introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cyclic hydroxamic acid that is DIMBOA attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is a cyclic hydroxamic acid, a benzoxazine and a beta-D-glucoside. It derives from a DIMBOA.
IUPAC name: 4-hydroxy-7-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
SMILES: COc1ccc2c(c1)OC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][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][=Branch1][C][=O][N][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1
Topological polar surface area: 158.0
XLogP: -1.6
The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a thioester, an aromatic ether, an aromatic amide and a polyphenol.
IUPAC name: S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
SMILES: COc1cc2[nH]c(C(=O)n3ccc4c5cc(C(=O)N6CCc7c6c(O)c(OC)c6[nH]c(C(=O)SC)cc76)[nH]c5c(O)cc43)cc2cc1O
SELFIES: [C][O][C][=C][C][NH1][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][Branch1][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][NH1][C][Branch1][#Branch1][C][=Branch1][C][=O][S][C][=C][C][Ring1][S][=Ring1][=Branch2][NH1][C][Ring2][Ring1][#Branch2][=C][Branch1][C][O][C][=C][Ring2][Ring1][#C][Ring2][Ring2][C][=C][C][=Ring2][Ring2][=Branch2][C][=C][Ring2][Ring2][=N][O]
InChI: InChI=1S/C34H27N5O8S/c1-46-26-12-19-14(9-24(26)40)8-20(35-19)32(43)38-6-4-15-17-10-21(36-27(17)25(41)13-23(15)38)33(44)39-7-5-16-18-11-22(34(45)48-3)37-28(18)31(47-2)30(42)29(16)39/h4,6,8-13,35-37,40-42H,5,7H2,1-3H3
Topological polar surface area: 211.0
XLogP: 5.2
The molecule is the mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris. It has a role as a calcium channel blocker, an antihypertensive agent, a vasodilator agent and an anti-arrhythmia drug. It is a dihydropyridine, a dichlorobenzene, an ethyl ester and a methyl ester.
IUPAC name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
Topological polar surface area: 64.599
XLogP: 3.9
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(21Z,24Z,27Z,30Z)-3-oxohexatriaconta-21,24,27,30-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=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][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=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/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1
Topological polar surface area: 417.0
XLogP: 8.0
The molecule is an alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a L-alanine derivative and a secondary carboxamide.
IUPAC name: (2S)-N-butyl-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanamide
SMILES: CCCCN=C(O)[C@H](C)N=C(O)[C@H](O)c1ccccc1
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H22N2O3/c1-3-4-10-16-14(19)11(2)17-15(20)13(18)12-8-6-5-7-9-12/h5-9,11,13,18H,3-4,10H2,1-2H3,(H,16,19)(H,17,20)/t11-,13+/m0/s1
Topological polar surface area: 78.4
XLogP: 1.6
The molecule is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has a role as an antineoplastic agent and an interferon inducer.
IUPAC name: 1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
SMILES: CC(C)Cn1cnc2c(=N)[nH]c3ccccc3c21
SELFIES: [C][C][Branch1][C][C][C][N][C][=N][C][C][=Branch1][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][Ring1][=C]
InChI: InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)
Topological polar surface area: 56.7
XLogP: 2.6
The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z)-dec-3-en-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z)-dec-3-en-1-ylsulfamate.
IUPAC name: [(Z)-dec-3-enyl]sulfamic acid
SMILES: CCCCCC/C=C\CCNS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C10H21NO3S/c1-2-3-4-5-6-7-8-9-10-11-15(12,13)14/h7-8,11H,2-6,9-10H2,1H3,(H,12,13,14)/b8-7-
Topological polar surface area: 74.8
XLogP: 2.8
The molecule is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid.
IUPAC name: (1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
SMILES: C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
SELFIES: [C][=C][Branch1][C][C][C@@H1][C@H1][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][O][C@][Ring1][Ring1][C][=Branch1][C][=O][O][C@H1][Ring1][#C][C@][Ring1][O][Ring1][=Branch1][C]
InChI: InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
Topological polar surface area: 85.4
XLogP: 0.5
The molecule is a polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. It is a polyprenyl diphosphate and an undecaprenyl phosphate.
IUPAC name: phosphono [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+
Topological polar surface area: 113.0
XLogP: 17.4
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a flavone.
IUPAC name: 5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxychromen-4-one
SMILES: COc1c(O)cc2oc(-c3ccccc3O)cc(=O)c2c1O
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-4-2-3-5-9(8)17/h2-7,17,19-20H,1H3
Topological polar surface area: 96.2
XLogP: 2.6
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of isopentenyl phosphate; major species at pH 7.3. It is a conjugate base of an isopentenyl phosphate.
