introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It derives from a (hydroxyimino)(phenyl)acetonitrile.
IUPAC name: (E)-N-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide
SMILES: CCOP(=S)(OCC)O/N=C(/C#N)c1ccccc1
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][/N][=C][Branch1][Ring1][/C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-
Topological polar surface area: 95.9
XLogP: 4.4
The molecule is a dTDP-4-acetamido-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose(2-).
IUPAC name: [(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: CC(O)=N[C@@H]1[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2O)O[C@@H]1C
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][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][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][O][C@@H1][Ring2][Ring1][P][C]
InChI: InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1
Topological polar surface area: 260.0
XLogP: -4.8
The molecule is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units. It has a role as an antimicrobial agent.
IUPAC name: (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES: CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][O][C]
InChI: InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1
Topological polar surface area: 140.0
XLogP: 7.6
The molecule is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h34,37,41H,6-33,35-36,38-40H2,1-5H3/b37-34-/t41-/m1/s1
Topological polar surface area: 94.1
XLogP: 15.1
The molecule is a diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a ketone and a member of phenols.
IUPAC name: (E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one
SMILES: O=C(CC/C=C/c1ccccc1)CCc1ccc(O)cc1
SELFIES: [O][=C][Branch1][=N][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+
Topological polar surface area: 37.3
XLogP: 4.0
The molecule is tetraanion of cis-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a monounsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a cis-tetradec-11-enoyl-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-[(Z)-tetradec-11-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\CCCCCCCCCC(=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-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/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/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5-/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 400.0
XLogP: -0.7
The molecule is a 2-methyl fatty acid anion that is the conjugate base of 2-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion, a fatty acid anion 19:0 and a long-chain fatty acid anion. It is a conjugate base of a 2-methyloctadecanoic acid.
IUPAC name: 2-methyloctadecanoate
SMILES: CCCCCCCCCCCCCCCCC(C)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1
Topological polar surface area: 40.1
XLogP: 9.4
The molecule is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a hydroxymethyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and a primary alcohol. It derives from a 7-deoxyloganetic acid.
IUPAC name: (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
SMILES: C[C@H]1CC[C@@H]2C(CO)=CO[C@@H](O)[C@@H]21
SELFIES: [C][C@H1][C][C][C@@H1][C][Branch1][Ring1][C][O][=C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][Ring1][N]
InChI: InChI=1S/C10H16O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h5-6,8-12H,2-4H2,1H3/t6-,8+,9+,10+/m0/s1
Topological polar surface area: 49.7
XLogP: 0.6
The molecule is a phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines, a N-alkylpiperazine, a N-(2-hydroxyethyl)piperazine and an organochlorine compound. It derives from a hydride of a 10H-phenothiazine.
IUPAC name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
SMILES: OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
SELFIES: [O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
Topological polar surface area: 55.2
XLogP: 4.2
The molecule is an organosilanol in which silicon is bonded to a single hydroxy function and to three phenyl groups. It derives from a hydride of a silanol.
IUPAC name: hydroxy(triphenyl)silane
SMILES: O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
SELFIES: [O][Si][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H
Topological polar surface area: 20.2
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohex-1-ene-1-carboxylic acid. It is a conjugate acid of a cyclohex-1-ene-1-carbonyl-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] cyclohexene-1-carbothioate
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)C1=CCCCC1
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][Ring1][=Branch1]
InChI: InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -3.7
The molecule is a binaphthopyran resulting from the oxidative coupling at position 8 of two molecules of monapinone E. It is a binaphthopyran and a naphtho-alpha-pyrone. It derives from a monapinone E.
IUPAC name: (3S)-8-[(3S)-9,10-dihydroxy-7-methoxy-1-oxo-3-[(2R,4R)-2,4,9-trihydroxynonyl]-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3-[(2R,4R)-2,4,9-trihydroxynonyl]-3,4-dihydrobenzo[g]isochromen-1-one
SMILES: COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)O[C@H](C[C@H](O)C[C@H](O)CCCCCO)C4)C(=O)O[C@H](C[C@H](O)C[C@H](O)CCCCCO)C3
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch2][=Branch1][Ring1][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=Branch1][N][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][=N][O][C][=Branch1][C][=O][O][C@H1][Branch1][P][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][O][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][P][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][O][C][Ring2][Branch1][Branch2]
InChI: InChI=1S/C46H58O16/c1-59-33-17-25-13-23-15-31(21-29(51)19-27(49)9-5-3-7-11-47)61-45(57)37(23)41(53)35(25)43(55)39(33)40-34(60-2)18-26-14-24-16-32(22-30(52)20-28(50)10-6-4-8-12-48)62-46(58)38(24)42(54)36(26)44(40)56/h13-14,17-18,27-32,47-56H,3-12,15-16,19-22H2,1-2H3/t27-,28-,29-,30-,31+,32+/m1/s1
Topological polar surface area: 273.0
XLogP: 6.0
The molecule is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a butan-4-olide, a limonoid, a pentacyclic triterpenoid and a secondary alcohol. It derives from a tiglic acid.
