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	LMGP09019B7G
Common Name	PIP3[3',4',5'](18:3(6Z,9Z,12Z)/10:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-2-decanoyl-sn-glycero-3-phosphoinositol-3,4,5- trisphosphate
Synonyms	PIP3[3',4',5'](28:3); PIP3(10:0_18:3)
Exact Mass	988.3153 (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	C37H68O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	AYWNLWMWPFRFNR-CCXNZYJGSA-N
InChI	InChI=1S/C37H68O22P4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-30(38)53-27- 29(55-31(39)26-24-22-19-10-8-6-4-2)28-54-63(51,52)59-34-32(40)35(56-60(42,43)44) 37(58-62(48,49)50)36(33(34)41)57-61(45,46)47/h11-12,14-15,17-18,29,32-37,40-41H, 3-10,13,16,19-28H2,1-2H3,(H,51,52)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)/b12-11 -,15-14-,18-17-/t29-,32?,33?,34-,35+,36?,37?/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(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)