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	LMGP09019C3R
Common Name	PIP3[3',4',5'](20:4(5E,8E,11E,14E)/11:0)
Systematic Name	1-(5E,8E,11E,14E-eicosatetraenoyl)-2-undecanoyl-sn-glycero-3-phosphoinositol-3, 4,5-trisphosphate
Synonyms	PIP3[3',4',5'](31:4); PIP3(11:0_20:4)
Exact Mass	1028.3466 (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	C40H72O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	JTSIFVODTAJIKB-JOEDTUEMSA-N
InChI	InChI=1S/C40H72O22P4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-33(41) 56-30-32(58-34(42)29-27-25-22-12-10-8-6-4-2)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/h11,13,15-16,18-19,21,23,3 2,35-40,43-44H,3-10,12,14,17,20,22,24-31H2,1-2H3,(H,54,55)(H2,45,46,47)(H2,48,49 ,50)(H2,51,52,53)/b13-11+,16-15+,19-18+,23-21+/t32-,35?,36?,37-,38+,39?,40?/m1/s 1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=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(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)