introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe.
IUPAC name: (2S,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate
SMILES: COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]3O)[C@H]2O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Ring1][#C][O][C@H1][Ring2][Ring1][#Branch2][O][C][=C][Ring2][Ring2][C]
InChI: InChI=1S/C19H26O16S/c1-30-7-2-4-8(5-3-7)31-18-12(23)14(10(21)9(6-20)32-18)33-19-13(24)15(35-36(27,28)29)11(22)16(34-19)17(25)26/h2-5,9-16,18-24H,6H2,1H3,(H,25,26)(H,27,28,29)/p-2/t9-,10+,11+,12-,13-,14+,15+,16+,18-,19-/m1/s1
Topological polar surface area: 262.0
XLogP: -1.4
The molecule is a monocarboxylic acid that is (2S)-2-ethoxy-3-(p-ethoxyphenyl)propanoic acid in which one of the methyl hydrogens of the p-ethoxy substituent has been replaced by the nitrogen of 2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrole. An agonist at the subtypes alpha and gamma of the peroxisome proliferator-activated receptor (PPAR) with predominant PPARalpha activity, it is used in the treatment of type 2 diabetes. It has a role as a PPARgamma agonist, a hypoglycemic agent and a PPARalpha agonist. It is a member of pyrroles, a monocarboxylic acid, a methyl sulfide and an aromatic ether.
IUPAC name: (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILES: CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
SELFIES: [C][C][O][C@@H1][Branch2][Ring2][#Branch1][C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1
Topological polar surface area: 86.0
XLogP: 4.9
The molecule is the L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of L-6'-bromotryptophan. The major species at pH 7.3. It is a L-alpha-amino acid zwitterion and an aromatic L-alpha-amino acid zwitterion. It is a tautomer of a L-6'-bromotryptophan.
IUPAC name: (2S)-2-azaniumyl-3-(6-bromo-1H-indol-3-yl)propanoate
SMILES: N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
Topological polar surface area: 83.6
XLogP: 0.5
The molecule is a linear amino trisaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having a beta-D-galactosyl-(1->4)-beta-D-glucosyl group attached at the 6-position. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)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][O][C][O][C@@H1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)11(26)8(34-18(9)32)4-33-19-16(31)14(29)17(7(3-23)36-19)37-20-15(30)13(28)10(25)6(2-22)35-20/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11-,12-,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.9
The molecule is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a diol, an enone, an organic heterobicyclic compound, a tertiary amino compound, an organochlorine compound, a pyrrolizine alkaloid and a macrocyclic lactone.
IUPAC name: (1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
SMILES: C[C@@H]1C[C@](O)([C@@H](C)Cl)C(=O)O[C@@H]2CCN(C)C/C=C(/COC(=O)[C@]1(C)O)C2=O
SELFIES: [C][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C@@H1][Branch1][C][C][Cl][C][=Branch1][C][=O][O][C@@H1][C][C][N][Branch1][C][C][C][/C][=C][Branch1][#C][/C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][#Branch1][Branch1][C][C][O][C][Ring1][S][=O]
InChI: InChI=1S/C19H28ClNO7/c1-11-9-19(26,12(2)20)17(24)28-14-6-8-21(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,25-26H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19+/m1/s1
Topological polar surface area: 113.0
XLogP: 0.9
The molecule is an O-acylcarnitine having sebacoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
IUPAC name: 3-(9-carboxynonanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H31NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h14H,4-13H2,1-3H3,(H-,19,20,21,22)
Topological polar surface area: 104.0
XLogP: 2.7
The molecule is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has a role as an antibacterial agent, an antioxidant, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a protective agent. It is a tetrol, a cyclic ketone and a member of phenols. It derives from a hydride of a 5H-benzocycloheptene.
IUPAC name: 2,3,4,6-tetrahydroxybenzo[7]annulen-5-one
SMILES: O=c1c(O)cccc2cc(O)c(O)c(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][#C][Ring1][=Branch2]
InChI: InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Topological polar surface area: 98.0
XLogP: 2.1
The molecule is a member of the class of benzyl alcohols resulting from the formal reduction of the aldehyde group of pyriculol. Produced by the rice blast fungus Magnaporthe oryzae. It has a role as a fungal metabolite. It is a heptaketide, a tetrol, a secondary allylic alcohol, a homoallylic alcohol, a member of benzyl alcohols and a member of phenols. It derives from a pyriculol.
