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	LMGP05019AU4
Common Name	PGP(16:1(7Z)/13:0)
Systematic Name	1-(7Z-hexadecenoyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(29:1); PGP(13:0_16:1)
Exact Mass	758.4135 (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	C35H68O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	PTWXFRNGPVNCHL-XFXDHMIVSA-N
InChI	InChI=1S/C35H68O13P2/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-34(37)44-30-33(31- 47-50(42,43)46-29-32(36)28-45-49(39,40)41)48-35(38)27-25-23-21-18-14-12-10-8-6-4 -2/h16-17,32-33,36H,3-15,18-31H2,1-2H3,(H,42,43)(H2,39,40,41)/b17-16-/t32-,33+/m 0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCC/C=C\CCCCCCCC )=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)