3-hydroxy-5-cis-tetradecenoyl-CoA (PAMDB120417)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120417
Identification
Name: 3-hydroxy-5-cis-tetradecenoyl-CoA
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C35H56N7O18P3S
Average Molecular Weight: 987.845
Monoisotopic Molecular Weight: 991.29285
InChI Key: KJJPUIFALMAQPF-WUPZMBGVSA-J
InChI:InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b12-11-/t23?,24-,28-,29-,30+,34-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCCCCCCCC=CCC(O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent Long-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • N-substituted imidazole
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • N-acyl-amine
  • Monosaccharide
  • Pyrimidine
  • Fatty amide
  • Phosphoric acid ester
  • Imidolactam
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Primary amine
  • Organic oxide
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CPD0-1163)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight987.845 g/molPubChem
XLogP3-AA-1.6 PubChem
Hydrogen Bond Donor Count6 PubChem
Hydrogen Bond Acceptor Count23 PubChem
Rotatable Bond Count30 PubChem
Exact Mass987.262 g/molPubChem
Monoisotopic Mass987.262 g/molPubChem
Topological Polar Surface Area421 A^2PubChem
Heavy Atom Count64 PubChem
Formal Charge-4 PubChem
Complexity1640 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count1 PubChem
Defined Bond Stereocenter Count1 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
2-trans,5-cis-tetradecadienoyl-CoA + Water → 3-hydroxy-5-cis-tetradecenoyl-CoA
3-hydroxy-5-cis-tetradecenoyl-CoA + NAD+ → 3-keto-5-cis-tetradecenoyl-CoA + NADH + Hydrogen ion
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PUBCHEM25244729