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	LMGP07019FQA
Common Name	PIP[4'](12:0/11:0)
Systematic Name	1-dodecanoyl-2-undecanoyl-sn-glycero-3-phosphoinositol-4-phosphate
Synonyms	PIP[4'](23:0); PIP(11:0_12:0)
Exact Mass	764.3513 (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	C32H62O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	BKKMZWGAFKMBPA-MOVOTCCHSA-N
InChI	InChI=1S/C32H62O16P2/c1-3-5-7-9-11-13-15-16-18-20-25(33)44-22-24(46-26(34)21-19- 17-14-12-10-8-6-4-2)23-45-50(42,43)48-32-29(37)27(35)31(28(36)30(32)38)47-49(39, 40)41/h24,27-32,35-38H,3-23H2,1-2H3,(H,42,43)(H2,39,40,41)/t24-,27+,28?,29?,30?, 31?,32-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O)C1O)C OC(CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)