introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the conjugate base of 2-hydroxypenta-2,4-dienoic acid. It derives from a penta-2,4-dienoate. It is a conjugate base of a 2-hydroxypenta-2,4-dienoic acid. It is a tautomer of a 2-oxopent-4-enoate.
IUPAC name: (2Z)-1-hydroxy-1-oxopenta-2,4-dien-2-olate
SMILES: C=C/C=C(\[O-])C(=O)O
SELFIES: [C][=C][/C][=C][Branch1][C][\O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3-
Topological polar surface area: 60.4
XLogP: 1.5
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of a (-)-vincadifformine. It is an enantiomer of a (+)-vincadifformine(1+).
IUPAC name: methyl (1R,12S,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: CC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)[NH2+]c1ccccc14)[C@@H]32
SELFIES: [C][C][C@][C][C][C][N][C][C][C@][Branch2][Ring1][O][C][=Branch1][=N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1
Topological polar surface area: 42.8
XLogP: 3.5
The molecule is a purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used as a medication to treat HIV/AIDS. It has a role as an antimetabolite, a HIV-1 reverse transcriptase inhibitor, an antiviral drug and an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor.
IUPAC name: 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES: OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1
SELFIES: [O][C][C@@H1][C][C][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][Ring1][#C]
InChI: InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
Topological polar surface area: 88.7
XLogP: -1.2
The molecule is a muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid.
IUPAC name: (3E,5Z)-6-hydroxy-5-methyl-2-oxohexa-3,5-dienoic acid
SMILES: CC(=C/O)/C=C/C(=O)C(=O)O
SELFIES: [C][C][=Branch1][Ring1][=C][/O][/C][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,8H,1H3,(H,10,11)/b3-2+,5-4-
Topological polar surface area: 74.6
XLogP: 0.8
The molecule is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a chol-4-en-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate.
IUPAC name: (4R)-4-[(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Topological polar surface area: 94.8
XLogP: 2.9
The molecule is a branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)57-26-13(33-8(2)38)29(54-12(6-37)25(26)56-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28?,29-,30-,31-,32-/m0/s1
Topological polar surface area: 416.0
XLogP: -9.6
The molecule is the methyl ester of nogalonic acid. It is a methyl ester, a polyketide, a polyphenol and a dihydroxyanthraquinone. It derives from a nogalonic acid. It is a conjugate acid of a methyl nogalonate(1-).
IUPAC name: methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)anthracen-2-yl]acetate
SMILES: COC(=O)Cc1cc2c(c(O)c1C(=O)CC(C)=O)C(=O)c1c(O)cccc1C2=O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3
Topological polar surface area: 135.0
XLogP: 2.0
The molecule is a glycosyloxyflavone that is quercetin attached to a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is a glycosyloxyflavone, a tetrahydroxyflavone and a disaccharide derivative. It derives from a quercetin.
IUPAC name: 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=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]
InChI: InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1
Topological polar surface area: 266.0
XLogP: -0.7
The molecule is a monocarboxylic acid anion. It has a role as a human metabolite. It is a conjugate base of an acrylic acid.
IUPAC name: prop-2-enoate
SMILES: C=CC(=O)[O-]
SELFIES: [C][=C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1
Topological polar surface area: 40.1
XLogP: 1.0
The molecule is a propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3. It is a propanoate ester and a tertiary amine.
IUPAC name: [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
SMILES: CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
SELFIES: [C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C]
InChI: InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
Topological polar surface area: 29.5
XLogP: 4.2
The molecule is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a member of naphthalenes. It derives from a 2-naphthol.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1
Topological polar surface area: 99.4
XLogP: 0.8
The molecule is a tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum that is the pharmacologically active (1R,2R)-enantiomer of ormaplatin. It has a role as an antineoplastic agent and a neurotoxin.
IUPAC name: (1R,2R)-cyclohexane-1,2-diamine;tetrachloroplatinum
SMILES: N[C@@H]1CCCC[C@H]1N.[Cl-].[Cl-].[Cl-].[Cl-].[Pt+4]
SELFIES: [N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Pt+4]
InChI: InChI=1S/C6H14N2.4ClH.Pt/c7-5-3-1-2-4-6(5)8;;;;;/h5-6H,1-4,7-8H2;4*1H;/q;;;;;+4/p-4/t5-,6-;;;;;/m1...../s1
Topological polar surface area: 52.0
The molecule is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.
