In-Silico Structure database (LMISSD)

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LM IDLMGP20029AAF
Common NamePE(10:0/12:1(10E)(9OH,12OH,12Ke))
Systematic Name1-decanoyl-2-(9-hydroxy-11-carboxy-10E-undecenoyl)-sn-glycero-3-
phosphoethanolamine
SynonymsPE(22:1(OH2,Ke)); PE(10:0/12:1(OH2,Ke))
Exact Mass
595.3122 (neutral)    Calculate m/z:
FormulaC27H50NO11P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)-
InChIKeyGVKTZISYEPHEOY-YYNXROBGSA-N
InChIInChI=1S/C27H50NO11P/c1-2-3-4-5-6-9-12-15-26(32)36-21-24(22-38-40(34,35)37-20-19
-28)39-27(33)16-13-10-7-8-11-14-23(29)17-18-25(30)31/h17-18,23-24,29H,2-16,19-22
,28H2,1H3,(H,30,31)(H,34,35)/b18-17+/t23?,24-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)