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	LMGP04019AEW
Common Name	PG(12:0/10:0)
Systematic Name	1-dodecanoyl-2-decanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(22:0); PG(10:0_12:0)
Exact Mass	582.3533 (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	C28H55O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	BIRRRGBUARNPAD-IZZNHLLZSA-N
InChI	InChI=1S/C28H55O10P/c1-3-5-7-9-11-12-14-15-17-19-27(31)35-23-26(24-37-39(33,34)3 6-22-25(30)21-29)38-28(32)20-18-16-13-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3,(H,3 3,34)/t25-,26+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)