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	LMGP06019AAA
Common Name	PI(10:0/10:0)
Systematic Name	1-2-di-decanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(20:0); PI(10:0/10:0)
Exact Mass	642.3380 (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	C29H55O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	CWOUKIAKYQALOM-UMOXPCDKSA-N
InChI	InChI=1S/C29H55O13P/c1-3-5-7-9-11-13-15-17-22(30)39-19-21(41-23(31)18-16-14-12-1 0-8-6-4-2)20-40-43(37,38)42-29-27(35)25(33)24(32)26(34)28(29)36/h21,24-29,32-36H ,3-20H2,1-2H3,(H,37,38)/t21-,24?,25-,26?,27?,28?,29-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)