Spectrum CCMSLIB00005721002 for 2-amino-3-({hydroxy[2-[icosa-5.8.11-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
C44H80NO10P
813.55198439
O=C(OCC(OC(=O)CCCC=CCC=CCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCC
InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,40-41H,3-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b19-17-,24-22-,30-28-/t40-,41+/m1/s1
WIYRKQPYGJBQRL-LTQCURJRSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Lysate
qTof
813.552
1
ESI-_20-40eV_HCE_20M_2.mzXML
MS2
HCE-CELL-LYSATE-LIPIDS
O Laprevote, mpanitchpakdi, C-TAC
negative
3.607593517849688
0.6452516399027739
812.542
[M-H]-
3.333230774473796 ppm
-0.0027083899999524874 Da