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	LMGP06019AAD
Common Name	PI(10:0/13:0)
Systematic Name	1-decanoyl-2-tridecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(23:0); PI(10:0_13:0)
Exact Mass	684.3850 (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	C32H61O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	USDDTDQMIQNEDK-BKZSMDOWSA-N
InChI	InChI=1S/C32H61O13P/c1-3-5-7-9-11-12-13-15-17-19-21-26(34)44-24(22-42-25(33)20-1 8-16-14-10-8-6-4-2)23-43-46(40,41)45-32-30(38)28(36)27(35)29(37)31(32)39/h24,27- 32,35-39H,3-23H2,1-2H3,(H,40,41)/t24-,27?,28-,29?,30?,31?,32-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCC CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)