Np mrd loader

Record Information
Version2.0
Created at2024-09-12 08:41:00 UTC
Updated at2024-09-12 08:41:00 UTC
NP-MRD IDNP0341334
Secondary Accession NumbersNone
Natural Product Identification
Common Name5Z,13Z-Docosadienoic acid
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
5Z,13Z-DocosadienoateGenerator
(6Z,13Z)-Docosa-6,13-dienoateGenerator
Chemical FormulaC22H40O2
Average Mass336.5600 Da
Monoisotopic Mass336.30283 Da
IUPAC Name(6Z,13Z)-docosa-6,13-dienoic acid
Traditional Name(6Z,13Z)-docosa-6,13-dienoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCC\C=C/CCCCC(O)=O
InChI Identifier
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,16-17H,2-8,11-15,18-21H2,1H3,(H,23,24)/b10-9-,17-16-
InChI KeyILJOFPXBYTXXCP-PWTUJKELSA-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
logP8.56ALOGPS
logP8.2ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity106.92 m³·mol⁻¹ChemAxon
Polarizability44.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 References