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	LMGP05019CEG
Common Name	PGP(18:4(9E,11E,13E,15E)/13:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'- sn-glycerol-3'-phosphate)
Synonyms	PGP(31:4); PGP(13:0_18:4)
Exact Mass	780.3979 (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	C37H66O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	NFKKUZBCRPVPSO-HDWITXETSA-N
InChI	InChI=1S/C37H66O13P2/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-36(39)46-32- 35(33-49-52(44,45)48-31-34(38)30-47-51(41,42)43)50-37(40)29-27-25-23-20-14-12-10 -8-6-4-2/h5,7,9,11,13,15-17,34-35,38H,3-4,6,8,10,12,14,18-33H2,1-2H3,(H,44,45)(H 2,41,42,43)/b7-5+,11-9+,15-13+,17-16+/t34-,35+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/C= C/C=C/CC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)