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	LMGP07069AAV
Common Name	LPIP[4'](O-18:1(9Z)/0:0)
Systematic Name	1-(9Z-octadecenyl)-sn-glycero-3-phosphoinositol-4-phosphate
Synonyms	-
Exact Mass	664.2989 (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	C27H54O14P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoalkylglycerophosphoinositol monophosphates [GP0706]
PubChem Compound ID (CID)	-
InChIKey	VRCGPEKVQLPELO-BPRXUHSHSA-N
InChI	InChI=1S/C27H54O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-19-21(28)2 0-39-43(36,37)41-27-24(31)22(29)26(23(30)25(27)32)40-42(33,34)35/h9-10,21-32H,2- 8,11-20H2,1H3,(H,36,37)(H2,33,34,35)/b10-9-/t21-,22+,23?,24?,25?,26?,27-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O)C1O)COCCCCCCCC/C=CCC CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)