IUPAC name: 3-methylbut-3-enyl phosphate
SMILES: C=C(C)CCOP(=O)([O-])[O-]
SELFIES: [C][=C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2
Topological polar surface area: 72.4
XLogP: 0.0
The molecule is a steroid glucuronide anion that is the conjugate base of 4-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-methoxyestrone 3-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-4-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
SMILES: COc1c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][O][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][C][=C][Ring2][Ring1][Ring1][C][C][C@@H1][C@@H1][Ring1][=Branch1][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C25H32O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,18-20,22,24,27-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/p-1/t12-,13-,15+,18+,19+,20-,22+,24-,25+/m1/s1
Topological polar surface area: 146.0
XLogP: 2.6
The molecule is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,9R,10R,12aS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]2CC[C@]13C
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch1][#Branch1][=C][Ring1][#Branch2][C][Ring1][#C][C][=C][C@@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7-8,21-23,31-32H,9-18H2,1-6H3,(H,33,34)/t21-,22-,23-,26+,27+,28-,29-,30+/m1/s1
Topological polar surface area: 77.8
XLogP: 6.3
The molecule is a straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It is a straight-chain saturated fatty acid and a fatty acid 4:0. It is a conjugate acid of a butyrate.
IUPAC name: butanoic acid
SMILES: CCCC(=O)O
SELFIES: [C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
Topological polar surface area: 37.3
XLogP: 0.8
The molecule is an organic heteropentacyclic compound that is (5R)-8-[(6,7-difluoroquinolin-3-yl)methyl]-5-ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine moiety is joined to position 3 of the difluoroquinoine ring by a single bond. An E-ring modified camptothecin analogue that has greater lactone stability in plasma compared with other topoisomerase I inhibitors. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, an organofluorine compound, a tertiary alcohol, an epsilon-lactone and an organonitrogen heterocyclic compound. It derives from a (R)-homocamptothecin.
IUPAC name: (20R)-20-ethyl-6,7-difluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
SMILES: CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1
SELFIES: [C][C][C@@][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][=Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][=C][Ring1][N][Ring1][P]
InChI: InChI=1S/C21H16F2N2O4/c1-2-21(28)7-18(26)29-9-12-13(21)5-17-19-11(8-25(17)20(12)27)3-10-4-14(22)15(23)6-16(10)24-19/h3-6,28H,2,7-9H2,1H3/t21-/m1/s1
Topological polar surface area: 79.7
XLogP: 0.9
The molecule is an methyl ketone that is octan-2-one carrying a double bond at position 7. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
IUPAC name: oct-7-en-2-one
SMILES: C=CCCCCC(C)=O
SELFIES: [C][=C][C][C][C][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h3H,1,4-7H2,2H3
Topological polar surface area: 17.1
XLogP: 1.9
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-tetradecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-tetradec-5-enoic acid. It is a conjugate acid of a (5Z)-tetradecenoyl-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] (Z)-tetradec-5-enethioate
SMILES: CCCCCCCC/C=C\CCCC(=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][C][C][C][C][/C][=C][\C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11-/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 389.0
XLogP: -0.3
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-N-acetyl-D-mannosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-D-mannosamine.
IUPAC name: [(3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m1/s1
Topological polar surface area: 306.0
XLogP: -6.5
The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate base of a N-oleoyl-L-phenylalanine.
IUPAC name: (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t25-/m0/s1
Topological polar surface area: 69.2
XLogP: 9.3
The molecule is a dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of nonanedioic acid with the hydroxy group of hexopyranose. It has a role as a plant metabolite. It is a glycoside, an organic hydroxy compound and a dicarboxylic acid monoester. It derives from a nonanedioic acid.
IUPAC name: 9-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoic acid
SMILES: O=C(O)CCCCCCCC(=O)OC1OC(CO)C(O)C(O)C1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O]
InChI: InChI=1S/C15H26O9/c16-8-9-12(20)13(21)14(22)15(23-9)24-11(19)7-5-3-1-2-4-6-10(17)18/h9,12-16,20-22H,1-8H2,(H,17,18)
Topological polar surface area: 154.0
XLogP: -0.2
The molecule is the cationic form of ethidium homodimer. It has a role as a fluorochrome. It derives from an ethidium.
IUPAC name: 5-[3-[2-[3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propylamino]ethylamino]propyl]-6-methylphenanthridin-5-ium-3,8-diamine;hydron
SMILES: Cc1c2cc([NH3+])ccc2c2ccc(=[NH2+])cc-2n1CCCNCCNCCCn1c2cc(=[NH2+])ccc-2c2ccc([NH3+])cc2c1-c1ccccc1
SELFIES: [C][C][=C][C][=C][Branch1][C][NH3+1][C][=C][C][Ring1][#Branch1][=C][C][=C][C][=Branch1][C][=NH2+1][C][=C][Ring1][#Branch1][N][Ring1][S][C][C][C][N][C][C][N][C][C][C][N][C][=C][C][=Branch1][C][=NH2+1][C][=C][C][Ring1][#Branch1][=C][C][=C][C][Branch1][C][NH3+1][=C][C][Ring1][#Branch1][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C41H44N8/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3/p+4
Topological polar surface area: 136.0
The molecule is a glycosylglucose consisting of beta-D-xylopyranose and beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
IUPAC name: (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,5-triol
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7-,8-,9+,10-,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is an ammonium ion that is the conjugate acid of 2-amino-2-deoxy-D-glucopyranose. It has a role as a human metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a 2-amino-2-deoxy-D-glucopyranose.
IUPAC name: [(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
SMILES: [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1
Topological polar surface area: 118.0
XLogP: -2.8