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	LMGP07019ABN
Common Name	PIP[3'](10:0/20:4(7E,10E,13E,16E))
Systematic Name	1-decanoyl-2-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycero-3-phosphoinositol-3- phosphate
Synonyms	PIP[3'](30:4); PIP(10:0_20:4)
Exact Mass	854.3983 (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	C39H68O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	CLRCVEPPPDNTGF-UBIQRUSUSA-N
InChI	InChI=1S/C39H68O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(41) 53-31(29-51-32(40)27-25-23-21-10-8-6-4-2)30-52-57(49,50)55-39-36(44)34(42)35(43) 38(37(39)45)54-56(46,47)48/h7,9,12-13,15-16,18-19,31,34-39,42-45H,3-6,8,10-11,14 ,17,20-30H2,1-2H3,(H,49,50)(H2,46,47,48)/b9-7+,13-12+,16-15+,19-18+/t31-,34?,35? ,36?,37?,38-,39+/m1/s1
SMILES	[C@]([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP( O)(=O)O)C(O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)