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Record Information
Version2.0
Created at2024-09-11 23:45:02 UTC
Updated at2024-09-11 23:45:02 UTC
NP-MRD IDNP0339829
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-hydroxyadipyl-CoA
Description3-Hydroxyadipyl-CoA belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. 3-hydroxyadipyl-CoA was first documented in 2015 (PMID: 26189483). Based on a literature review a small amount of articles have been published on 3-hydroxyadipyl-CoA (PMID: 34348702) (PMID: 30885326).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H39N7O20P3S
Average Mass906.6200 Da
Monoisotopic Mass906.12109 Da
IUPAC Name6-({2-[3-(4-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanamido)propanamido]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate
Traditional Name6-{[2-(3-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy(oxido)phosphoryl)oxy]-2-hydroxy-3,3-dimethylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoate
CAS Registry NumberNot Available
SMILES
CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O
InChI Identifier
InChI=1/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5
InChI KeyOTEACGAEDCIMBS-UHFFFAOYNA-I
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-hydroxyacyl 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
  • Medium-chain hydroxy acid
  • Purine
  • Medium-chain fatty acid
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Thia fatty acid
  • Fatty acid
  • Fatty amide
  • Imidolactam
  • Alkyl phosphate
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Amino acid
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Azacycle
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Primary amine
  • Organic oxide
  • Alcohol
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-6.6ChemAxon
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area435.31 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity200.17 m³·mol⁻¹ChemAxon
Polarizability80.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shin JH, Andersen AJC, Achterberg P, Olsson L: Exploring functionality of the reverse beta-oxidation pathway in Corynebacterium glutamicum for production of adipic acid. Microb Cell Fact. 2021 Aug 4;20(1):155. doi: 10.1186/s12934-021-01647-7. [PubMed:34348702 ]
  2. Yang J, Lu Y, Zhao Y, Bai Z, Ma Z, Deng Y: Site-directed mutation to improve the enzymatic activity of 5-carboxy-2-pentenoyl-CoA reductase for enhancing adipic acid biosynthesis. Enzyme Microb Technol. 2019 Jun;125:6-12. doi: 10.1016/j.enzmictec.2019.02.006. Epub 2019 Feb 16. [PubMed:30885326 ]
  3. Deng Y, Mao Y: Production of adipic acid by the native-occurring pathway in Thermobifida fusca B6. J Appl Microbiol. 2015 Oct;119(4):1057-63. doi: 10.1111/jam.12905. Epub 2015 Aug 21. [PubMed:26189483 ]