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	LMGP05019AJI
Common Name	PGP(14:0/10:0)
Systematic Name	1-tetradecanoyl-2-decanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(24:0); PGP(10:0_14:0)
Exact Mass	690.3509 (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	C30H60O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	TWNYBFJAMSEYFX-WUFINQPMSA-N
InChI	InChI=1S/C30H60O13P2/c1-3-5-7-9-11-12-13-14-16-17-19-21-29(32)39-25-28(43-30(33) 22-20-18-15-10-8-6-4-2)26-42-45(37,38)41-24-27(31)23-40-44(34,35)36/h27-28,31H,3 -26H2,1-2H3,(H,37,38)(H2,34,35,36)/t27-,28+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)(=O) O
MS Spectra	-
Status	Active (generated by computational methods)