introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypentanoic acid. It is a 3-hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a (S)-3-hydroxypentanoic acid. It is a conjugate acid of a (S)-3-hydroxypentanoyl-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] (3S)-3-hydroxypentanethioate
SMILES: CC[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@H1][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/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,15+,19+,20+,21-,25+/m0/s1
Topological polar surface area: 409.0
XLogP: -5.4
The molecule is a ketohexose monophosphate that is 3-dehydro-D-glucose having the monophosphate group located at position 6. It derives from a D-glucopyranose. It is a conjugate acid of a 3-dehydro-D-glucose-6-phosphate(2-).
IUPAC name: [(2R,3R,5S)-3,5,6-trihydroxy-4-oxooxan-2-yl]methyl dihydrogen phosphate
SMILES: O=C1[C@@H](O)C(O)O[C@H](COP(=O)(O)O)[C@H]1O
SELFIES: [O][=C][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/t2-,3-,5-,6?/m1/s1
Topological polar surface area: 154.0
XLogP: -3.8
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 (2E,5Z)-tetradecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5Z)-tetradecadienoyl-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] (2E,5Z)-tetradeca-2,5-dienethioate
SMILES: CCCCCCCC/C=C\C/C=C/C(=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/C35H58N7O17P3S/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/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 389.0
XLogP: -0.2
The molecule is a trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5. It has a role as an astringent, a cyclooxygenase 2 inhibitor, a plant metabolite, an antioxidant, an antineoplastic agent, a human xenobiotic metabolite, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor and an apoptosis inducer. It is a conjugate acid of a gallate.
IUPAC name: 3,4,5-trihydroxybenzoic acid
SMILES: O=C(O)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
Topological polar surface area: 98.0
XLogP: 0.7
The molecule is a norlignan that is pentane-1,4-diene in which a hydrogen at position 1 and a hydrogen at position 3 are replaced by p-hydroxyphenyl groups. The isomer in which the 1,2-disubstituted double bond has Z configuration is known as nyasol; the corresponding E isomer is hinokiresinol. It has a role as a plant metabolite. It is a norlignan, a polyphenol and an olefinic compound.
IUPAC name: 4-[3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
SMILES: C=CC(C=Cc1ccc(O)cc1)c1ccc(O)cc1
SELFIES: [C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2
Topological polar surface area: 40.5
XLogP: 4.4
The molecule is an amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@@H1][Ring2][Branch1][#C][O]
InChI: InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-30-21(51)14(6-42)62-35(26(30)56)64-27-15(7-43)63-33(18(22(27)52)39-10(2)46)66-31-25(55)32(57)60-16(8-44)28(31)65-34-24(54)23(53)20(50)13(5-41)61-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+,33-,34-,35-,37-/m0/s1
Topological polar surface area: 502.0
XLogP: -10.9
The molecule is a member of the class of isocoumarins isolated from the marine fungus Alternaria tenuis and has been shown to exhibit cytotoxic activities. It has a role as an antineoplastic agent, a marine metabolite and a fungal metabolite. It is a member of isocoumarins, a secondary alcohol, a tertiary alcohol and a monocarboxylic acid amide.
IUPAC name: (2S,3S)-2,3-dihydroxy-3-[(3S,5S)-2-hydroxy-2,3-dimethyl-7-oxo-1,4-oxazepan-5-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]propanamide
SMILES: CC(C)C[C@H](N=C(O)[C@@H](O)[C@@H](O)[C@@H]1CC(=O)OC(C)(O)[C@H](C)N1)[C@@H]1Cc2cccc(O)c2C(=O)O1
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][N][Ring1][O][C@@H1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N]
InChI: InChI=1S/C24H34N2O9/c1-11(2)8-14(17-9-13-6-5-7-16(27)19(13)23(32)34-17)26-22(31)21(30)20(29)15-10-18(28)35-24(4,33)12(3)25-15/h5-7,11-12,14-15,17,20-21,25,27,29-30,33H,8-10H2,1-4H3,(H,26,31)/t12-,14-,15-,17-,20-,21-,24?/m0/s1
Topological polar surface area: 175.0
XLogP: 1.2
The molecule is a diacylglycerol 38:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and docosanoyl respectively. It is a diacylglycerol 38:0 and a 1,2-diacyl-sn-glycerol. It derives from a hexadecanoic acid and a docosanoic acid.
