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	LMGP05029AAF
Common Name	PGP(O-14:0/14:1(9Z))
Systematic Name	1-tetradecyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(O-28:1); PGP(O-14:0/14:1)
Exact Mass	730.4186 (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	C34H68O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	QABBCACJAOAJKN-DIBQBJQOSA-N
InChI	InChI=1S/C34H68O12P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-42-30-33(31-45-48(40, 41)44-29-32(35)28-43-47(37,38)39)46-34(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10 ,12,32-33,35H,3-9,11,13-31H2,1-2H3,(H,40,41)(H2,37,38,39)/b12-10-/t32-,33+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCC CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)