introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has a role as an Escherichia coli metabolite, a plant metabolite, an Aspergillus metabolite, a mouse metabolite and a human metabolite.
IUPAC name: trimethyl(2-oxoethyl)azanium
SMILES: C[N+](C)(C)CC=O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][=O]
InChI: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
Topological polar surface area: 17.1
XLogP: -0.2
The molecule is an anthocyanin cation that is cyanidin(1+) carrying a single beta-D-galactosyl substituent at position 3. It has a role as a plant metabolite and a food component. It is a beta-D-galactoside, an anthocyanin cation and a monosaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside betaine.
IUPAC name: (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring2][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][=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][=N][O]
InChI: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1
Topological polar surface area: 181.0
The molecule is the furanose form of D-tagatose 1,6-bisphosphate. It derives from a D-tagatofuranose. It is a conjugate acid of a D-tagatofuranose 1,6-bisphosphate(4-).
IUPAC name: [(2R,3R,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][=N][O]
InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6?/m1/s1
Topological polar surface area: 203.0
XLogP: -5.6
The molecule is an 8-oxocitronellyl enol in which the chiral centre has S configuration. It is an enantiomer of a (R)-8-oxocitronellyl enol.
IUPAC name: (2E,6S,7E)-8-hydroxy-2,6-dimethylocta-2,7-dienal
SMILES: C/C(C=O)=C\CC[C@H](C)/C=C/O
SELFIES: [C][/C][Branch1][Ring1][C][=O][=C][\C][C][C@H1][Branch1][C][C][/C][=C][/O]
InChI: InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-9,11H,3-4H2,1-2H3/b7-6+,10-5+/t9-/m0/s1
Topological polar surface area: 37.3
XLogP: 2.1
The molecule is conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-methylethanolamine phosphate.
IUPAC name: 2-(methylazaniumyl)ethyl phosphate
SMILES: CNCCOP(=O)([O-])O
SELFIES: [C][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1
Topological polar surface area: 89.0
XLogP: -4.4
The molecule is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-18-hydroxyoctadecadienoic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (9Z,12Z)-18-hydroxyoctadeca-9,12-dienethioate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCCCCC/C=C\C/C=C\CCCCCO
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 409.0
XLogP: -0.4
The molecule is an amino trisacharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 2 have been converted into the corresponding 2-O-methyl-beta-D-galactopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CO[C@H]1[C@H](O[C@@H]2[C@@H](N=C(C)O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][O][C@H1][C@H1][Branch2][Ring2][N][O][C@@H1][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][=N][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C21H37NO15/c1-6-11(26)13(28)15(30)20(33-6)36-16-9(5-24)34-19(31)10(22-7(2)25)17(16)37-21-18(32-3)14(29)12(27)8(4-23)35-21/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19+,20-,21-/m0/s1
Topological polar surface area: 246.0
XLogP: -5.3
The molecule is the salt formed from the acetylide monoanion and a single sodium cation. It is an acetylide and an organic sodium salt. It contains a dicarbide(1-).
IUPAC name: sodium;ethyne
SMILES: [C-]#C.[Na+]
SELFIES: [C-1][#C].[Na+1]
InChI: InChI=1S/C2H.Na/c1-2;/h1H;/q-1;+1
Topological polar surface area: 0.0
The molecule is a 3beta-sterol that is (24Z)-stigmasta-7,24(28)-diene which is substituted at the 3beta and 4alpha positions by hydroxy and formyl groups, respectively. It is a member of phytosterols, a 3beta-sterol, a Delta(7)-sterol and a 4alpha-formyl steroid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol and a 4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol.
IUPAC name: (3S,4S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
SMILES: C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][/C][=C][Branch2][Ring2][=N][/C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1
Topological polar surface area: 37.3
XLogP: 8.3
The molecule is a organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of cidofovir. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a member of cidofovir anhydrous. It is a conjugate acid of a cidofovir(2-).
IUPAC name: [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-hydroxyphosphinate
SMILES: N=c1ccn(C[C@@H](CO)OCP(=O)(O)O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch1][P][C][C@@H1][Branch1][Ring1][C][O][O][C][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O-1][=N][Ring1][P]
InChI: InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-1/t6-/m0/s1
Topological polar surface area: 149.0
XLogP: -3.7
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols.
IUPAC name: 3,5,7-trihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch2][Ring1][P][C][=C][C][=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][=C][Ring2][Ring1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#C][Ring1][Branch2]
InChI: InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
Topological polar surface area: 186.0
XLogP: 0.1
The molecule is a nicotinamide mononucleotide that is obtained by addition of hydride to position 4 on the pyridine ring of NMN(+). It has a role as a metabolite. It derives from a NMN(+). It is a conjugate acid of a NMNH(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=CC1
SELFIES: [N][=C][Branch1][C][O][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1
Topological polar surface area: 163.0
XLogP: -3.2
The molecule is a diastereoisomeric mixture of (3R,5S)- and (3R,5R)-pyrisoxazole. A novel isomeric fungicide primarily used for control of control tomato botrytis and also for fungal diseases of wheat and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It contains a (3R,5R)-pyrisoxazole and a (3R,5S)-pyrisoxazole.
