Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110092
Identification
Name: 1,4-dihydroxy-2-naphthoyl-CoA
Description:Not Available
Structure
Thumb
Synonyms:
  • 1,4-dihydroxy-2-naphthoate-CoA
  • DHNA-CoA
Chemical Formula: C32H38N7O19P3S
Average Molecular Weight: 953.1469024245
Monoisotopic Molecular Weight: 953.1469024245
InChI Key: PYTINLGPKDJURZ-HSJNEKGZSA-J
InChI: InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C)(C(O)C(=O)NCCC(=O)NCCSC(C2(C=C(O)C1(=CC=CC=C1C(O)=2)))=O)COP(=O)(OP(=O)(OCC3(C(OP([O-])(=O)[O-])C(O)C(O3)N5(C4(=C(C(N)=NC=N4)N=C5))))[O-])[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent Acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Ribonucleoside 3'-phosphate
  • 2-naphthalenecarboxylic acid or derivatives
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 1-naphthol
  • 6-aminopurine
  • Salicylic acid or derivatives
  • Organic pyrophosphate
  • Naphthalene
  • Monosaccharide phosphate
  • Thiobenzoic acid or derivatives
  • Imidazopyrimidine
  • Purine
  • Hydroquinone
  • Aminopyrimidine
  • 1-hydroxy-2-unsubstituted benzenoid
  • N-substituted imidazole
  • Fatty amide
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • N-acyl-amine
  • Benzenoid
  • Monosaccharide
  • Imidolactam
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Vinylogous acid
  • Tetrahydrofuran
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Azacycle
  • Oxacycle
  • Primary amine
  • Organosulfur compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CPD-9925)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass949.6676ChemAxon
logP3.6587ChemAxon
H-bond acceptors26ChemAxon
H-bond donors7ChemAxon
Rotatable bonds23ChemAxon
PSA470.1400ChemAxon
RO5 violations3ChemAxon
RO3 violations6ChemAxon
Refractivity207.8394ChemAxon
Atoms100ChemAxon
Rings5ChemAxon
Heavy atoms62ChemAxon
Hydrogen atoms38ChemAxon
Heteroatoms30ChemAxon
N/O atoms26ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers5ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers5ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPD-9925