introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,10E,14Z,17Z-icosapentaenoic acid bearing an additional 12-hydroxy substituent. It has a role as a mouse metabolite. It is a conjugate acid of a 12-HEPE(1-).
IUPAC name: (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+
Topological polar surface area: 60.4
XLogP: 5.1
The molecule is a vitamin D that is 19-norcalcitriol carring an additional 3-hydroxypropyl substituent at position 2. A synthetic analogue of vitamin D, it exhibits anticancer properties. It has a role as an antineoplastic agent and an angiogenesis modulating agent. It is a tetrol, an olefinic compound, a vitamin D and a seco-cholestane.
IUPAC name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(CCCO)[C@H](O)C3)CCC[C@]12C
SELFIES: [C][C@H1][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@H1][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][C@@H1][Branch1][C][O][C][Branch1][Branch1][C][C][C][O][C@H1][Branch1][C][O][C][Ring1][N][C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C29H50O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h11-12,20,23-27,30-33H,5-10,13-19H2,1-4H3/b21-11?,22-12+/t20-,23?,24-,25+,26-,27-,29-/m1/s1
Topological polar surface area: 80.9
XLogP: 5.1
The molecule is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 1,1-dimethylallyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.
IUPAC name: (3S,8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1N=C(O)[C@@H]2CCCN2C1=O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/t16-,17-/m0/s1
Topological polar surface area: 65.2
XLogP: 3.5
The molecule is an optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position. It has a role as a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid, a tertiary amine and an aromatic ketone.
IUPAC name: 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
SMILES: CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
SELFIES: [C][N][C@@H1][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C@H1][Ring1][#C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
Topological polar surface area: 40.5
XLogP: 3.8
The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-tridec-2-enoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
IUPAC name: (E,12R)-12-hydroxytridec-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCC/C=C/C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h9,11-12,14H,2-8,10H2,1H3,(H,15,16)/b11-9+/t12-/m1/s1
Topological polar surface area: 57.5
XLogP: 3.7
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapic. It is a conjugate base of a (R)-imazapic. It is an enantiomer of a (S)-imazapic(1-).
IUPAC name: 5-methyl-2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylate
SMILES: Cc1cnc(C2=NC(=O)[C@@](C)(C(C)C)N2)c(C(=O)[O-])c1
SELFIES: [C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)/p-1/t14-/m1/s1
Topological polar surface area: 94.5
XLogP: 2.2
The molecule is an acetate ester and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a 17-O-acetylajmalinium.
IUPAC name: [(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5OC(C)=O)N3[C@@H]1O
SELFIES: [C][C][C@H1][C@@H1][C][C@H1][C@@H1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][#Branch2][C][C@@H1][Branch1][=N][C][Ring1][S][C@H1][Ring1][Branch1][O][C][Branch1][C][C][=O][N][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1
Topological polar surface area: 53.0
XLogP: 2.4
The molecule is a 3-hydroxyoctadecanoic acid in which the chiral centre has S configuration. It is an enantiomer of a (R)-3-hydroxyoctadecanoic acid.
IUPAC name: (3S)-3-hydroxyoctadecanoic acid
SMILES: CCCCCCCCCCCCCCC[C@H](O)CC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1
Topological polar surface area: 57.5
XLogP: 6.9
The molecule is a 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol (seminolipid) in which the alkyl and acyl substituents at O-1 and O-2 respectively are pentyl and icosanoyl.
IUPAC name: [(2R)-1-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentoxypropan-2-yl] icosanoate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Branch2][C][O][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C34H66O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(36)44-28(26-42-24-22-6-4-2)27-43-34-32(38)33(46-47(39,40)41)31(37)29(25-35)45-34/h28-29,31-35,37-38H,3-27H2,1-2H3,(H,39,40,41)/t28-,29-,31+,32-,33+,34-/m1/s1
Topological polar surface area: 187.0
XLogP: 8.7
The molecule is a substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. It has a role as an antibacterial drug. It is a sulfonamide antibiotic, a substituted aniline and a member of pyrimidines.
IUPAC name: 4-amino-N-(5-methylpyrimidin-2-yl)benzenesulfonamide
SMILES: Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
SELFIES: [C][C][=C][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=C][Ring1][P]
InChI: InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
Topological polar surface area: 106.0
XLogP: 0.3
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-beta-L-evernitrose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernitrose.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl] 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)[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-1][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O-1][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C][C@][Ring2][Ring1][S][Branch1][C][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1
Topological polar surface area: 251.0
XLogP: -2.8
The molecule is dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups. It is a L-alpha-amino acid anion and an alkanesulfinate. It is a conjugate base of a 3-sulfino-L-alanine(1-).
IUPAC name: (2R)-2-amino-3-sulfinatopropanoate
SMILES: N[C@@H](CS(=O)[O-])C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][#Branch1][C][S][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-2/t2-/m0/s1
Topological polar surface area: 126.0
XLogP: -4.1
The molecule is a long-chain fatty acid anion that is the conjugate base of 9-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a conjugate base of a 9-PAHSA.
IUPAC name: 9-hexadecanoyloxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C34H66O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1
Topological polar surface area: 66.4
XLogP: 14.9
The molecule is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 20-oxo group has been reduced to a hydroxy group. It is a metabolite of cortisol identified in the urine of horses and humans, and its urinary excretion is increased in obesity. It has a role as a human urinary metabolite and a mammalian metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid, an 11beta-hydroxy steroid and a 17alpha-hydroxy-C21-steroid. It derives from a cortisol.
IUPAC name: (8S,9S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](O)CO
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1
Topological polar surface area: 98.0
XLogP: 0.8
The molecule is conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group. It is a conjugate base of a 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one.
