DeepMet

Record Information
HMDB Status	expected
Creation Date	2024-02-21 01:04:02 UTC
Update Date	2025-03-21 19:02:32 UTC
HMDB ID	HMDB0002289
Metabolite Identification
DeepMet ID	DMID00213640
Name	2-trans,4-trans-Octadienoyl-CoA
Frequency	10.3
Structure
Chemical Formula	C₂₉H₄₆N₇O₁₇P₃S
Molecular Mass	889.1884
SMILES	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChI Key	HOQIPZYVEOMJGX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	lipids and lipid-like molecules
Class	fatty acyls
Subclass	fatty acyl thioesters
Direct Parent	acyl coas
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	azacyclic compounds beta amino acids and derivatives carbonyl compounds carbothioic s-esters carboxylic acids and derivatives coenzyme a and derivatives heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-acyl amines n-substituted imidazoles organic oxides organic pyrophosphates organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purine ribonucleoside diphosphates purines and purine derivatives pyrimidines and pyrimidine derivatives ribonucleoside 3'-phosphates secondary alcohols secondary carboxylic acid amides sulfenyl compounds tetrahydrofurans thioesters thiolactones
Substituents	amino acid or derivatives monosaccharide pentose-5-phosphate imidazopyrimidine carbothioic s-ester saccharide purine ribonucleoside diphosphate organonitrogen compound organoheterocyclic compound alcohol sulfenyl compound azacycle thiocarboxylic acid ester heteroaromatic compound organic pyrophosphate secondary carboxylic acid amide monoalkyl phosphate hydrocarbon derivative primary amine amine coenzyme a or derivatives carbonyl group pentose phosphate fatty amide organosulfur compound carboxylic acid derivative pyrimidine organic oxide aromatic heteropolycyclic compound imidazole organopnictogen compound imidolactam thiolactone azole n-substituted imidazole purine ribonucleoside 3',5'-bisphosphate ribonucleoside 3'-phosphate thiocarboxylic acid or derivatives tetrahydrofuran carboxamide group n-acyl-amine beta amino acid or derivatives oxacycle organic oxygen compound phosphoric acid ester secondary alcohol purine organic nitrogen compound organic phosphoric acid derivative alkyl phosphate organooxygen compound

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