Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:26:45 UTC
Updated at2024-09-11 23:26:46 UTC
NP-MRD IDNP0339766
Secondary Accession NumbersNone
Natural Product Identification
Common Nameε,ε-carotene-3-diol
Description Based on a literature review very few articles have been published on ε,ε-carotene-3-diol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC40H56O
Average Mass552.8870 Da
Monoisotopic Mass552.43312 Da
IUPAC Name3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-ol
Traditional Name3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-ol
CAS Registry NumberNot Available
SMILES
CC(C=CC=C(C)C=CC1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C
InChI Identifier
InChI=1/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,28,36-38,41H,15,27,29H2,1-10H3
InChI KeyOYMLZZKQOAPEGO-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP9.98ChemAxon
pKa (Strongest Acidic)18.22ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity193.66 m³·mol⁻¹ChemAxon
Polarizability71.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 ReferencesNot Available