ent-Copalyl diphosphate (CHEM023753)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:16:26 UTC
Update Date2016-11-09 01:17:46 UTC
Accession NumberCHEM023753
Identification
Common Nameent-Copalyl diphosphate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-Copalyl diphosphateChEBI
5alpha,9alpha,10beta-Labda-8(20),13-dien-15-yl diphosphateChEBI
ent-Copalyl diphosphateChEBI
(-)-Copalyl diphosphoric acidGenerator
5a,9a,10b-Labda-8(20),13-dien-15-yl diphosphateGenerator
5a,9a,10b-Labda-8(20),13-dien-15-yl diphosphoric acidGenerator
5alpha,9alpha,10beta-Labda-8(20),13-dien-15-yl diphosphoric acidGenerator
5Α,9α,10β-labda-8(20),13-dien-15-yl diphosphateGenerator
5Α,9α,10β-labda-8(20),13-dien-15-yl diphosphoric acidGenerator
ent-Copalyl diphosphoric acidGenerator
5b,9a,10a-Labda-8(20),13-dien-15-yl diphosphateGenerator
5b,9a,10a-Labda-8(20),13-dien-15-yl diphosphoric acidGenerator
5beta,9alpha,10alpha-Labda-8(20),13-dien-15-yl diphosphoric acidGenerator
5Β,9α,10α-labda-8(20),13-dien-15-yl diphosphateGenerator
5Β,9α,10α-labda-8(20),13-dien-15-yl diphosphoric acidGenerator
Chemical FormulaC20H36O7P2
Average Molecular Mass450.443 g/mol
Monoisotopic Mass450.194 g/mol
CAS Registry NumberNot Available
IUPAC Name[({[(2E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional Name(-)-copalyl diphosphate
SMILESC\C(CC[C@@H]1C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C)=C/COP(O)(=O)OP(O)(O)=O
InChI IdentifierInChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1
InChI KeyJCAIWDXKLCEQEO-PGHZQYBFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Labdane diterpenoid
  • Organic pyrophosphate
  • Isoprenoid phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP3.5ALOGPS
logP4.61ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity113.8 m³·mol⁻¹ChemAxon
Polarizability46.29 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-1193500000-80a53ed3a92a780875baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3191000000-da862b04ee01c61432bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4290100000-2ef67da8849f6a703b64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0400900000-e5209376f39e253d9b1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-7900100000-cf4dafa1e7f4a394a34aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-bcbcba34c5e4d576fad7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0033900000-543a6e6718b9453fbf16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-3292000000-26d74184f1f7cde25cacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-3890000000-37fb73038cc4395923d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-582b037b919c4a7e747fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-9005800000-b235dd3d2631989202f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
MSMass Spectrum (Electron Ionization)Not AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0301826
FooDB IDFDB001467
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4444419
ChEBI ID28151
PubChem Compound IDNot Available
Kegg Compound IDC06089
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available