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	LMGP07019AAA
Common Name	PIP[3'](10:0/10:0)
Systematic Name	1-2-di-decanoyl-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	PIP[3'](20:0); PIP(10:0/10:0)
Exact Mass	722.3044 (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	C29H56O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	QJGLJOWUQRCTMS-OYWGZHABSA-N
InChI	InChI=1S/C29H56O16P2/c1-3-5-7-9-11-13-15-17-22(30)41-19-21(43-23(31)18-16-14-12- 10-8-6-4-2)20-42-47(39,40)45-29-26(34)24(32)25(33)28(27(29)35)44-46(36,37)38/h21 ,24-29,32-35H,3-20H2,1-2H3,(H,39,40)(H2,36,37,38)/t21-,24?,25?,26?,27?,28-,29+/m 1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)CO C(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)