IUPAC name: [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] docosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
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][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1
Topological polar surface area: 72.8
XLogP: 17.3
The molecule is a carbohydrate acid anion arising from deprotonation of both carboxy groups of 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid; major species at pH 7.3. It is a carbohydrate acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxylato-2,4,5-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C([O-])[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@H1][O][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1
Topological polar surface area: 229.0
XLogP: -2.4
The molecule is a monovalent inorganic anion that consists of vanadic acid where one of the three OH groups has been deprotonated. It has a role as a cofactor. It is a vanadium oxoanion and a monovalent inorganic anion. It is a conjugate base of a vanadic acid. It is a conjugate acid of a hydrogenvanadate.
IUPAC name: dihydroxy-oxido-oxovanadium
SMILES: [O-].[OH-].[OH-].[O].[V+2]
SELFIES: [O-1].[OH1-1].[OH1-1].[OH0].[V+2]
InChI: InChI=1S/2H2O.2O.V/h2*1H2;;;/q;;;-1;+2/p-2
Topological polar surface area: 80.6
The molecule is a hydrochloride resulting from the reaction of equimolar amounts of quinapril and hydrogen chloride. A prodrug for quinaprilat hydrochloride (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme inhibitor (ACE inhibitor) for the treatment of hypertension and congestive heart failure. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a quinapril(1+).
IUPAC name: (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
SELFIES: [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O].[Cl]
InChI: InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1
Topological polar surface area: 95.9
The molecule is a morphinane alkaloid that is a hydrogenated ketone derivative of morphine. A semi-synthetic drug, it is a centrally acting pain medication of the opioid class. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is a morphinane alkaloid and an organic heteropentacyclic compound. It derives from a hydride of a morphinan.
IUPAC name: (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
SELFIES: [C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@H1][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][Ring1][#C]
InChI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1
Topological polar surface area: 49.8
XLogP: 1.8
The molecule is a triterpenoid saponin that has hederagenin as the sapogenin. It has been isolated from the stem barks of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is an acetate ester, a pentacyclic triterpenoid, a primary alcohol and a triterpenoid saponin. It derives from a hederagenin. It derives from a hydride of an oleanane.
IUPAC name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@]2(C)CO)OC[C@@H]1OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][=C][O][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][Branch2][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch2][=Branch1][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O][C][C][C@][Ring2][Ring2][#C][Ring2][Branch1][Ring2][C][C@][Ring2][Branch1][=C][Branch1][C][C][C][O][O][C][C@@H1][Ring2][=Branch1][=Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C57H90O24/c1-25-36(62)38(64)41(67)49(74-25)80-45-30(21-58)77-47(43(69)40(45)66)72-22-31-37(63)39(65)42(68)50(78-31)81-51(71)57-18-16-52(4,5)20-29(57)28-10-11-34-53(6)14-13-35(54(7,24-59)33(53)12-15-56(34,9)55(28,8)17-19-57)79-48-44(70)46(76-27(3)61)32(23-73-48)75-26(2)60/h10,25,29-50,58-59,62-70H,11-24H2,1-9H3/t25-,29-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50-,53-,54-,55+,56+,57-/m0/s1
Topological polar surface area: 366.0
XLogP: 0.3
The molecule is a phosphatidylinositol 28:0 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl (hexadecanoyl) and lauroyl (dodecanoyl) respectively. It is a phosphatidylinositol 28:0(1-) and a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol.
