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	LMGP07059AAP
Common Name	LPIP[3'](18:1(11E)/0:0)
Systematic Name	1-(11E-octadecenoyl)-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	-
Exact Mass	678.2782 (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	C27H52O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	CERJMFIJUGUGCU-LENQNMTCSA-N
InChI	InChI=1S/C27H52O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)39-18-20(2 8)19-40-44(37,38)42-27-24(32)22(30)23(31)26(25(27)33)41-43(34,35)36/h7-8,20,22-2 8,30-33H,2-6,9-19H2,1H3,(H,37,38)(H2,34,35,36)/b8-7+/t20-,22?,23?,24?,25?,26-,27 +/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(CCCCCCCCC/C= C/CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)