introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA having acetyl as its S-acetyl component. It has a role as an effector, a coenzyme, an acyl donor and a fundamental metabolite. It derives from an acetic acid and a coenzyme A. It is a conjugate acid of an acetyl-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] ethanethioate
SMILES: 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][=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/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
Topological polar surface area: 389.0
XLogP: -5.6
The molecule is a steroid ester and a 3-oxo-5alpha-steroid. It has a role as an antineoplastic agent. It derives from a metholone.
IUPAC name: [(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILES: CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1
Topological polar surface area: 43.4
XLogP: 5.3
The molecule is a fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid. It has a role as a metabolite. It derives from an isoamylol and an isobutyric acid.
IUPAC name: 3-methylbutyl 2-methylpropanoate
SMILES: CC(C)CCOC(=O)C(C)C
SELFIES: [C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C]
InChI: InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
Topological polar surface area: 26.3
XLogP: 2.8
The molecule is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by formyl and cyano groups, respectively. It is a N-acylimidazole, an aminoimidazole, a nitrile and a primary amino compound.
IUPAC name: 5-amino-1-formylimidazole-4-carbonitrile
SMILES: N#Cc1ncn(C=O)c1N
SELFIES: [N][#C][C][N][=C][N][Branch1][Ring1][C][=O][C][=Ring1][#Branch1][N]
InChI: InChI=1S/C5H4N4O/c6-1-4-5(7)9(3-10)2-8-4/h2-3H,7H2
Topological polar surface area: 84.7
XLogP: 0.2
The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
IUPAC name: [(1R,2S,4aR,5S,6R,8S,8aR)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1CC[C@H](OC(=O)C(C)C)[C@]21CO1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][=N][C@@H1][C][C@H1][C][C][O][C@H1][Ring1][Branch1][O][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][C][C][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@][Ring2][Ring1][=C][C][O][Ring1][Ring1]
InChI: InChI=1S/C28H42O9/c1-15(2)24(31)36-21-8-7-20-26(6,22-12-19-9-10-32-25(19)37-22)16(3)11-23(35-18(5)30)27(20,13-33-17(4)29)28(21)14-34-28/h15-16,19-23,25H,7-14H2,1-6H3/t16-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1
Topological polar surface area: 110.0
XLogP: 3.5
The molecule is a monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has a role as a metabolite. It is an aryl sulfate and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(3-sulfooxyphenyl)propanoic acid anion and a 3-(3-sulfooxyphenyl)propanoate(2-).
IUPAC name: 3-(3-sulfooxyphenyl)propanoic acid
SMILES: O=C(O)CCc1cccc(OS(=O)(=O)O)c1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O]
InChI: InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)
Topological polar surface area: 109.0
XLogP: 0.7
The molecule is a monosaccharide derivative that is beta-D-glucose in which the hydroxy groups at C-3 and C-6 are methylated. It derives from a beta-D-glucose.
IUPAC name: (2R,3R,4S,5R,6R)-4-methoxy-6-(methoxymethyl)oxane-2,3,5-triol
SMILES: COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O
SELFIES: [C][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C8H16O6/c1-12-3-4-5(9)7(13-2)6(10)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1
Topological polar surface area: 88.4
XLogP: -2.1
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 18-hydroxyoleic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an oleic acid. It is a conjugate acid of a 18-hydroxyoleoyl-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)-18-hydroxyoctadec-9-enethioate
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\CCCCCCCCO
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/C39H68N7O18P3S/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/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b4-3-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.2
The molecule is the peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a primary amino compound. It derives from a (Z)-3-amino-2-methylacrylic acid.
IUPAC name: (Z)-3-amino-2-methylprop-2-eneperoxoic acid
SMILES: C/C(=C/N)C(=O)OO
SELFIES: [C][/C][=Branch1][Ring1][=C][/N][C][=Branch1][C][=O][O][O]
InChI: InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-
Topological polar surface area: 72.6
XLogP: 0.1
The molecule is a benzenetriol that is phenylacetic acid carrying three hydroxy substituents at positions 2, 4 and 5. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a benzenetriol and a member of phenylacetic acids. It is a conjugate acid of a 2,4,5-trihydroxyphenylacetate.
