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	LMGP09019BA9
Common Name	PIP3[3',4',5'](18:1(11Z)/13:0)
Systematic Name	1-(11Z-octadecenoyl)-2-tridecanoyl-sn-glycero-3-phosphoinositol-3,4,5- trisphosphate
Synonyms	PIP3[3',4',5'](31:1); PIP3(13:0_18:1)
Exact Mass	1034.3935 (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	C40H78O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	YPEXJUIRJSFHTO-GMWLDUQISA-N
InChI	InChI=1S/C40H78O22P4/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)56-30- 32(58-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-57-66(54,55)62-37-35(43)38(59-63( 45,46)47)40(61-65(51,52)53)39(36(37)44)60-64(48,49)50/h13,15,32,35-40,43-44H,3-1 2,14,16-31H2,1-2H3,(H,54,55)(H2,45,46,47)(H2,48,49,50)(H2,51,52,53)/b15-13-/t32- ,35?,36?,37-,38+,39?,40?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=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/C=C\CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)