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	LMGP07019FSL
Common Name	PIP[4'](13:0/11:0)
Systematic Name	1-tridecanoyl-2-undecanoyl-sn-glycero-3-phosphoinositol-4-phosphate
Synonyms	PIP[4'](24:0); PIP(11:0_13:0)
Exact Mass	778.3670 (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	C33H64O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	HOHLCQGFRSMEHC-MGVIBRFMSA-N
InChI	InChI=1S/C33H64O16P2/c1-3-5-7-9-11-13-14-16-17-19-21-26(34)45-23-25(47-27(35)22- 20-18-15-12-10-8-6-4-2)24-46-51(43,44)49-33-30(38)28(36)32(29(37)31(33)39)48-50( 40,41)42/h25,28-33,36-39H,3-24H2,1-2H3,(H,43,44)(H2,40,41,42)/t25-,28+,29?,30?,3 1?,32?,33-/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(CCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)