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	LMGP06010133
Common Name	PI(15:1(9Z)/15:0)
Systematic Name	1-(9Z-pentadecenoyl)-2-pentadecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(30:1); PI(15:0_15:1)
Exact Mass	780.4789 (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	C39H73O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	IKUVCZPUROXJFS-UJKHFTLKSA-N
InChI	InChI=1S/C39H73O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(40)49-29-31(51-33(4 1)28-26-24-22-20-18-16-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)3 6(44)38(39)46/h11,13,31,34-39,42-46H,3-10,12,14-30H2,1-2H3,(H,47,48)/b13-11-/t31 -,34?,35-,36?,37?,38?,39-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CC CCCCC/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 53 Rings 1 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 797.08 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 9.46 Molar Refractivity 207.25