=CCC/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/C1=C(C)CCCC1(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
Topological polar surface area: 0.0
XLogP: 14.5
The molecule is a D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 6 has been substituted by a methyl group. It derives from an aldehydo-D-glucose.
IUPAC name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-methoxyhexanal
SMILES: COC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
SELFIES: [C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=O]
InChI: InChI=1S/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7+/m0/s1
Topological polar surface area: 107.0
XLogP: -2.9
The molecule is an L-lysine derivative that is the aldimine obtained via formal condensation of the side-chain amino group of L-lysine with the carbonyl group of pyridoxal phosphate. It is a L-lysine derivative, an organic phosphate, an aldimine, a member of methylpyridines and a monohydroxypyridine. It derives from a pyridoxal.
IUPAC name: (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
SMILES: Cc1ncc(COP(=O)(O)O)c(C=NCCCC[C@H](N)C(=O)O)c1O
SELFIES: [C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][S][C][=N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1
Topological polar surface area: 176.0
XLogP: -4.0
The molecule is a limonoid that is salannin in which the furanyl group at position 17 is replaced by an oxo group. Isolated from Azadirachta indica, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent. It is a limonoid, an organic heteropentacyclic compound, an acetate ester, a cyclic terpene ketone, an enone and a methyl ester. It derives from a tiglic acid and a salannin.
IUPAC name: [(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Branch1][C][C][C][O][C@H1][C@H1][O][C@@H1][C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][#Branch1][C@@][Ring1][#Branch2][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C30H40O9/c1-9-14(2)27(34)39-21-12-20(37-16(4)31)28(5)13-36-24-25(28)29(21,6)19(11-22(33)35-8)30(7)23-15(3)17(32)10-18(23)38-26(24)30/h9,18-21,24-26H,10-13H2,1-8H3/b14-9+/t18-,19-,20-,21+,24-,25+,26-,28-,29+,30-/m1/s1
Topological polar surface area: 114.0
XLogP: 2.7
The molecule is a class I yanuthone that is 7-deacetoxyyanuthone A in which the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a secondary alcohol and a primary alcohol. It derives from a 7-deacetoxyyanuthone A.
IUPAC name: (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C@@][O][C@@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][Branch1][Ring1][C][O][=C][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C22H32O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-22-19(24)13-18(14-23)20(25)21(22)26-22/h7,9,11,13,20-21,23,25H,5-6,8,10,12,14H2,1-4H3/b16-9+,17-11+/t20-,21-,22+/m1/s1
Topological polar surface area: 70.1
XLogP: 4.0
The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of glycylsarcosine. Major microspecies at pH 7.3. It is a tautomer of a glycylsarcosine.
IUPAC name: 2-[(2-azaniumylacetyl)-methylamino]acetate
SMILES: CN(CC(=O)O)C(=O)CN
SELFIES: [C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][N]
InChI: InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)
Topological polar surface area: 88.1
XLogP: -3.2
The molecule is a diterpenoid that is 1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a hydroxymethyl group at position 4 and methyl groups at positions 4 and 8 respectively. Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a primary alcohol, a diterpenoid and a member of p-quinones.
IUPAC name: 4-(hydroxymethyl)-4,8-dimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
SMILES: Cc1coc2c1C(=O)c1ccc3c(c1C2=O)CCCC3(C)CO
SELFIES: [C][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][C][C][Ring1][=Branch2][Branch1][C][C][C][O]
InChI: InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3
Topological polar surface area: 67.5
XLogP: 3.5
The molecule is the isomer of 7,8-diaminononanoic acid having (R)- and (S)- configurations at C-7 and C-8, respectively; an intermediate in the biosynthetic pathway of biotin. As biotin is made exclusively in plants and microorganisms, both the chemical structure and biosynthetic enzymes of DAPA are targets for the development of herbicides and antimicrobial drugs. It is a conjugate acid of a (7R,8S)-7,8-diammoniononanoate.
IUPAC name: (7R,8S)-7,8-diaminononanoic acid
SMILES: C[C@H](N)[C@H](N)CCCCCC(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C@H1][Branch1][C][N][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1
Topological polar surface area: 89.3
XLogP: -2.3
The molecule is an aromatic ketone that is imidazole which is substituted by a 1H-indole-3-carbonyl group and a 6-bromo-1H-indol-3-yl group at positions 2 and 4, respectively. Isolated from the Mediterranean shallow-water sponge, Topsentia genetrix. It is a potent inhibitor of MRSA pyruvate kinase and exhibits antibacterial properties. It has a role as an antibacterial agent, a marine metabolite and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of imidazoles, a bromoindole, an aromatic ketone and an indole alkaloid.
