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	LMGP10019AF1
Common Name	PA(12:0/20:2(5Z,8Z))
Systematic Name	1-dodecanoyl-2-(5Z,8Z-eicosadienoyl)-sn-glycero-3-phosphate
Synonyms	PA(32:2); PA(12:0_20:2)
Exact Mass	644.4417 (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	C35H65O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	AXJXJYLMKCHIRP-HTTHETFYSA-N
InChI	InChI=1S/C35H65O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(37)43 -33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-12-10-8-6-4-2/h18-19,22,24,33H, 3-17,20-21,23,25-32H2,1-2H3,(H2,38,39,40)/b19-18-,24-22-/t33-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)