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	LMGP08029AA8
Common Name	PIP2[3',4'](O-14:0/19:0)
Systematic Name	1-tetradecyl-2-nonadecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](O-33:0); PIP2(O-14:0_19:0)
Exact Mass	970.4949 (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	C42H85O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)	-
InChIKey	OBLHZWBCFPVTOY-ZULFMXCISA-N
InChI	InChI=1S/C42H85O18P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36(43)57- 35(33-55-32-30-28-26-24-22-16-14-12-10-8-6-4-2)34-56-63(53,54)60-40-37(44)38(45) 41(58-61(47,48)49)42(39(40)46)59-62(50,51)52/h35,37-42,44-46H,3-34H2,1-2H3,(H,53 ,54)(H2,47,48,49)(H2,50,51,52)/t35-,37?,38?,39?,40+,41?,42+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP( =O)(O)O)C(O)C1O)COCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)