introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a mycolic acid produced inter alia by Mycobacterium tuberculosis, the structure of which is heptacosanoic acid substituted at the alpha-carbon by a (14E)-33-hydroxy-1-[(icosan-2-yl)oxy]-1-oxotritriacont-14-en-33-yl chain.
IUPAC name: (E)-3-hydroxy-35-icosan-2-yloxy-35-oxo-2-pentacosylpentatriacont-21-enoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC
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][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][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][O][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-22-23-24-32-35-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-33-30-28-26-25-27-29-31-34-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-21-19-17-15-13-11-9-7-5-2/h29,31,76-78,81H,4-28,30,32-75H2,1-3H3,(H,83,84)/b31-29+
Topological polar surface area: 83.8
XLogP: 36.9
The molecule is a 3-oxo monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 6-acetamido-3-oxohexanoic acid.
IUPAC name: 6-acetamido-3-oxohexanoate
SMILES: CC([O-])=NCCCC(=O)CC(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1
Topological polar surface area: 86.3
XLogP: -0.1
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z,9Z)-octadecadienyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][/C][=C][\C][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][N]
InChI: InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,20-18-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1
Topological polar surface area: 117.0
XLogP: 10.0
The molecule is the phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an organic thiophosphate, a member of phosphocholines and a quaternary ammonium ion.
IUPAC name: 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium
SMILES: CCOP(=O)(OCC)SCC[N+](C)(C)C
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][S][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1
Topological polar surface area: 60.8
XLogP: 1.0
The molecule is guanosine with the hydrogen on the hydroxyl at position C-3' substituted with a methyl group. It has a role as a metabolite.
IUPAC name: 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
SMILES: CO[C@H]1[C@@H](O)[C@H](n2cnc3c(O)nc(=N)[nH]c32)O[C@@H]1CO
SELFIES: [C][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][P][C][O]
InChI: InChI=1S/C11H15N5O5/c1-20-7-4(2-17)21-10(6(7)18)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 144.0
XLogP: -1.9
The molecule is a hydrochloride resulting from the formal reaction of NSC 23766 with 3 mol eq. of hydrogen chloride. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, an apoptosis inducer and a muscarinic antagonist. It contains a NSC 23766.
IUPAC name: 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;trihydrochloride
SMILES: CCN(CC)CCCC(C)N=c1[nH]c(C)cc(=Nc2ccc3nc(C)cc(N)c3c2)[nH]1.Cl.Cl.Cl
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][=C][NH1][C][Branch1][C][C][=C][C][=Branch2][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][NH1][Ring2][Ring1][Ring2].[Cl].[Cl].[Cl]
InChI: InChI=1S/C24H35N7.3ClH/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22;;;/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30);3*1H
Topological polar surface area: 92.0
The molecule is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 7 and 3' positions, a methoxy group at the 4' position and a prenyl group at position 5'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones.
IUPAC name: 7-hydroxy-3-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]chromen-4-one
SMILES: COc1c(O)cc(-c2coc3cc(O)ccc3c2=O)cc1CC=C(C)C
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C21H20O5/c1-12(2)4-5-13-8-14(9-18(23)21(13)25-3)17-11-26-19-10-15(22)6-7-16(19)20(17)24/h4,6-11,22-23H,5H2,1-3H3
Topological polar surface area: 76.0
XLogP: 4.4
The molecule is a member of the class of 7-hydroxyisoflavones that is 7,4'-dihydroxyisoflavone substituted by a methoxy group at position 3'. It is isolated from the heart woods of Maackia amurensis subsp buergeri and Dalbergia louveli and exhibits antiplasmodial ativity. It has a role as a metabolite and an antiplasmodial drug. It is a methoxyisoflavone and a member of 7-hydroxyisoflavones.
IUPAC name: 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=C][C][=C][Ring2][Ring1][C][O]
InChI: InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3
Topological polar surface area: 76.0
XLogP: 2.4
The molecule is a monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It is a primary alcohol, a primary alpha-hydroxy ketone and a monohydroxyacetophenone.
IUPAC name: 2-hydroxy-1-phenylethanone
SMILES: O=C(CO)c1ccccc1
SELFIES: [O][=C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
Topological polar surface area: 37.3
XLogP: 1.1
The molecule is a member of alpha-cyclopiazonic acids. It is a conjugate acid of an alpha-cyclopiazonate. It is a tautomer of a (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one.
IUPAC name: (2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione
SMILES: C/C(O)=C1\C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O
SELFIES: [C][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C@@H1][C@H1][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring1][N][C][Branch1][C][C][Branch1][C][C][N][Ring1][P][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1
Topological polar surface area: 73.4
XLogP: 2.9
The molecule is the (6R)-stereoisomer of 5,10-methylenetetrahydrofolic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a (6R)-5,10-methylenetetrahydrofolate(2-).