IUPAC name: (3R)-5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazolidine
SMILES: CN1OC(c2ccc(Cl)cc2)C[C@]1(C)c1cccnc1
SELFIES: [C][N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C@][Ring1][N][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H17ClN2O/c1-16(13-4-3-9-18-11-13)10-15(20-19(16)2)12-5-7-14(17)8-6-12/h3-9,11,15H,10H2,1-2H3/t15?,16-/m1/s1
Topological polar surface area: 25.4
XLogP: 3.2
The molecule is a primary alcohol that is 1-octanol substituted by a butyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary alcohol, a fatty alcohol and an alkyl alcohol. It derives from a hydride of an octane.
IUPAC name: 2-butyloctan-1-ol
SMILES: CCCCCCC(CO)CCCC
SELFIES: [C][C][C][C][C][C][C][Branch1][Ring1][C][O][C][C][C][C]
InChI: InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
Topological polar surface area: 20.2
XLogP: 4.8
The molecule is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has a role as a loop diuretic. It is a member of tetrazoles, a member of monochlorobenzenes, a sulfonamide and a member of thiophenes.
IUPAC name: 2-chloro-5-(2H-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide
SMILES: NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl
SELFIES: [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C][Cl]
InChI: InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)
Topological polar surface area: 163.0
XLogP: 1.5
The molecule is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-11-methyldodecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
IUPAC name: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
SMILES: CC(C)CCCCCCC[C@@H]1CC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=O)O1
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C@@H1][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][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][Ring2][Branch1][=N]
InChI: InChI=1S/C51H89N7O13/c1-28(2)18-16-14-13-15-17-19-34-26-41(59)52-35(20-21-42(60)61)45(64)53-36(22-29(3)4)46(65)55-38(24-31(7)8)49(68)58-44(33(11)12)50(69)56-39(27-43(62)63)48(67)54-37(23-30(5)6)47(66)57-40(25-32(9)10)51(70)71-34/h28-40,44H,13-27H2,1-12H3,(H,52,59)(H,53,64)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,58,68)(H,60,61)(H,62,63)/t34-,35+,36+,37-,38-,39+,40+,44+/m1/s1
Topological polar surface area: 305.0
XLogP: 7.7
The molecule is a class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a beta-D-glucoside. It derives from a yanuthone F.
IUPAC name: (1R,5R,6R)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILES: CC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C@][Branch2][Ring1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][O][O][C@@H1][Ring2][Ring1][Ring1][C@@H1][Ring2][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/C28H42O9/c1-16(8-6-10-18(3)14-29)7-5-9-17(2)11-12-28-21(31)13-19(4)25(26(28)37-28)36-27-24(34)23(33)22(32)20(15-30)35-27/h7,10-11,13,20,22-27,29-30,32-34H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t20-,22-,23+,24-,25-,26-,27+,28+/m1/s1
Topological polar surface area: 149.0
XLogP: 1.8
The molecule is the (S)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2S)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2R)-2,6-dimethylheptyl sulfate.
IUPAC name: [(2S)-2,6-dimethylheptyl] sulfate
SMILES: CC(C)CCC[C@H](C)COS(=O)(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/p-1/t9-/m0/s1
Topological polar surface area: 74.8
XLogP: 2.6
The molecule is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of lactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and a primary alcohol. It derives from a lactucin.
IUPAC name: (3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILES: CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][O][C@@H1][Ring1][Branch2][C@H1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1
Topological polar surface area: 83.8
XLogP: -0.6
The molecule is a furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has a role as a uremic toxin and a human metabolite. It is a furoic acid and a dicarboxylic acid. It is a conjugate acid of a 3-carboxy-4-methyl-5-propyl-2-furanpropanoate.
IUPAC name: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
SMILES: CCCc1oc(CCC(=O)O)c(C(=O)O)c1C
SELFIES: [C][C][C][C][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Ring1][=N][C]
InChI: InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
Topological polar surface area: 87.7
XLogP: 1.9
The molecule is a dipeptide that is the N-acetyl derivative of carnosine. It has a role as a metabolite. It derives from a carnosine.
IUPAC name: (2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILES: CC(O)=NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1
Topological polar surface area: 124.0
XLogP: -1.5
The molecule is an L-tyrosine derivative in which the tyrosine skeleton is substituted with a methoxy group at C-3 of the phenyl ring and with a methyl group at the alpha carbon. It can also be regarded as a 3-O-methyl,alpha-methyl derivative of L-dopa. It derives from an alpha-methyl-L-dopa.
IUPAC name: (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
SMILES: COc1cc(C[C@](C)(N)C(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][=C][C][C@][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=N][O]
InChI: InChI=1S/C11H15NO4/c1-11(12,10(14)15)6-7-3-4-8(13)9(5-7)16-2/h3-5,13H,6,12H2,1-2H3,(H,14,15)/t11-/m0/s1
Topological polar surface area: 92.8
XLogP: -2.2
The molecule is a carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component. It is an oxo dicarboxylic acid and a lactate ester. It derives from a (R)-lactic acid.
IUPAC name: 1-(2-carboxy-2-oxoethyl)-4-[(2R)-2-hydroxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylic acid
SMILES: C[C@@H](O)C(=O)OC1C=CC(CC(=O)C(=O)O)(C(=O)O)C=C1
SELFIES: [C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#C]
InChI: InChI=1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/t7-,8?,13?/m1/s1
Topological polar surface area: 138.0
XLogP: -0.2
The molecule is dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-L-fucose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
SMILES: C[C@@H]1OC(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c([O-])nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1
Topological polar surface area: 313.0
XLogP: -5.9
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxyhexanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 421.0
XLogP: -5.4