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	LMGP10019CPY
Common Name	PA(20:1(13E)/12:0)
Systematic Name	1-(13E-eicosenoyl)-2-dodecanoyl-sn-glycero-3-phosphate
Synonyms	PA(32:1); PA(12:0_20:1)
Exact Mass	646.4574 (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	C35H67O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	HYZLXKYCZJVCSS-QXORNKNPSA-N
InChI	InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(36)41 -31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-21-12-10-8-6-4-2/h13-14,33H,3-12,1 5-32H2,1-2H3,(H2,38,39,40)/b14-13+/t33-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C/CCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)