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	LMGP09019BA8
Common Name	PIP3[3',4',5'](18:1(11Z)/12:0)
Systematic Name	1-(11Z-octadecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,4,5- trisphosphate
Synonyms	PIP3[3',4',5'](30:1); PIP3(12:0_18:1)
Exact Mass	1020.3779 (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	C39H76O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	GFAMGARFWTXPDW-NUTACGRQSA-N
InChI	InChI=1S/C39H76O22P4/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(40)55-29- 31(57-33(41)28-26-24-22-19-12-10-8-6-4-2)30-56-65(53,54)61-36-34(42)37(58-62(44, 45)46)39(60-64(50,51)52)38(35(36)43)59-63(47,48)49/h13-14,31,34-39,42-43H,3-12,1 5-30H2,1-2H3,(H,53,54)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)/b14-13-/t31-,34?,3 5?,36-,37+,38?,39?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O )C(OP(=O)(O)O)C1O)COC(CCCCCCCCC/C=C\CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)