IUPAC name: 2-(2,4,5-trihydroxyphenyl)acetic acid
SMILES: O=C(O)Cc1cc(O)c(O)cc1O
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C8H8O5/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3,9-11H,2H2,(H,12,13)
Topological polar surface area: 98.0
XLogP: 0.3
The molecule is a very long-chain omega-3 fatty acid that is triacontahexaenoic acid having six double bonds located at positions 12, 15, 18, 21, 24 and 27 (the 12Z,15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontahexaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate.
IUPAC name: (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C30H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-29H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 10.3
The molecule is an icosanoid anion that is the conjugate base of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid.
IUPAC name: (6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+
Topological polar surface area: 57.2
XLogP: 5.1
The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A15 (diacid form). It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A15 (diacid form).
IUPAC name: (1R,2S,3S,4R,8R,9R,12R)-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(CO)CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][Ring1][C][O][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1
Topological polar surface area: 101.0
XLogP: 3.8
The molecule is a 2-aminohexano-6-lactam derived from L-lysine. It is a L-lysine derivative and a 2-aminohexano-6-lactam. It is a conjugate base of a L-2-ammoniohexano-6-lactam. It is an enantiomer of a D-2-aminohexano-6-lactam.
IUPAC name: (3S)-3-aminoazepan-2-one
SMILES: N[C@H]1CCCCN=C1O
SELFIES: [N][C@H1][C][C][C][C][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1
Topological polar surface area: 55.1
XLogP: -0.5
The molecule is a 3-oxo fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-oxolauric acid.
IUPAC name: 3-oxododecanoate
SMILES: CCCCCCCCCC(=O)CC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1
Topological polar surface area: 57.2
XLogP: 4.4
The molecule is a 3-oxo Delta(4)-steroid that is 3-oxochola-4,6-dien-24-oic acid carrying an additional hydroxy group at the 12alpha-position. It is a 3-oxo-Delta(4) steroid and a 12alpha-hydroxy steroid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate.
IUPAC name: (4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=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][=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][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
Topological polar surface area: 74.6
XLogP: 3.8
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
IUPAC name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1
Topological polar surface area: 149.0
XLogP: 13.3
The molecule is a hydrate consisting of sodium thiosulfate with 5 mol eq. of water. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a sodium thiosulfate.
IUPAC name: disodium;dioxido-oxo-sulfanylidene-lambda6-sulfane;pentahydrate
SMILES: O.O.O.O.O.O=S([O-])([O-])=S.[Na+].[Na+]
SELFIES: [O].[O].[O].[O].[O].[O][=S][Branch1][C][O-1][Branch1][C][O-1][=S].[Na+1].[Na+1]
InChI: InChI=1S/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2
Topological polar surface area: 109.0
The molecule is a 2-[(diphenylmethyl)sulfinyl]acetamide that has S configuration at the sulfur atom. The racemate comprising (S)-modafinil and its enantiomer, armodafinil, is known as modafinil and is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. The enantiomers have similar pharmacological actions in animals. It has a role as a central nervous system stimulant and a eugeroic. It is an enantiomer of an armodafinil.
IUPAC name: 2-[(S)-benzhydrylsulfinyl]acetamide
SMILES: N=C(O)C[S@](=O)C(c1ccccc1)c1ccccc1
SELFIES: [N][=C][Branch1][C][O][C][S@][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m0/s1
Topological polar surface area: 79.4
XLogP: 1.7
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1
Topological polar surface area: 128.0
XLogP: 2.5
The molecule is a sterigmatocystin that is the 8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.
IUPAC name: (3S,7R)-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14(19),15,17-hexaen-13-one
SMILES: COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)O[C@H]1OCC[C@@H]41
SELFIES: [C][O][C][=C][C][=C][C][O][C][=C][C][=Branch2][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][P][=Ring1][=N][O][C@H1][O][C][C][C@@H1][Ring1][S][Ring1][Branch1]
InChI: InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3/t9-,19+/m0/s1
Topological polar surface area: 63.2
XLogP: 2.8
The molecule is an orthotellurate ion. It is a conjugate base of an orthotellurate(2-). It is a conjugate acid of an orthotellurate(4-).