IUPAC name: [(2R)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H71O13P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-17-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/p-1/t29-,32?,33-,34+,35-,36-,37?/m1/s1
Topological polar surface area: 212.0
XLogP: 8.0
The molecule is a 4-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a nicotinic acid. It is a conjugate acid of a 1,4,5,6-tetrahydro-6-oxonicotinate.
IUPAC name: 2-oxo-3,4-dihydro-1H-pyridine-5-carboxylic acid
SMILES: O=C(O)C1=CN=C(O)CC1
SELFIES: [O][=C][Branch1][C][O][C][=C][N][=C][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)
Topological polar surface area: 66.4
XLogP: -0.8
The molecule is a dipeptide composed of glycine and L-leucine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-leucine. It is a tautomer of a glycyl-L-leucine zwitterion.
IUPAC name: (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)CN)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
Topological polar surface area: 92.4
XLogP: -2.3
The molecule is the maleic acid salt of enalapril. It contains one molecule of maleic acid for each molecule of enalapril. Following oral administration, the ethyl ester group of enalapril is hydrolysed to afford the corresponding carboxylic acid, enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor. Enalapril is thus a prodrug for enalaprilat (which, unlike enalapril, is not absorbed by mouth), and its maleate is used in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a prodrug. It contains an enalapril.
IUPAC name: (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O
SELFIES: [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-,17-;/m0./s1
Topological polar surface area: 171.0
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-hex-4-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an (E)-hex-4-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-hex-4-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C/C=C/CCC(=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][=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/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-5,14-16,20-22,26,37-38H,6-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b5-4+/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 400.0
XLogP: -4.7
The molecule is a diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-13(16) and C-14. It derives from a hydride of a labdane.
IUPAC name: (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILES: C=CC(=C)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
SELFIES: [C][=C][C][=Branch1][C][=C][C][C][C@H1][C][=Branch1][C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][=N][Ring1][Branch2][C]
InChI: InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1
Topological polar surface area: 0.0
XLogP: 7.5
The molecule is a member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy group at position 7 is replaced by a hydroxy group. A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has a role as a metabolite. It derives from an orlandin.
IUPAC name: 8-(4,7-dimethoxy-5-methyl-2-oxochromen-8-yl)-7-hydroxy-4-methoxy-5-methylchromen-2-one
SMILES: COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(O)cc(C)c2c(OC)cc(=O)oc12
SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][#C][=Ring1][=Branch2]
InChI: InChI=1S/C23H20O8/c1-10-6-12(24)20(22-18(10)14(28-4)8-16(25)30-22)21-13(27-3)7-11(2)19-15(29-5)9-17(26)31-23(19)21/h6-9,24H,1-5H3
Topological polar surface area: 101.0
XLogP: 3.2
The molecule is major microspecies at pH 7.3 It is an organophosphate oxoanion and an organic phosphoramidate anion. It derives from a CDP(3-).
IUPAC name: amino-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(N)(=O)[O-])[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][Branch1][C][N][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][Branch1][C][O-1][=N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C9H16N4O10P2/c10-5-1-2-13(9(16)12-5)8-7(15)6(14)4(22-8)3-21-25(19,20)23-24(11,17)18/h1-2,4,6-8,14-15H,3H2,(H,19,20)(H2,10,12,16)(H3,11,17,18)/p-2/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 233.0
XLogP: -4.9
The molecule is a hydrochloride obtained by combining nimustine with one equivalent of hydrochloric acid. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an antineoplastic agent. It contains a nimustine(1+).
IUPAC name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride
SMILES: Cc1ncc(CN=C(O)N(CCCl)N=O)c(=N)[nH]1.Cl
SELFIES: [C][C][=N][C][=C][Branch1][#C][C][N][=C][Branch1][C][O][N][Branch1][Ring2][C][C][Cl][N][=O][C][=Branch1][C][=N][NH1][Ring1][P].[Cl]
InChI: InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H
Topological polar surface area: 114.0