Spectrum RIKENOxPLs000377 for PS(18:0/12-HETE)

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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
C44H78NO11P
827.531248946
O=C(OCC(OC(=O)CCCC=CCC=CC=CC(O)CC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCCCC
InChI=1S/C44H78NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-42(47)53-36-40(37-54-57(51,52)55-38-41(45)44(49)50)56-43(48)35-31-27-23-20-19-21-25-29-33-39(46)32-28-24-10-8-6-4-2/h20-21,23-25,28-29,33,39-41,46H,3-19,22,26-27,30-32,34-38,45H2,1-2H3,(H,49,50)(H,51,52)/b23-20-,25-21-,28-24-,33-29+
LPXLOPOQEBMATM-RCVWLJBVSA-N

Mass Spectral Metadata

NameValue
MS2
LC-QTOF
Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um)
Sciex TripleTOF5600
Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN IMS, Japan
CC-BY
30-50 eV
negative
1.9533392124321083
0.7860815264825973
826.5239728
[M-H]-
1.766433143200819E-4 ppm
-1.4599993392039323E-7 Da