IUPAC name: [(1R,2R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16-acetyloxy-18-hydroxy-1,5,10,15-tetramethyl-7-oxo-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](O)[C@@](C)([C@@H]23)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3[C@H]3COC(=O)C3)[C@]12C
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C@@H1][O][C][C@][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C@@H1][Ring1][S][Ring1][=N][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C@][Ring2][Ring2][C][Ring1][P][C]
InChI: InChI=1S/C33H44O9/c1-8-16(2)29(38)42-28-26-27-31(5,15-40-26)23(41-17(3)34)13-22(36)33(27,7)20-9-10-30(4)21(32(20,28)6)12-19(35)25(30)18-11-24(37)39-14-18/h8,12,18,20,22-23,25-28,36H,9-11,13-15H2,1-7H3/b16-8+/t18-,20+,22+,23-,25-,26-,27+,28-,30-,31-,32-,33+/m1/s1
Topological polar surface area: 125.0
XLogP: 3.7
The molecule is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 16(S)-glutathionyl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.
IUPAC name: (4Z,7Z,16S,17R,19Z)-16-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-17-hydroxydocosa-4,7,10,12,14,19-hexaenoate
SMILES: CC/C=C\C[C@@H](O)[C@H](C=CC=CC=CC/C=C\C/C=C\CCC(=O)[O-])SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C32H47N3O9S/c1-2-3-14-17-26(36)27(18-15-12-10-8-6-4-5-7-9-11-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3,5-8,10-15,18,24-27,36H,2,4,9,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/p-2/b7-5-,8-6?,12-10?,13-11-,14-3-,18-15?/t24-,25-,26+,27-/m0/s1
Topological polar surface area: 252.0
XLogP: 2.4
The molecule is a trisaccharide consisting of two beta-D-glucopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-D-galactose.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.9
The molecule is a 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodocosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It derives from a 3-oxodocosanoic acid. It is a conjugate acid of a 3-oxodocosanoyl-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] 3-oxodocosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCC(=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][=Branch1][C][=O][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/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 406.0
XLogP: 3.7
The molecule is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a hydroxyisoflavone. It derives from an isoflavone.
IUPAC name: 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES: O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
SELFIES: [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][Branch2][Ring1][Ring2][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][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][C]
InChI: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
Topological polar surface area: 157.0
XLogP: 0.0
The molecule is a pyridinium ion that is L-alanine in which a methyl hydrogen is replaced by a 3,4-dioxidopyridinium-1-yl group. It is a conjugate acid of a 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-) and a 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion.
IUPAC name: (2S)-2-amino-3-(3,4-dihydroxypyridin-1-ium-1-yl)propanoic acid
SMILES: [NH3+][C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
SELFIES: [NH3+1][C@@H1][Branch1][S][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/p+1/t5-/m0/s1
Topological polar surface area: 108.0
XLogP: -3.4
The molecule is a corticosteroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 20-oxo steroid, an acetate ester, a spiroketal and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.
IUPAC name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxoethyl] acetate
SMILES: CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][C@@H1][Ring1][=Branch2][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][N][C]
InChI: InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1
Topological polar surface area: 99.1
XLogP: 3.6
The molecule is a guanidinium ion that is the conjugate acid of 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol; major species at pH 7.3. It is a conjugate acid of a 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol.
IUPAC name: diaminomethylidene-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]azanium
SMILES: NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O
SELFIES: [N][C][=Branch1][C][=NH2+1][N][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m0/s1
Topological polar surface area: 164.0
XLogP: -4.2
The molecule is the (1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is a conjugate base of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
IUPAC name: (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILES: O=C([O-])[C@]1(O)C=CC=C[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@][Branch1][C][O][C][=C][C][=C][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m1/s1
Topological polar surface area: 80.6
XLogP: 0.7
The molecule is a glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the beta-xylosyl glycoside (BXG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an epitope. It is a glycoside and a xylose derivative. It derives from a beta-D-xylose.
IUPAC name: (2R,3R,4S,5R)-2-(4-aminobutoxy)oxane-3,4,5-triol
SMILES: NCCCCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [N][C][C][C][C][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C9H19NO5/c10-3-1-2-4-14-9-8(13)7(12)6(11)5-15-9/h6-9,11-13H,1-5,10H2/t6-,7+,8-,9-/m1/s1
Topological polar surface area: 105.0
XLogP: -2.2
The molecule is a 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a heptanoic acid.
IUPAC name: 3-hydroxyheptanoic acid
SMILES: CCCCC(O)CC(=O)O
SELFIES: [C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14O3/c1-2-3-4-6(8)5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
Topological polar surface area: 57.5
XLogP: 0.9