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	LMGP07019FUY
Common Name	PIP[4'](14:0/13:0)
Systematic Name	1-tetradecanoyl-2-tridecanoyl-sn-glycero-3-phosphoinositol-4-phosphate
Synonyms	PIP[4'](27:0); PIP(13:0_14:0)
Exact Mass	820.4139 (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	C36H70O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	MYSHDTGKTZODSN-NZDBZZNASA-N
InChI	InChI=1S/C36H70O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-29(37)48-26-28(50-30(38) 25-23-21-19-16-14-12-10-8-6-4-2)27-49-54(46,47)52-36-33(41)31(39)35(32(40)34(36) 42)51-53(43,44)45/h28,31-36,39-42H,3-27H2,1-2H3,(H,46,47)(H2,43,44,45)/t28-,31+, 32?,33?,34?,35?,36-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O)C1O )COC(CCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)