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	LMGP02019AAC
Common Name	PE(10:0/12:0)
Systematic Name	1-decanoyl-2-dodecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(22:0); PE(10:0_12:0)
Exact Mass	551.3587 (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	C27H54NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	YDBPIVVHNPERCO-RUZDIDTESA-N
InChI	InChI=1S/C27H54NO8P/c1-3-5-7-9-11-12-14-16-18-20-27(30)36-25(24-35-37(31,32)34-2 2-21-28)23-33-26(29)19-17-15-13-10-8-6-4-2/h25H,3-24,28H2,1-2H3,(H,31,32)/t25-/m 1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)