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	LMGP07019LJ4
Common Name	PIP[5'](16:1(9Z)/12:0)
Systematic Name	1-(9Z-hexadecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-5-phosphate
Synonyms	PIP[5'](28:1); PIP(12:0_16:1)
Exact Mass	832.4139 (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	C37H70O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	QBDBNDXFKCCLDS-TUAGUNLCSA-N
InChI	InChI=1S/C37H70O16P2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)49-27-29(51- 31(39)26-24-22-20-17-12-10-8-6-4-2)28-50-55(47,48)53-37-34(42)32(40)33(41)36(35( 37)43)52-54(44,45)46/h13-14,29,32-37,40-43H,3-12,15-28H2,1-2H3,(H,47,48)(H2,44,4 5,46)/b14-13-/t29-,32-,33?,34?,35?,36?,37-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(OP(=O)(O)O)C1O) COC(CCCCCCC/C=C\CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)