Compound Identification
SMILES
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C
InChIKey
InChIKey=DABYNUYNLLSQQV-UHFFFAOYSA-J
Formula
C45H68N7O20P3S
Mass
1152.05
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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Class
Fatty Acyls
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Subclass
Fatty acyl thioesters
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Level 5
Acyl CoAs
- Level 6 2,3,4-saturated fatty acyl CoAs
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Level 5
Acyl CoAs
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Subclass
Fatty acyl thioesters
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Class
Fatty Acyls
-
Superclass
Lipids and lipid-like molecules
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acyl thioesters
Intermediate Tree Nodes
Acyl CoAs
Direct Parent
2,3,4-saturated fatty acyl CoAs
Alternative Parents
Coenzyme A and derivatives Steroidal glycosides Purine ribonucleoside diphosphates Dihydroxy bile acids, alcohols and derivatives 12-hydroxysteroids 3-oxosteroids 7-hydroxysteroids Ribonucleoside 3'-phosphates Pentose phosphates Beta amino acids and derivatives Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Alkyl phosphates N-substituted imidazoles N-acyl amines Imidolactams Tetrahydrofurans Heteroaromatic compounds Thioesters Secondary carboxylic acid amides Carbothioic S-esters Secondary alcohols Cyclic alcohols and derivatives Cyclic ketones Azacyclic compounds Sulfenyl compounds Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Primary amines Organic anions
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coenzyme a or derivatives - Purine ribonucleoside 3',5'-bisphosphate - Purine ribonucleoside bisphosphate - Purine ribonucleoside diphosphate - Steroidal glycoside - Dihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - Cholane-skeleton - Bile acid, alcohol, or derivatives - 3-oxosteroid - 12-hydroxysteroid - Hydroxysteroid - Oxosteroid - 7-hydroxysteroid - Steroid - Ribonucleoside 3'-phosphate - Pentose phosphate - Pentose-5-phosphate - Beta amino acid or derivatives - Glycosyl compound - N-glycosyl compound - Organic pyrophosphate - 6-aminopurine - Monosaccharide phosphate - Imidazopyrimidine - Purine - Aminopyrimidine - N-substituted imidazole - Organic phosphoric acid derivative - Alkyl phosphate - Fatty amide - N-acyl-amine - Pyrimidine - Monosaccharide - Imidolactam - Phosphoric acid ester - Cyclic alcohol - Azole - Tetrahydrofuran - Imidazole - Heteroaromatic compound - Cyclic ketone - Amino acid or derivatives - Thiocarboxylic acid ester - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carbothioic s-ester - Ketone - Sulfenyl compound - Thiocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Amine - Primary amine - Organic anion - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
External Descriptors
META CYC (3-OXO-CHOLYL-COA) : a small molecule