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	LMGP07059ABP
Common Name	LPIP[3'](21:0/0:0)
Systematic Name	1-heneicosanoyl-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	-
Exact Mass	722.3408 (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	C30H60O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	PMVBSLQAIDJRIQ-LTHULANASA-N
InChI	InChI=1S/C30H60O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)4 2-21-23(31)22-43-47(40,41)45-30-27(35)25(33)26(34)29(28(30)36)44-46(37,38)39/h23 ,25-31,33-36H,2-22H2,1H3,(H,40,41)(H2,37,38,39)/t23-,25?,26?,27?,28?,29-,30+/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(CCCCCCCCCCCC CCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)