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	LMGP09019A1Y
Common Name	PIP3[3',4',5'](17:1(9Z)/10:0)
Systematic Name	1-(9Z-heptadecenoyl)-2-decanoyl-sn-glycero-3-phosphoinositol-3,4,5- trisphosphate
Synonyms	PIP3[3',4',5'](27:1); PIP3(10:0_17:1)
Exact Mass	978.3309 (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	C36H70O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	ZFUKEDLKAYMXIE-VMCSWQOUSA-N
InChI	InChI=1S/C36H70O22P4/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-29(37)52-26-28( 54-30(38)25-23-21-18-10-8-6-4-2)27-53-62(50,51)58-33-31(39)34(55-59(41,42)43)36( 57-61(47,48)49)35(32(33)40)56-60(44,45)46/h13-14,28,31-36,39-40H,3-12,15-27H2,1- 2H3,(H,50,51)(H2,41,42,43)(H2,44,45,46)(H2,47,48,49)/b14-13-/t28-,31?,32?,33-,34 +,35?,36?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=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)