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	LMGP05019AAC
Common Name	PGP(10:0/12:0)
Systematic Name	1-decanoyl-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(22:0); PGP(10:0_12:0)
Exact Mass	662.3196 (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	C28H56O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	XOJFNBNIIALFQZ-IZZNHLLZSA-N
InChI	InChI=1S/C28H56O13P2/c1-3-5-7-9-11-12-14-16-18-20-28(31)41-26(23-37-27(30)19-17- 15-13-10-8-6-4-2)24-40-43(35,36)39-22-25(29)21-38-42(32,33)34/h25-26,29H,3-24H2, 1-2H3,(H,35,36)(H2,32,33,34)/t25-,26+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)