Spectrum LipidBlast059184 for MGDG 36:6

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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
MGDG
C45H74O10
774.528198568
O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCC=CCC=CCC
InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
QUZHZFAQJATMCA-YTWBPVBXSA-N

Mass Spectral Metadata

NameValue
4.59 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
positive
Tobias Kind, Hiroshi Tsugawa
1.1996985856183588
0.8653996000165549
792.56257
[M+NH4]+
5.310076654222104 ppm
-0.004208567999967272 Da