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	LMGP07019BTM
Common Name	PIP[3'](18:2(2E,4E)/10:0)
Systematic Name	1-(2E,4E-octadecadienoyl)-2-decanoyl-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	PIP[3'](28:2); PIP(10:0_18:2)
Exact Mass	830.3983 (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	C37H68O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	LWCRKURWJQPNQT-SRZYFUARSA-N
InChI	InChI=1S/C37H68O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-30(38)49-27- 29(51-31(39)26-24-22-19-10-8-6-4-2)28-50-55(47,48)53-37-34(42)32(40)33(41)36(35( 37)43)52-54(44,45)46/h20-21,23,25,29,32-37,40-43H,3-19,22,24,26-28H2,1-2H3,(H,47 ,48)(H2,44,45,46)/b21-20+,25-23+/t29-,32?,33?,34?,35?,36-,37+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)CO C(/C=C/C=C/CCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)