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	LMGP06010032
Common Name	PI(12:0/21:0)
Systematic Name	1-dodecanoyl-2-heneicosanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(33:0); PI(12:0_21:0)
Exact Mass	824.5415 (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	C42H81O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	XASISADBKAQFMW-CUCDKVCGSA-N
InChI	InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-36(4 4)54-34(32-52-35(43)30-28-26-24-22-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(4 6)37(45)39(47)41(42)49/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37?,38-,39?, 40?,41?,42-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=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 56 Rings 1 Aromatic Rings 0 Rotatable Bonds 39   van der Waals Molecular Volume 851.62 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 10.86 Molar Refractivity 221.19