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	LMGP05019C53
Common Name	PGP(20:4(5Z,8Z,10E,14Z)/12:0)
Systematic Name	1-(5Z,8Z,10E,14Z-eicosatetraenoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(32:4); PGP(12:0_20:4)
Exact Mass	794.4135 (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	C38H68O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	KKOPTBBPOAESGY-KYMKHTRXSA-N
InChI	InChI=1S/C38H68O13P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-37(40) 47-33-36(51-38(41)30-28-26-24-21-12-10-8-6-4-2)34-50-53(45,46)49-32-35(39)31-48- 52(42,43)44/h11,13,16-19,22-23,35-36,39H,3-10,12,14-15,20-21,24-34H2,1-2H3,(H,45 ,46)(H2,42,43,44)/b13-11-,17-16+,19-18-,23-22-/t35-,36+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C=C\C C/C=C\CCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)