IUPAC name: (2S)-2-[[4-[(6aR)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid
SMILES: N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C@@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C][N][Ring2][Ring1][N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1
Topological polar surface area: 190.0
XLogP: -0.5
The molecule is an amino hexasaccharide made up of three units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-4-[(2S,3R,4S,5S,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-4-[(2S,3R,4S,5S,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-carboxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@H](O[C@H]3C[C@](OC[C@H]4O[C@H](O[C@H]5C[C@](O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]5N=C(C)O)[C@H](O)[C@@H](O)[C@@H]4O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3N=C(C)O)[C@H](O)[C@@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][=Branch2][=Branch1][O][C][C@H1][O][C@H1][Branch2][#Branch1][P][O][C@H1][C][C@][Branch2][Branch1][O][O][C][C@H1][O][C@H1][Branch2][Ring2][=Branch1][O][C@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Ring1][S][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Ring2][Ring2][#C][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][N][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][=Branch1][=C][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/C51H83N3O40/c1-13(59)52-25-19(4-49(83,46(77)78)92-40(25)28(65)16(62)7-55)86-44-38(75)35(72)32(69)23(90-44)11-84-51(48(81)82)6-21(27(54-15(3)61)42(94-51)30(67)18(64)9-57)88-45-39(76)36(73)33(70)24(91-45)12-85-50(47(79)80)5-20(87-43-37(74)34(71)31(68)22(10-58)89-43)26(53-14(2)60)41(93-50)29(66)17(63)8-56/h16-45,55-58,62-76,83H,4-12H2,1-3H3,(H,52,59)(H,53,60)(H,54,61)(H,77,78)(H,79,80)(H,81,82)/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-/m1/s1
Topological polar surface area: 705.0
XLogP: -14.3
The molecule is an N-oleoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a margarate and an oleate. It is a conjugate base of a N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
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][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][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][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C57H110NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-55(59)58-50-51-65-68(62,63)66-53-54(67-57(61)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)52-64-56(60)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3,(H,58,59)(H,62,63)/p-1/b28-25-/t54-/m1/s1
Topological polar surface area: 140.0
XLogP: 21.3
The molecule is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol.
IUPAC name: [(2S)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)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][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9-/t22-,23-/m0/s1
Topological polar surface area: 143.0
XLogP: 4.4
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z)-3-hydroxyicosenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(Z,3R)-3-hydroxyicos-11-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCC[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][C][C][C][C][/C][=C][\C][C][C][C][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/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 421.0
XLogP: 1.2
The molecule is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-glucosyl-(1->4)-alpha-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: NCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [N][C][C][C][C][C][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C23H43NO16/c24-4-2-1-3-5-35-23-20(15(31)13(29)10(7-26)37-23)40-22-18(34)16(32)19(11(8-27)38-22)39-21-17(33)14(30)12(28)9(6-25)36-21/h9-23,25-34H,1-8,24H2/t9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-,20-,21+,22-,23+/m1/s1
Topological polar surface area: 284.0
XLogP: -5.7
The molecule is a member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a member of coumestans, a delta-lactone and a polyphenol. It derives from a coumestan.
IUPAC name: 3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
SMILES: O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
SELFIES: [O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=Ring1][#Branch2]
InChI: InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Topological polar surface area: 79.9
XLogP: 2.8
The molecule is the parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position. It has a role as a hapten and a Daphnia magna metabolite. It is a conjugate acid of a citrullinate.
IUPAC name: 2-amino-5-(carbamoylamino)pentanoic acid
SMILES: N=C(O)NCCCC(N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
Topological polar surface area: 118.0
XLogP: -4.3
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that is 2'deoxycytidine-5'-triphosphate substituted by a hydroxymethyl group at position 5. It derives from a CTP.
IUPAC name: [[(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1CO
SELFIES: [N][=C][N][=C][Branch1][C][O][N][Branch2][Ring2][=Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O][C][O]
InChI: InChI=1S/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Topological polar surface area: 268.0
XLogP: -5.8
The molecule is a fatty alcohol that is 1-hexanol substituted by a [5]-ladderane at position 6. It is a fatty alcohol and a ladderane.
IUPAC name: 6-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)hexan-1-ol
SMILES: OCCCCCCC1CC2C1C1C3C4CCC4C3C21
SELFIES: [O][C][C][C][C][C][C][C][C][C][C][Ring1][Ring2][C][C][C][C][C][C][Ring1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch2][Ring1][Branch2]
InChI: InChI=1S/C18H28O/c19-8-4-2-1-3-5-10-9-13-14(10)18-16-12-7-6-11(12)15(16)17(13)18/h10-19H,1-9H2
Topological polar surface area: 20.2
XLogP: 4.7
The molecule is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (R)-NADHX.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-[(2R)-5-carbamoyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=C([O-])C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H](O)CC1
SELFIES: [N][=C][Branch1][C][O-1][C][=C][N][Branch2][Branch1][S][C@@H1][O][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][O][C][C][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 344.0
XLogP: -6.5
The molecule is a lyxonate that is the conjugate base of L-lyxonic acid, obtained by the deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a L-lyxonic acid. It is an enantiomer of a D-lyxonate.
IUPAC name: (2R,3R,4S)-2,3,4,5-tetrahydroxypentanoate
SMILES: O=C([O-])[C@H](O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4+/m0/s1
Topological polar surface area: 121.0
XLogP: -1.6
The molecule is an organic molecular entity and a member of naphthalenes. It has a role as an antifungal agent and a fungal metabolite.
IUPAC name: (1S,6S,10R)-3-chloro-10-hydroxyspiro[11-oxatricyclo[4.4.1.01,6]undec-3-ene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,7-dione
SMILES: O=C1C(Cl)=CC2(Oc3cccc4cccc(c34)O2)[C@]23O[C@]12[C@H](O)CCC3=O
SELFIES: [O][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][=N][C@][O][C@][Ring2][Ring1][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C][C][C][Ring1][Branch2][=O]
InChI: InChI=1S/C20H13ClO6/c21-11-9-18(20-15(23)8-7-14(22)19(20,27-20)17(11)24)25-12-5-1-3-10-4-2-6-13(26-18)16(10)12/h1-6,9,14,22H,7-8H2/t14-,19-,20+/m1/s1
Topological polar surface area: 85.4
XLogP: 2.3