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	LMGP10019D2B
Common Name	PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/10:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-decanoyl-sn-glycero-3-phosphate
Synonyms	PA(32:6); PA(10:0_22:6)
Exact Mass	636.3791 (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	C35H57O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	SSWFXKMQQVWJHX-LUUWBXJMSA-N
InChI	InChI=1S/C35H57O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-29-34 (36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-23-10-8-6-4-2/h5,7,11-12,14-15, 17-18,20-21,24-25,33H,3-4,6,8-10,13,16,19,22-23,26-32H2,1-2H3,(H2,38,39,40)/b7-5 -,12-11-,15-14-,18-17-,21-20-,25-24-/t33-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\ CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)