Np mrd loader

Record Information
Version2.0
Created at2024-09-11 11:44:45 UTC
Updated at2024-09-11 11:44:46 UTC
NP-MRD IDNP0337643
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate
Description 1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate was first documented in 2022 (PMID: 35586248). Based on a literature review very few articles have been published on 1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate.
Structure
Thumb
Synonyms
ValueSource
1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoric acidGenerator
Chemical FormulaC39H69O8P
Average Mass696.9470 Da
Monoisotopic Mass696.47301 Da
IUPAC Name{2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy}phosphonic acid
Traditional Name2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC
InChI Identifier
InChI=1/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/b13-11+,14-12+,19-17+,20-18+
InChI KeyOBXRDFNCKFWKNY-WVZYQCMWNA-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
logP12.21ChemAxon
pKa (Strongest Acidic)1.32ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity201.44 m³·mol⁻¹ChemAxon
Polarizability81.74 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
  1. Gu M, Pan H, Yuan Y, Zhou X, Chen L, Wang X, Fang F, Hu L, Xie Y, Shen C: Sera Metabolomics Characterization of Patients at Different Stages in Wuhan Identifies Critical Biomarkers of COVID-19. Front Cell Infect Microbiol. 2022 May 2;12:882661. doi: 10.3389/fcimb.2022.882661. eCollection 2022. [PubMed:35586248 ]