IUPAC name: (1E,3R,4S,5E)-1-[3-hydroxy-2-(hydroxymethyl)phenyl]hepta-1,5-diene-3,4-diol
SMILES: C/C=C/[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO
SELFIES: [C][/C][=C][/C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][O]
InChI: InChI=1S/C14H18O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-8,13-18H,9H2,1H3/b4-2+,8-7+/t13-,14+/m0/s1
Topological polar surface area: 80.9
XLogP: 1.3
The molecule is a pteridine that is lumazine substituted with a 1,2-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
IUPAC name: 8-[(3S,4R)-3,4-dihydroxyhexyl]-7-methylpteridine-2,4-dione
SMILES: CC[C@@H](O)[C@@H](O)CCn1c(C)cnc2c(O)nc(=O)nc1-2
SELFIES: [C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][N][C][Branch1][C][C][=C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][=N][Ring1][Branch2]
InChI: InChI=1S/C13H18N4O4/c1-3-8(18)9(19)4-5-17-7(2)6-14-10-11(17)15-13(21)16-12(10)20/h6,8-9,18-19H,3-5H2,1-2H3,(H,16,20,21)/t8-,9+/m1/s1
Topological polar surface area: 115.0
XLogP: -0.5
The molecule is a hydrate that is the dihydrate form of thiamine hydrochloride. It has a role as a B vitamin. It contains a thiamine hydrochloride.
IUPAC name: 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dichloride;dihydrate
SMILES: Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.Cl.O.O.[Cl-]
SELFIES: [C][C][=N][C][=C][Branch1][#C][C][N+1][=C][S][C][Branch1][Ring2][C][C][O][=C][Ring1][Branch2][C][C][=Branch1][C][=N][NH1][Ring1][P].[Cl].[O].[O].[Cl-1]
InChI: InChI=1S/C12H17N4OS.2ClH.2H2O/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;2*1H2/q+1;;;;/p-1
Topological polar surface area: 107.0
The molecule is a member of the class of cleistanthins that is cleistanthin C in which the hydroxy group at position 4 of the 2,3-di-O-methyl-beta-D-xylopyranosyl moiety has been converted to the corresponding 2,3,5-tri-O-methyl-D-xylofuranoside. It is a member of cleistanthins and a trisaccharide derivative. It derives from a cleistanthin C.
IUPAC name: 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILES: COC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](Oc4c5c(c(-c6ccc7c(c6)OCO7)c6cc(OC)c(OC)cc46)C(=O)OC5)O[C@@H]3CO)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC
SELFIES: [C][O][C][C@H1][O][C@@H1][Branch2][#Branch1][=C][O][C@@H1][C][O][C@@H1][Branch2][=Branch1][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=Branch1][O][C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][Ring2][C][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring2][Ring2][#C][O][C][C@H1][Branch1][Ring1][O][C][C@H1][Ring2][Branch1][=Branch2][O][C]
InChI: InChI=1S/C42H52O20/c1-47-15-27-35(50-4)38(53-7)42(59-27)60-28-16-55-41(37(52-6)36(28)51-5)62-34-26(13-43)58-40(32(45)31(34)44)61-33-20-12-24(49-3)23(48-2)11-19(20)29(30-21(33)14-54-39(30)46)18-8-9-22-25(10-18)57-17-56-22/h8-12,26-28,31-32,34-38,40-45H,13-17H2,1-7H3/t26-,27-,28-,31-,32-,34-,35+,36+,37-,38-,40+,41+,42+/m1/s1
Topological polar surface area: 225.0
XLogP: 0.9
The molecule is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 24 (24S-stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid, a 24-hydroxy steroid and a C27-steroid. It derives from a cholesta-5,7-dien-3beta-ol.
IUPAC name: (3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7-8,17-18,20,22-25,28-29H,6,9-16H2,1-5H3/t18-,20+,22-,23+,24+,25+,26+,27-/m1/s1
Topological polar surface area: 40.5
XLogP: 6.4
The molecule is trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydromethanopterin.
