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	LMGP09019AAI
Common Name	PIP3[3',4',5'](10:0/16:0)
Systematic Name	1-decanoyl-2-hexadecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](26:0); PIP3(10:0_16:0)
Exact Mass	966.3309 (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	C35H70O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	DUQULSWUKXIYER-XENBZFQUSA-N
InChI	InChI=1S/C35H70O22P4/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)53-27(25-51- 28(36)23-21-19-17-10-8-6-4-2)26-52-61(49,50)57-32-30(38)33(54-58(40,41)42)35(56- 60(46,47)48)34(31(32)39)55-59(43,44)45/h27,30-35,38-39H,3-26H2,1-2H3,(H,49,50)(H 2,40,41,42)(H2,43,44,45)(H2,46,47,48)/t27-,30?,31?,32-,33+,34?,35?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O) (O)O)C(OP(=O)(O)O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)