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	LMGP09019AAL
Common Name	PIP3[3',4',5'](10:0/17:0)
Systematic Name	1-decanoyl-2-heptadecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](27:0); PIP3(10:0_17:0)
Exact Mass	980.3466 (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	C36H72O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	QKKZJVRPMWPHQZ-XFRUISLCSA-N
InChI	InChI=1S/C36H72O22P4/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-30(38)54-28(26- 52-29(37)24-22-20-18-10-8-6-4-2)27-53-62(50,51)58-33-31(39)34(55-59(41,42)43)36( 57-61(47,48)49)35(32(33)40)56-60(44,45)46/h28,31-36,39-40H,3-27H2,1-2H3,(H,50,51 )(H2,41,42,43)(H2,44,45,46)(H2,47,48,49)/t28-,31?,32?,33-,34+,35?,36?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCC)=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)