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	LMGP09019A10
Common Name	PIP3[3',4',5'](17:1(9Z)/12:0)
Systematic Name	1-(9Z-heptadecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,4,5- trisphosphate
Synonyms	PIP3[3',4',5'](29:1); PIP3(12:0_17:1)
Exact Mass	1006.3622 (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	C38H74O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	LWEMLWFNPSEYOM-QIBVBLOOSA-N
InChI	InChI=1S/C38H74O22P4/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-31(39)54-28-30( 56-32(40)27-25-23-21-18-12-10-8-6-4-2)29-55-64(52,53)60-35-33(41)36(57-61(43,44) 45)38(59-63(49,50)51)37(34(35)42)58-62(46,47)48/h14-15,30,33-38,41-42H,3-13,16-2 9H2,1-2H3,(H,52,53)(H2,43,44,45)(H2,46,47,48)(H2,49,50,51)/b15-14-/t30-,33?,34?, 35-,36+,37?,38?/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(CCCCCCC/C=C\CCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)