3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA (PAMDB120057)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120057
Identification
Name: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA
Description:Pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3-hydroxy-3-isohexenyl-glutaryl-CoA
Chemical Formula: C32H47N7O20P3S
Average Molecular Weight: 974.739
Monoisotopic Molecular Weight: 979.2201
InChI Key: ATTJZXQHBIJXLV-AWVQIHIZSA-I
InChI:InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t19-,24-,25-,26+,30-,32?/m1/s1
CAS number: Not Available
IUPAC Name:3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxylatomethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Traditional IUPAC Name: 3-[2-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-3-hydroxy-7-methyloct-6-enoic acid
SMILES:CC(C)=CCCC(O)(CC([O-])=O)CC(=O)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-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as 3-hydroxy-3-alkylglutaryl coas. These are alpha, omega dicarboxyacyl-CoA that result from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-alkylglutaric acid.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Lipids and lipid-like molecules
Sub ClassFatty Acyls
Direct Parent 3-hydroxy-3-alkylglutaryl 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
  • Aromatic monoterpenoid
  • 6-aminopurine
  • Bicyclic monoterpenoid
  • Monosaccharide phosphate
  • Monoterpenoid
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Medium-chain hydroxy acid
  • Purine
  • Medium-chain fatty acid
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Hydroxy fatty acid
  • Fatty acid
  • Imidolactam
  • Fatty amide
  • Alkyl phosphate
  • Unsaturated fatty acid
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Primary aromatic amine
  • Pyrimidine
  • Tertiary alcohol
  • Imidazole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Azole
  • Secondary alcohol
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Amino acid
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Carboxylic acid
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Primary amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:-5
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.46 mg/mLALOGPS
logP-0.02ALOGPS
logP-3.1ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.88ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area428.14 Å2ChemAxon
Rotatable Bond Count27ChemAxon
Refractivity218.47 m3·mol-1ChemAxon
Polarizability92.04 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA → 3-(4-methylpent-3-en-1-yl)-pent-2-enedioyl-CoA + Water
3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA → 7-methyl-3-oxooct-6-enoyl-CoA + acetate
Pathways:
Spectra
Spectra: Not Available
References
References:
  • Magrane M, Consortium U: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [21447597 ]
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
HMDBHMDB60372
CHEBI57341
PUBCHEM45266572
LIGAND-CPDC04675