IUPAC name: (Z)-2-hydroxy-5-methylsulfanyl-3-oxopent-1-en-1-olate
SMILES: CSCCC(=O)/C(O)=C/[O-]
SELFIES: [C][S][C][C][C][=Branch1][C][=O][/C][Branch1][C][O][=C][/O-1]
InChI: InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/p-1/b6-4-
Topological polar surface area: 85.7
XLogP: 0.9
The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid.
IUPAC name: 4-[[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino]butanoate
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC([O-])=NCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O-1][=N][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C24H39NO5/c1-2-3-13-17-22(30-29)18-14-11-9-7-5-4-6-8-10-12-15-19-23(26)25-21-16-20-24(27)28/h4-5,8-11,14,18,22,29H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/p-1/b5-4-,10-8-,11-9-,18-14+/t22-/m0/s1
Topological polar surface area: 98.7
XLogP: 5.4
The molecule is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of (15Z)-tetracosenoic acid. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a (15Z)-tetracosenoic acid.
IUPAC name: 2,3-dihydroxypropyl (Z)-tetracos-15-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(O)CO
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][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h9-10,26,28-29H,2-8,11-25H2,1H3/b10-9-
Topological polar surface area: 66.8
XLogP: 9.7
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a decanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a decanoic acid.
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]decanamide
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)CCCCCCCCC
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]
InChI: InChI=1S/C34H67NO9/c1-3-5-7-9-11-12-13-14-15-17-18-20-22-27(37)30(39)26(35-29(38)23-21-19-16-10-8-6-4-2)25-43-34-33(42)32(41)31(40)28(24-36)44-34/h26-28,30-34,36-37,39-42H,3-25H2,1-2H3,(H,35,38)/t26-,27+,28+,30-,31-,32-,33+,34-/m0/s1
Topological polar surface area: 169.0
XLogP: 7.4
The molecule is a monosaccharide derivative that consists of multifidol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a cyclooxygenase 1 inhibitor. It is a butanone, a monosaccharide derivative, a member of resorcinols and a beta-D-glucoside. It derives from a multifidol.
IUPAC name: (2S)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylbutan-1-one
SMILES: CC[C@H](C)C(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][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]
InChI: InChI=1S/C17H24O9/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7-,11+,14+,15-,16+,17+/m0/s1
Topological polar surface area: 157.0
XLogP: 0.7
The molecule is a glycosylglucose derivative that consists of beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES: O=S(=O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O14S/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
Topological polar surface area: 241.0
XLogP: -5.7
The molecule is the monocarboxylic acid anion formed by deprotonating carumonam at the carboxyl proton. It is a conjugate base of a carumonam.
IUPAC name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate
SMILES: N=C(O)OC[C@@H]1[C@H](N=C(O)/C(=N\OCC(=O)[O-])c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O
SELFIES: [N][=C][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][O][N][=C][Branch1][C][O][/C][=Branch1][=Branch2][=N][\O][C][C][=Branch1][C][=O][O-1][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/p-1/b17-7-/t5-,8+/m1/s1
Topological polar surface area: 293.0
XLogP: -0.7
The molecule is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-lactose.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.9
The molecule is an L-alpha-amino acid zwitterion formed from hercynylselenocysteine by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylselenocysteine.
IUPAC name: (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]selanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
SMILES: C[N+](C)(C)[C@@H](Cc1cnc([Se]C[C@H](N)C(=O)O)[nH]1)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][N][=C][Branch1][N][Se][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H20N4O4Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-/m0/s1
Topological polar surface area: 137.0
The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has a role as a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a tirucallane triterpenoid and a 3-oxo-Delta(5)-steroid.
IUPAC name: (1R,8R,9S,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C@@H1][C][C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h13,19-23,26,32H,9-12,14-18H2,1-8H3/t20-,21-,22+,23-,26+,28-,29+,30+/m0/s1
Topological polar surface area: 37.3
XLogP: 8.5
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-amino-L-phenylalanine; major species at pH 7.3. It is a tautomer of a 4-amino-L-phenylalanine.
IUPAC name: (2S)-3-(4-aminophenyl)-2-azaniumylpropanoate
SMILES: Nc1ccc(C[C@H](N)C(=O)O)cc1
SELFIES: [N][C][=C][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][Ring1][N]
InChI: InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1
Topological polar surface area: 93.8
XLogP: -1.6
The molecule is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 4-aminobenzenesulfonic acid.
IUPAC name: 4-aminobenzenesulfonate
SMILES: Nc1ccc(S(=O)(=O)[O-])cc1
SELFIES: [N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1
Topological polar surface area: 91.6
XLogP: -0.7
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-2-(heptadecanoylamino)-3,4-dihydroxy-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C39H81N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-38(43)40-36(34-48-49(45,46)47-33-32-41(4,5)6)39(44)37(42)30-27-24-21-19-18-20-23-26-29-35(2)3/h35-37,39,42,44H,7-34H2,1-6H3,(H-,40,43,45,46)/t36-,37+,39-/m0/s1
Topological polar surface area: 128.0
XLogP: 11.3
The molecule is an oligopeptide comprising five D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
IUPAC name: (2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch2][=Branch1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H37N5O16/c26-11(21(37)38)1-6-16(31)27-12(22(39)40)2-7-17(32)28-13(23(41)42)3-8-18(33)29-14(24(43)44)4-9-19(34)30-15(25(45)46)5-10-20(35)36/h11-15H,1-10,26H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t11-,12-,13-,14-,15-/m1/s1
Topological polar surface area: 366.0
XLogP: -6.6