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	LMGP05019AF1
Common Name	PGP(12:0/20:2(5Z,8Z))
Systematic Name	1-dodecanoyl-2-(5Z,8Z-eicosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(32:2); PGP(12:0_20:2)
Exact Mass	798.4448 (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	C38H72O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	CKHAWKGOJDVBSS-WXNFKVEISA-N
InChI	InChI=1S/C38H72O13P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-38(41) 51-36(33-47-37(40)29-27-25-23-21-12-10-8-6-4-2)34-50-53(45,46)49-32-35(39)31-48- 52(42,43)44/h18-19,22,24,35-36,39H,3-17,20-21,23,25-34H2,1-2H3,(H,45,46)(H2,42,4 3,44)/b19-18-,24-22-/t35-,36+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O)COC(CCCCC CCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)