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	LMGP09049ACG
Common Name	LPIP3[3',4',5'](35:0/0:0)
Systematic Name	1-pentatriacontanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	1078.4925 (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	C44H90O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	CRVFWUPPRZPPLN-WIVOPYCZSA-N
InChI	InChI=1S/C44H90O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-26-27-28-29-30-31-32-33-34-38(46)60-35-37(45)36-61-69(58,59)65-41-39(47) 42(62-66(49,50)51)44(64-68(55,56)57)43(40(41)48)63-67(52,53)54/h37,39-45,47-48H, 2-36H2,1H3,(H,58,59)(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)/t37-,39?,40?,41-,42+ ,43?,44?/m1/s1
SMILES	[C@]([H])(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)C1 O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)