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	LMGP06029AHE
Common Name	PI(O-16:1(11Z)/15:1(9Z))
Systematic Name	1-(11Z-hexadecenyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(O-31:2); PI(O-16:1/15:1)
Exact Mass	778.4996 (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	C40H75O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	GCLCROAUTNEMQH-WIGZVTFNSA-N
InChI	InChI=1S/C40H75O12P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-49-31-33(51-34(4 1)29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-50-53(47,48)52-40-38(45)36(43)35(42)3 7(44)39(40)46/h9,11-12,14,33,35-40,42-46H,3-8,10,13,15-32H2,1-2H3,(H,47,48)/b11- 9-,14-12-/t33-,35?,36-,37?,38?,39?,40-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC CCCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)