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Showing Compound (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA (FDB029089)

Record Information
Version1.0
Creation date2011-09-21 01:49:57 UTC
Update date2015-07-21 06:59:37 UTC
Primary IDFDB029089
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA
Description(4R,8R,12R)-trimethyl-2E-tridecenoyl-CoA is an acy-CoA with (4R,8R,12R)-trimethyl-2E-tridecenoate moiety. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid inside living cells. The compound undergoes beta oxidation, forming one or more molecules of acetyl-CoA. This, in turn, enters the citric acid cycle, eventually forming several molecules of ATP. [HMDB]
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(2E,4R,8R)-4,8,12-Trimethyl-tridecenoyl-CoAHMDB
(2E,4R,8R)-4,8,12-Trimethyl-tridecenoyl-coenzyme AHMDB
(4R,8R)-4,8,12-Trimethyl-trans-2-tridecenoyl-CoAHMDB
(4R,8R)-4,8,12-Trimethyl-trans-2-tridecenoyl-coenzyme AHMDB
(4R,8R,12)-Trimethyl-(2E)-tridecenoyl-CoAHMDB
(4R,8R,12)-Trimethyl-(2E)-tridecenoyl-coenzyme AHMDB
(2E,4R,8R)-4,8,12-trimethyl-tridecenoyl-CoAhmdb
(2E,4R,8R)-4,8,12-trimethyl-tridecenoyl-Coenzyme Ahmdb
(4R,8R,12)-trimethyl-(2E)-tridecenoyl-CoAhmdb
(4R,8R,12)-trimethyl-(2E)-tridecenoyl-Coenzyme Ahmdb
(4R,8R)-4,8,12-trimethyl-trans-2-tridecenoyl-CoAhmdb
(4R,8R)-4,8,12-trimethyl-trans-2-tridecenoyl-Coenzyme Ahmdb
Predicted Properties
PropertyValueSource
Water Solubility1.7 g/LALOGPS
logP2.86ALOGPS
logP-0.74ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area374.95 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity233.1 m³·mol⁻¹ChemAxon
Polarizability97.94 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC37H60N7O17P3S
IUPAC name3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E,4S,8S)-4,8,12-trimethyltridec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
InChI IdentifierInChI=1S/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b14-13+/t24-,25-,26+,30-,31-,32?,36+/m0/s1
InChI KeyXDRCVDXWYZRMDN-BFEXNXLWSA-J
Isomeric SMILESCC(C)CCC[C@H](C)CCC[C@H](C)\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
Average Molecular Weight999.895
Monoisotopic Molecular Weight999.297923755
Classification
Description Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 2-enoyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Sesquiterpenoid
  • Farsesane sesquiterpenoid
  • Glycosyl compound
  • N-glycosyl compound
  • Beta amino acid or derivatives
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Phosphoric acid ester
  • Alkyl phosphate
  • Pyrimidine
  • Tetrahydrofuran
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Carbothioic s-ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Amino acid or derivatives
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Amine
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481434
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12480
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference