Record Information Version
1.0 Update Date
1/22/2018 11:54:54 AM
Metabolite ID PAMDB110092
Identification Name:
1,4-dihydroxy-2-naphthoyl-CoA Description: Not Available
Structure
Synonyms:
1,4-dihydroxy-2-naphthoate-CoA
DHNA-CoA
Chemical Formula:
C32 H38 N7 O19 P3 S
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 Description This 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 Class Lipids and lipid-like molecules
Class
Fatty Acyls Sub Class Fatty 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
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
Links External Links:
This project is supported by
the University of Maryland ,
School of Pharmacy ,
Mass Spectrometry Center , a Waters Center of Excellence. The center is an NIH-investigator funded research and core facility that supports a wide range of cutting-edge metabolomic studies. The Center is supported through a center grant from the University of Maryland and NIH grants to its members. The PAMDB project is affiliated with
The Metabolomics Innovation Centre (TMIC) a leading metabolomics research and service center funded through Genome Alberta, Genome British Columbia and Genome Canada.
