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	LMGP07059AAL
Common Name	LPIP[3'](17:0/0:0)
Systematic Name	1-heptadecanoyl-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	-
Exact Mass	666.2782 (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	C26H52O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	OMBYEIDCQOISQT-SWRYQYSTSA-N
InChI	InChI=1S/C26H52O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)38-17-19(27)1 8-39-43(36,37)41-26-23(31)21(29)22(30)25(24(26)32)40-42(33,34)35/h19,21-27,29-32 H,2-18H2,1H3,(H,36,37)(H2,33,34,35)/t19-,21?,22?,23?,24?,25-,26+/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(CCCCCCCCCCCC CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)