IUPAC name: [5-(6-bromo-1H-indol-3-yl)-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone
SMILES: O=C(c1nc(-c2c[nH]c3cc(Br)ccc23)c[nH]1)c1c[nH]c2ccccc12
SELFIES: [O][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][=C][NH1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=C][NH1][Ring1][#C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C20H13BrN4O/c21-11-5-6-13-14(8-23-17(13)7-11)18-10-24-20(25-18)19(26)15-9-22-16-4-2-1-3-12(15)16/h1-10,22-23H,(H,24,25)
Topological polar surface area: 77.3
XLogP: 4.3
The molecule is an amino disaccharide composed of N-acetylneuraminic acid and N-acetyl-alpha-D-galactosamine residues linked (2->6). It has a role as an epitope. It is an amino disaccharide and a galactosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO[C@@]2(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch2][C][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C19H32N2O14/c1-6(23)20-11-8(25)3-19(18(31)32,35-16(11)13(27)9(26)4-22)33-5-10-14(28)15(29)12(17(30)34-10)21-7(2)24/h8-17,22,25-30H,3-5H2,1-2H3,(H,20,23)(H,21,24)(H,31,32)/t8-,9+,10+,11+,12+,13+,14-,15+,16+,17-,19-/m0/s1
Topological polar surface area: 265.0
XLogP: -5.6
The molecule is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxyoctacosanoate. It is a conjugate base of a (R)-2-hydroxyoctacosanoic acid.
IUPAC name: (2R)-2-hydroxyoctacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](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@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C28H56O3/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/h27,29H,2-26H2,1H3,(H,30,31)/p-1/t27-/m1/s1
Topological polar surface area: 60.4
XLogP: 13.5
The molecule is a trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][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][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is a racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nootropic agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It contains a (R)-donepezil and a (S)-donepezil. It is a conjugate base of a donepezil (1+).
IUPAC name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
Topological polar surface area: 38.8
XLogP: 4.3
The molecule is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has a role as a marine metabolite, an IP3 receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, a macrocycle, an oxacycle, an organonitrogen heterocyclic compound, a tertiary amino compound and an alkaloid.
IUPAC name: (1R,8R,10S,15S,22R,29S)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane
SMILES: C1CCC[C@H]2CCCN3CC[C@@H](CCCCCC[C@@H]4CCCN5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23
SELFIES: [C][C][C][C][C@H1][C][C][C][N][C][C][C@@H1][Branch2][Ring1][N][C][C][C][C][C][C][C@@H1][C][C][C][N][C][C][C@@H1][Branch1][=Branch1][C][C][Ring2][Ring1][N][O][C@@H1][Ring1][N][Ring1][Branch2][O][C@@H1][Ring2][Ring1][N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25-,26-,27+,28+/m1/s1
Topological polar surface area: 24.9
XLogP: 7.4
The molecule is a carbobicylic compound that is 1,2,3,4,5,6-hexahydronaphthalene which is carrying a (6S)-2-methylhept-2-en-6-yl group at position 1 and methyl groups at positions 4R and 7. It is a carbobicyclic compound, a diterpene and an olefinic compound.
IUPAC name: (1S,4R)-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6-hexahydronaphthalene
SMILES: CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H](C)C2=C1C=C(C)CC2
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-17,19H,6,8-12H2,1-5H3/t16-,17-,19+/m1/s1
Topological polar surface area: 0.0
XLogP: 6.0
The molecule is dianion of UDP-N-acetyl-alpha-D-glucosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-N-acetyl-alpha-D-glucosamine.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][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][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
Topological polar surface area: 306.0
XLogP: -6.5
The molecule is an indolyl carbohydrate that is the alpha-D-mannoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively It has a role as a chromogenic compound. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-mannoside. It derives from an indoxyl.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1
Topological polar surface area: 115.0
XLogP: 1.2
The molecule is a tetrasaccharide consisting of alpha-D-abequose, alpha-D-mannose, alpha-L-rhamnose and alpha-D-galactose residues linked sequentially (1->3), (1->4) and (1->3); epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.
IUPAC name: (2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@H](O)C[C@H]2O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(36-6)41-20-13(30)11(5-26)39-24(17(20)34)40-18-7(2)37-23(15(32)14(18)31)42-19-12(29)10(4-25)38-21(35)16(19)33/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17+,18+,19+,20+,21+,22-,23+,24-/m1/s1
Topological polar surface area: 287.0
XLogP: -5.4
The molecule is a 1,3-thiazolium cation that is the cationic form of oxythiamine pyrophosphate It is a 1,3-thiazolium cation and a thiamine phosphate.
IUPAC name: 2-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(O)n1
SELFIES: [C][C][=N][C][=C][Branch2][Ring1][S][C][N+1][=C][S][C][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][S][C][C][Branch1][C][O][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1
Topological polar surface area: 187.0
XLogP: -2.1
The molecule is an organic anion that is the conjugate base of dolutegravir, obtained by deptotonation of the 7-hydroxy group. It is a conjugate base of a dolutegravir.
IUPAC name: (3S,7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate
SMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(O)=NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12
SELFIES: [C][C@@H1][C][C][O][C@H1][C][N][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/p-1/t10-,15+/m1/s1
Topological polar surface area: 102.0
XLogP: 2.5
The molecule is an omega-hydroxy fatty acid that is trans-2-hexadecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hexadec-2-enoic acid.
IUPAC name: (E)-16-hydroxyhexadec-2-enoic acid
SMILES: O=C(O)/C=C/CCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14,17H,1-11,13,15H2,(H,18,19)/b14-12+
Topological polar surface area: 57.5
XLogP: 5.4
The molecule is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate. It is a conjugate acid of a 5-methyldeoxycytidine 5'-diphosphate(3-).
IUPAC name: [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(O)nc1=N
SELFIES: [C][C][=C][N][Branch2][Ring1][S][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][S][C][Branch1][C][O][=N][C][Ring2][Ring1][#Branch1][=N]
InChI: InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
Topological polar surface area: 201.0
XLogP: -4.0