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	LMGP09019AD6
Common Name	PIP3[3',4',5'](11:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name	1-undecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3- phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](33:5); PIP3(11:0_22:5)
Exact Mass	1054.3622 (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	C42H74O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	DUVOYTMCBODZIK-DMVUNHIQSA-N
InChI	InChI=1S/C42H74O22P4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31- 36(44)60-34(32-58-35(43)30-28-26-24-12-10-8-6-4-2)33-59-68(56,57)64-39-37(45)40( 61-65(47,48)49)42(63-67(53,54)55)41(38(39)46)62-66(50,51)52/h5,7,11,13,15-16,18- 19,21-22,34,37-42,45-46H,3-4,6,8-10,12,14,17,20,23-33H2,1-2H3,(H,56,57)(H2,47,48 ,49)(H2,50,51,52)(H2,53,54,55)/b7-5-,13-11-,16-15-,19-18-,22-21-/t34-,37?,38?,39 -,40+,41?,42?/m1/s1
SMILES	[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=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(CCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)