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	LMGP06010912
Common Name	PI(12:0/18:1(9Z))
Systematic Name	1-dodecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(30:1); PI(12:0_18:1)
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	VVUULAXXEHIFTC-KXURGBPWSA-N
InChI	InChI=1S/C39H73O13P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(41)51-31(2 9-49-32(40)27-25-23-21-19-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)3 6(44)38(39)46/h15-16,31,34-39,42-46H,3-14,17-30H2,1-2H3,(H,47,48)/b16-15-/t31-,3 4?,35-,36?,37?,38?,39-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O) COC(CCCCCCCCCCC)=O
MS Spectra	View MoNA 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