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	LMGP08039AAD
Common Name	PIP2[3',4'](P-16:0/13:0)
Systematic Name	1-(1Z-hexadecenyl)-2-tridecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](P-29:0); PIP2(P-16:0_13:0)
Exact Mass	912.4166 (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	C38H75O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	MMDCFWNFQSFSJD-OVMMSBOESA-N
InChI	InChI=1S/C38H75O18P3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-51-29-31(53-32( 39)27-25-23-21-19-14-12-10-8-6-4-2)30-52-59(49,50)56-36-33(40)34(41)37(54-57(43, 44)45)38(35(36)42)55-58(46,47)48/h26,28,31,33-38,40-42H,3-25,27,29-30H2,1-2H3,(H ,49,50)(H2,43,44,45)(H2,46,47,48)/b28-26-/t31-,33?,34?,35?,36+,37?,38+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O) O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)