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	LMGP09019AAT
Common Name	PIP3[3',4',5'](10:0/18:1(4E))
Systematic Name	1-decanoyl-2-(4E-octadecenoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](28:1); PIP3(10:0_18:1)
Exact Mass	992.3466 (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	C37H72O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	JJIFSBYXIVNMKC-SVRKHQGBSA-N
InChI	InChI=1S/C37H72O22P4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(39)55-29( 27-53-30(38)25-23-21-19-10-8-6-4-2)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/h20,22,29,32-37,40-41H,3-19,21,23-2 8H2,1-2H3,(H,51,52)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)/b22-20+/t29-,32?,33?, 34-,35+,36?,37?/m1/s1
SMILES	[C@]([H])(OC(CC/C=C/CCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O P(=O)(O)O)C(OP(=O)(O)O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)