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	LMGP04019AAB
Common Name	PG(10:0/11:0)
Systematic Name	1-decanoyl-2-undecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(21:0); PG(10:0_11:0)
Exact Mass	568.3376 (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	C27H53O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	JHFSCCZSRWTHOV-LOSJGSFVSA-N
InChI	InChI=1S/C27H53O10P/c1-3-5-7-9-11-13-15-17-19-27(31)37-25(23-36-38(32,33)35-21-2 4(29)20-28)22-34-26(30)18-16-14-12-10-8-6-4-2/h24-25,28-29H,3-23H2,1-2H3,(H,32,3 3)/t24-,25+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)