Spectrum CCMSLIB00005723384 for MGDG (20:5/18:3)_(2S)-1-O-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-O-(9Z,12Z,15Z-octadecatrienoyl)-3-beta-D-gala-ctopyranosyl-sn-glycerol

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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
C47H74O10
798.528198568
O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O)CCCC=CCC=CCC=CCC=CCC=CCC
InChI=1S/C47H74O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,27,29,40-41,44-48,51-53H,3-4,9-10,15-16,20,24-26,28,30-39H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t40-,41?,44+,45-,46-,47-/m1/s1
WUHLDGKUYJARLK-MEOODSCZSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
0.0
0
f.la_bue/LB01_172_4.mzXML;
MS2
GNPS-LIBRARY
la_bue, Deniz Tasdemir, Larissa Buedenbender
positive
4.116708667623881
0.6668045504560082
821.608
[M+Na]+
109.57954645029317 ppm
0.09003143199993247 Da