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	LMGP09019CLC
Common Name	PIP3[3',4',5'](20:1(11E)/12:0)
Systematic Name	1-(11E-eicosenoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,4,5- trisphosphate
Synonyms	PIP3[3',4',5'](32:1); PIP3(12:0_20:1)
Exact Mass	1048.4092 (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	C41H80O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	WFVXPXRYKAMJEK-YLGOFJRLSA-N
InChI	InChI=1S/C41H80O22P4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(42) 57-31-33(59-35(43)30-28-26-24-21-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60- 64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h15-16,33,36-41,44-45H, 3-14,17-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/b16-15+/t33- ,36?,37?,38-,39+,40?,41?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=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/CCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)