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	LMGP09049AAF
Common Name	LPIP3[3',4',5'](14:1(9Z)/0:0)
Systematic Name	1-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	782.1482 (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	C23H46O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	AAIHSTBGDHEFQA-JIHYGQLXSA-N
InChI	InChI=1S/C23H46O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(25)39-14-16(24)15-40-48(3 7,38)44-20-18(26)21(41-45(28,29)30)23(43-47(34,35)36)22(19(20)27)42-46(31,32)33/ h5-6,16,18-24,26-27H,2-4,7-15H2,1H3,(H,37,38)(H2,28,29,30)(H2,31,32,33)(H2,34,35 ,36)/b6-5-/t16-,18?,19?,20-,21+,22?,23?/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(CCCCCCC/C=CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)