In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP02019AAN
Common Name	PE(10:0/17:2(9Z,12Z))
Systematic Name	1-decanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(27:2); PE(10:0_17:2)
Exact Mass	617.4057 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C32H60NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	GXFRBWCCRNWWKS-QHAUZTQQSA-N
InChI	InChI=1S/C32H60NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-32(35)41-30(29-4 0-42(36,37)39-27-26-33)28-38-31(34)24-22-20-18-10-8-6-4-2/h9,11,13-14,30H,3-8,10 ,12,15-29,33H2,1-2H3,(H,36,37)/b11-9-,14-13-/t30-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)