Spectrum LipidBlast454507 for LPI 18:2

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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
LPI
C27H49O12P
596.296163638
O=C(OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCC=CCCCCC
InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)/b7-6-,10-9-
SAHCQBPGXQFTRA-HZJYTTRNSA-N

Mass Spectral Metadata

NameValue
0.88 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
negative
Tobias Kind, Hiroshi Tsugawa
1.2737988851821378
0.9188516673710801
595.28889
[M-H]-
0.003967821458935554 ppm
2.362000032007927E-6 Da