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Bovine Rumen Metabolome Database



Showing metabocard for PC(o-20:2(11Z,14Z)/22:1(13Z)) (RMDB20095)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2012-02-13 09:10:41
Update Date 0000-00-00 00:00:00
Accession Number RMDB20095
Common Name PC(o-20:2(11Z,14Z)/22:1(13Z))
Description Not Available
Synonyms
  1. PC ae C42:3
Chemical IUPAC Name (2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
Chemical Formula C50H96NO7P
Chemical Structure Structure
Chemical Taxonomy
Kingdom
Super Class
Class
Sub Class
Family
Species
Biofunction
Application
Source
Average Molecular Weight 854.274
Monoisotopic Molecular Weight 853.692444
Isomeric SMILES CCCCCCCCC=C/CCCCCCCCCCCC(=O)O[C@]([H])(COCCCCCCCCCCC=C/CC=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Canonical SMILES Not Available
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number Not Available
InChI Identifier InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,49H,6-14,16,18-19,24-48H2,1-5H3/b17-15-,22-20-,23-21-/t49-/m1/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 2.34e-05 g/l Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 6.88 Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show Link Image
SDF File Show Link Image
PDB File Show Link Image
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Not Available
Not Available
Predicted 13C NMR Spectrum Not Available
Not Available
Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location
  • Rumen
Tissue Location Not Available
Concentrations (Normal)
Biofluid Rumen
Value 0.004 +/- 0.001 uM
Age N/A
Sex Female
Condition Normal
Breed Not Available
Experimental Condition Not Available
Comments Not Available
References
  • The rumen metabolome (in preparation)
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available