IUPAC name: 1,4-dichloro-2-(2,5-dichlorophenyl)benzene
SMILES: Clc1ccc(Cl)c(-c2cc(Cl)ccc2Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring1][#C]
InChI: InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H
Topological polar surface area: 0.0
XLogP: 6.1
The molecule is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a dihydroxymethyl group. It is a furoic acid and an aldehyde hydrate. It is a conjugate acid of a 5-(dihydroxymethyl)-2-furoate.
IUPAC name: 5-(dihydroxymethyl)furan-2-carboxylic acid
SMILES: O=C(O)c1ccc(C(O)O)o1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][O][O][O][Ring1][Branch2]
InChI: InChI=1S/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)
Topological polar surface area: 90.9
XLogP: -0.6
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-methoxyphenyl)hexanoyl 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]-6-(4-methoxyphenyl)hexanamide
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)CCCCCc1ccc(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][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C37H65NO10/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-30(40)33(42)29(26-47-37-36(45)35(44)34(43)31(25-39)48-37)38-32(41)20-17-14-15-18-27-21-23-28(46-2)24-22-27/h21-24,29-31,33-37,39-40,42-45H,3-20,25-26H2,1-2H3,(H,38,41)/t29-,30+,31+,33-,34-,35-,36+,37-/m0/s1
Topological polar surface area: 178.0
XLogP: 6.6
The molecule is an L-alpha-amino acid zwitterion obtained from L-selenohomocysteine by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-selenohomocysteine.
SMILES: N[C@@H](CC[Se])C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring2][C][C][Se][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8NO2Se/c5-3(1-2-8)4(6)7/h3H,1-2,5H2,(H,6,7)/t3-/m0/s1
Topological polar surface area: 67.8
The molecule is a member of the class of triazoles that is 4,5-dihydro-1H-1,2,4-triazol-5-one which is substituted at position 1 by a tert-butylaminocarbonyl group and at position 3 by an isopropyl group. A selective herbicide for pre- and post-emergence control of annual dicotyledonous weeds and grasses, it is not approved for use within the European Union. It has a role as a herbicide. It is a member of triazoles and a carbohydrazide.
IUPAC name: 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide
SMILES: CC(C)c1nn(C(O)=NC(C)(C)C)c(=O)n1N
SELFIES: [C][C][Branch1][C][C][C][=N][N][Branch1][=C][C][Branch1][C][O][=N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=N][N]
InChI: InChI=1S/C10H19N5O2/c1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h6H,11H2,1-5H3,(H,12,16)
Topological polar surface area: 91.0
XLogP: 1.0
The molecule is conjugate base of quercetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a quercetin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-olate
SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2]
InChI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1
Topological polar surface area: 130.0
XLogP: 2.2
The molecule is the conjugate base of D-alanyl-L-alanyl poly(glycerol phosphate); major species at pH 7.3. It is a conjugate base of a D-alanyl-L-alanyl poly(glycerol phosphate).
IUPAC name: [(2S)-2-[(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]propanoyl]oxy-3-hydroxypropyl] phosphate
SMILES: C[C@@H](N)C([O-])=N[C@H](C)C(=O)O[C@@H](CO)COP(=O)(O)O
SELFIES: [C][C@@H1][Branch1][C][N][C][Branch1][C][O-1][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/p-1/t5-,6-,7+/m1/s1
Topological polar surface area: 176.0
XLogP: -5.5
The molecule is an S-acylglutathione in which the S-acyl group is specified as acetyl. It has a role as an anti-HSV-1 agent and an apoptosis inducer.
IUPAC name: (2S)-5-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
SMILES: CC(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][C][=Branch1][C][=O][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H19N3O7S/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
Topological polar surface area: 201.0
XLogP: -4.4
The molecule is a disaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a disaccharide derivative and a member of biotins.
IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[3-[3-[(2S,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILES: N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](N)[C@@H](OCCCN=C(O)CCOCCOCCOCCOCCOCCOCCN=C(O)CCCC[C@@H]3SC[C@@H]4N=C(O)N[C@@H]43)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][=Branch1][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch2][Branch1][=Branch1][O][C][C][C][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][=C][Branch1][C][O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2][O][C@@H1][Ring2][Branch1][Ring1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#C][O]
InChI: InChI=1S/C40H74N6O18S/c41-31-35(52)34(51)26(22-47)62-39(31)64-37-27(23-48)63-38(32(42)36(37)53)61-9-3-7-43-30(50)6-10-55-12-14-57-16-18-59-20-21-60-19-17-58-15-13-56-11-8-44-29(49)5-2-1-4-28-33-25(24-65-28)45-40(54)46-33/h25-28,31-39,47-48,51-53H,1-24,41-42H2,(H,43,50)(H,44,49)(H2,45,46,54)/t25-,26+,27+,28-,31+,32+,33-,34-,35+,36+,37-,38-,39+/m0/s1
Topological polar surface area: 370.0
XLogP: -6.1
The molecule is an abscisic acid in which the two acyclic double bonds both have trans-geometry. It is a conjugate acid of a 2-trans-abscisate.
IUPAC name: (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILES: CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+
Topological polar surface area: 74.6
XLogP: 1.6
The molecule is a 2-deoxy-D-galactoside consisting of N-acetyl-D-galactosamine attached to L-fucitol via an alpha-(1->2)-linkage. It is a 2-deoxy-D-galactoside and a disaccharide derivative.
IUPAC name: N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5S)-1,3,4,5-tetrahydroxyhexan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@H](O)[C@H](C)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][Ring2][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H27NO10/c1-5(18)10(20)11(21)7(3-16)24-14-9(15-6(2)19)13(23)12(22)8(4-17)25-14/h5,7-14,16-18,20-23H,3-4H2,1-2H3,(H,15,19)/t5-,7+,8+,9+,10+,11-,12-,13+,14-/m0/s1
Topological polar surface area: 189.0
XLogP: -4.2
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7 and a methoxy group at position 6. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a polyphenol.
IUPAC name: 1,3,7-trihydroxy-6-methoxyxanthen-9-one
SMILES: COc1cc2oc3cc(O)cc(O)c3c(=O)c2cc1O
SELFIES: [C][O][C][=C][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][C][=C][Ring1][P][O]
InChI: InChI=1S/C14H10O6/c1-19-11-5-10-7(4-8(11)16)14(18)13-9(17)2-6(15)3-12(13)20-10/h2-5,15-17H,1H3
Topological polar surface area: 96.2
XLogP: 2.4
The molecule is an alpha-amino acid that is alanine substituted at position 3 by a hydroxy group. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a hydroxymethyl group. It is a conjugate base of a serinium. It is a conjugate acid of a serinate. It is a tautomer of a serine zwitterion.
IUPAC name: 2-amino-3-hydroxypropanoic acid
SMILES: NC(CO)C(=O)O
SELFIES: [N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
Topological polar surface area: 83.6
XLogP: -3.1
The molecule is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glycine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Gly(1-).
IUPAC name: (2S)-2-amino-5-(carboxymethylamino)-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1
Topological polar surface area: 130.0
XLogP: -4.3
The molecule is a glycosylgalactose consisting of beta-D-galactofuranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-galactose and a beta-D-galactofuranose.
IUPAC name: (2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: OC[C@@H](O)[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]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][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][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H22O11/c13-1-3(15)9-6(17)7(18)12(22-9)23-10-5(16)4(2-14)21-11(20)8(10)19/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 hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydro-15-oxolipoxin A4; major species at pH 7.3. It has a role as a human metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a 13,14-dihydro-15-oxolipoxin A4.
IUPAC name: (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoate
SMILES: CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,14-10+/t18-,19+/m1/s1
Topological polar surface area: 97.7
XLogP: 3.4
The molecule is zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a D-glutamine.
IUPAC name: (2R)-5-amino-2-azaniumyl-5-oxopentanoate
SMILES: N=C(O)CC[C@@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
Topological polar surface area: 111.0
XLogP: -2.5