3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA (PAMDB120596)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120596
Identification
Name: 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C34H50N7O20P3S
Average Molecular Weight: 1001.785
Monoisotopic Molecular Weight: 1005.2357
InChI Key: GXYIOJONRQGUCV-SWBALSFASA-J
InChI:InChI=1S/C34H54N7O20P3S/c1-33(2,28(48)31(49)37-9-7-22(45)36-10-11-65-23(46)12-19(43)24-17-4-5-21(44)34(17,3)8-6-18(24)42)14-58-64(55,56)61-63(53,54)57-13-20-27(60-62(50,51)52)26(47)32(59-20)41-16-40-25-29(35)38-15-39-30(25)41/h15-20,24,26-28,32,42-43,47-48H,4-14H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/p-4/t17-,18+,19?,20+,24-,26+,27+,28-,32+,34-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C1(C(O)CCC2(C)(C(=O)CC[CH]12)))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 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
  • Imidolactam
  • Alkyl phosphate
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Pyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Azole
  • Cyclic alcohol
  • Imidazole
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Ketone
  • Carbothioic s-ester
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Azacycle
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Thiocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Primary amine
  • Alcohol
  • Amine
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CPD-13757)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass1001.7839ChemAxon
logP2.2878ChemAxon
H-bond acceptors27ChemAxon
H-bond donors7ChemAxon
Rotatable bonds25ChemAxon
PSA487.2100ChemAxon
RO5 violations3ChemAxon
RO3 violations5ChemAxon
Refractivity217.2985ChemAxon
Atoms115ChemAxon
Rings5ChemAxon
Heavy atoms65ChemAxon
Hydrogen atoms50ChemAxon
Heteroatoms31ChemAxon
N/O atoms27ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers10ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers10ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA + NAD+ → 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-oxopropanoyl-CoA + NADH + Hydrogen ion
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA → (2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA + Water
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
BioCycCPD-13757