SMILES: [O-][Te]([O-])([O-])(O)(O)O
SELFIES: [O-1][Te][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-3
Topological polar surface area: 130.0
The molecule is a sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a sesterterpenoid, a terpene ketone, an organic peroxide, a methyl ketone and a dioxo monocarboxylic acid.
IUPAC name: (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid
SMILES: CC(=O)CCCC(C)(C)C(=O)CC/C(C)=C/CC[C@@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1
SELFIES: [C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][/C][Branch1][C][C][=C][/C][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][O][O][Ring1][N]
InChI: InChI=1S/C24H40O6/c1-17(11-12-21(26)23(4,5)14-8-10-18(2)25)9-7-15-24(6)16-13-20(29-30-24)19(3)22(27)28/h9,19-20H,7-8,10-16H2,1-6H3,(H,27,28)/b17-9+/t19-,20+,24+/m1/s1
Topological polar surface area: 89.9
XLogP: 4.1
The molecule is a hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a cofactor, a human metabolite and a mouse metabolite. It is a hydrochloride and a pyridinium salt. It contains a pyridoxal(1+).
IUPAC name: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride
SMILES: Cc1ncc(CO)c(C=O)c1O.Cl
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][O].[Cl]
InChI: InChI=1S/C8H9NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,4,10,12H,3H2,1H3;1H
Topological polar surface area: 70.4
The molecule is a member of the class of barbiturates that is barbituric acid in which a hydrogen attached to a ring carbon is replaced by a hydroxy group. It derives from a barbituric acid. It is a conjugate acid of a dialurate.
IUPAC name: 5-hydroxy-1,3-diazinane-2,4,6-trione
SMILES: O=C1N=C(O)C(O)C(O)=N1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][=N][Ring1][=Branch2]
InChI: InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1,7H,(H2,5,6,8,9,10)
Topological polar surface area: 95.5
XLogP: -1.8
The molecule is a diamine in which two primary amino groups are at either end of what is essentially a poly(ethylene glycol) (PEG)backbone, consisting of blocks of ethylene oxide and propylene oxide. In the diagram, m ~ 39,; (l + n) ~ 6. The compound is one of a series of related compounds commonly used to crystallise proteins. It has a role as a crystallisation adjutant. It is a jeffamine diamine, a diamine and a polyether.
IUPAC name: 1-[2-[1-(2-aminopropoxy)propan-2-yloxy]ethoxy]propan-2-amine
SMILES: CC(N)COCCOC(C)COCC(C)N
SELFIES: [C][C][Branch1][C][N][C][O][C][C][O][C][Branch1][C][C][C][O][C][C][Branch1][C][C][N]
InChI: InChI=1S/C11H26N2O3/c1-9(12)6-14-4-5-16-11(3)8-15-7-10(2)13/h9-11H,4-8,12-13H2,1-3H3
Topological polar surface area: 79.7
XLogP: -0.8
The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a secondary alcohol.
IUPAC name: [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate
SMILES: CCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(CC(C)O)OC=C2C1=O
SELFIES: [C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][O][O][C][=C][Ring1][#Branch2][C][Ring1][S][=O]
InChI: InChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3
Topological polar surface area: 89.9
XLogP: 3.1
The molecule is a CDP-D-glucose(2-) having alpha-configuration at the anomeric centre. Major microspecies at pH 7.3. It is a CDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a CDP-alpha-D-glucose.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][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][O][O][C][Branch1][C][O-1][=N][Ring2][Ring2][Ring1]
InChI: InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
Topological polar surface area: 307.0
XLogP: -6.6
The molecule is a phosphatidylcholine 36:6 in which the acyl groups at positions 1 and 2 tetradecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine 36:6 and a tetradecanoate ester. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,31,33,42H,6-7,9,11-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 11.4