IUPAC name: (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypentanedioate
SMILES: C[C@@H]1Nc2[nH]c(=N)nc([O-])c2N[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1
SELFIES: [C][C@@H1][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][N][C@H1][Ring1][N][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch2][Branch1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1
Topological polar surface area: 362.0
XLogP: -2.2
The molecule is the sodium salt of hydrogen azide (hydrazoic acid). It has a role as a mutagen, an antibacterial agent and an explosive. It contains an azide anion.
IUPAC name: sodium;azide
SMILES: [N]N=[N-].[Na+]
SELFIES: [NH0][N][=N-1].[Na+1]
InChI: InChI=1S/N3.Na/c1-3-2;/q-1;+1
Topological polar surface area: 3.0
The molecule is a 3-carboxy-2,3-dihydroxypropanoate. It is a conjugate base of a meso-tartaric acid. It is a conjugate acid of a meso-tartrate(2-).
IUPAC name: (2R,3S)-2,3-dihydroxybutanedioate;hydron
SMILES: O=C([O-])[C@@H](O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+
Topological polar surface area: 121.0
The molecule is a straight chain alkane consisting of 5 carbon atoms. It has a role as a non-polar solvent and a refrigerant. It is a volatile organic compound and an alkane.
IUPAC name: pentane
SMILES: CCCCC
SELFIES: [C][C][C][C][C]
InChI: InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
Topological polar surface area: 0.0
XLogP: 3.4
The molecule is a lysophosphatidylethanolamine 20:3 in which the acyl group is specified as (5Z,8Z,11Z)-icosatrienoyl and is located at position 2. It has a role as a mouse metabolite. It is a lysophosphatidylethanolamine 20:3 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
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][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1
Topological polar surface area: 128.0
XLogP: 2.2
The molecule is a diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions. It is a diamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate base of a 2,4-diazaniumylpentanoate. It is a conjugate acid of a 2,4-diaminopentanoate.
IUPAC name: 2,4-diaminopentanoic acid
SMILES: CC(N)CC(N)C(=O)O
SELFIES: [C][C][Branch1][C][N][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)
Topological polar surface area: 89.3
XLogP: -3.5
The molecule is a beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-).
IUPAC name: 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1
Topological polar surface area: 245.0
The molecule is a tripeptide composed of L-alanine, glycine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-tyrosine.
IUPAC name: (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: C[C@H](N)C(O)=NCC(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H19N3O5/c1-8(15)13(20)16-7-12(19)17-11(14(21)22)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1
Topological polar surface area: 142.0
XLogP: -3.4
The molecule is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)CN)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C70H112N18O29/c1-5-33(2)55(86-48(93)27-73)68(113)79-34(3)60(105)75-28-51(96)82-44(25-36-11-13-37(91)14-12-36)66(111)84-40(16-15-38(26-72)116-70-59(104)58(103)57(102)46(32-89)117-70)62(107)77-30-49(94)80-42(18-21-53(98)99)64(109)83-41(17-20-47(74)92)63(108)78-31-52(97)88-24-8-10-45(88)67(112)85-39(9-6-7-23-71)61(106)76-29-50(95)81-43(19-22-54(100)101)65(110)87-56(35(4)90)69(114)115/h11-14,33-35,38-46,55-59,70,89-91,102-104H,5-10,15-32,71-73H2,1-4H3,(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,79,113)(H,80,94)(H,81,95)(H,82,96)(H,83,109)(H,84,111)(H,85,112)(H,86,93)(H,87,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1
Topological polar surface area: 772.0
XLogP: -16.1
The molecule is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of both free diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose.
IUPAC name: [(2R,3R,4R,6R)-3-acetamido-4-hydroxy-6-methyl-5-oxooxan-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](C)C(=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][C][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1
Topological polar surface area: 283.0
XLogP: -5.9
The molecule is anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate base of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside.
IUPAC name: 3-[[(2R,3S,4S,5R,6S)-6-[2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoate
SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=O)cc-3oc2-c2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][N][O][C][C][=C][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=Ring1][N][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][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][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,33-34,38-44H,6-8H2,(H,35,36)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
Topological polar surface area: 332.0
XLogP: -3.0