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	LMGP06019AXL
Common Name	PI(16:1(9Z)/16:1(7Z))
Systematic Name	1-(9Z-hexadecenoyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(32:2); PI(16:1_16:1)
Exact Mass	806.4945 (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	C41H75O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	BTOOUKXQAADFEJ-BQJXBNAZSA-N
InChI	InChI=1S/C41H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-5 2-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18- 16-14-12-10-8-6-4-2/h13,15,18,20,33,36-41,44-48H,3-12,14,16-17,19,21-32H2,1-2H3, (H,49,50)/b15-13-,20-18-/t33-,36?,37-,38?,39?,40?,41-/m1/s1
SMILES	[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO C(CCCCCCC/C=C\CCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)