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	LMGP09019B7M
Common Name	PIP3[3',4',5'](18:3(6Z,9Z,12Z)/15:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-2-pentadecanoyl-sn-glycero-3-phosphoinositol-3, 4,5-trisphosphate
Synonyms	PIP3[3',4',5'](33:3); PIP3(15:0_18:3)
Exact Mass	1058.3935 (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	C42H78O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	NOOWAXIXSXGQPS-RTZOEGNUSA-N
InChI	InChI=1S/C42H78O22P4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(43)58-32- 34(60-36(44)31-29-27-25-23-20-16-14-12-10-8-6-4-2)33-59-68(56,57)64-39-37(45)40( 61-65(47,48)49)42(63-67(53,54)55)41(38(39)46)62-66(50,51)52/h11,13,17-18,21-22,3 4,37-42,45-46H,3-10,12,14-16,19-20,23-33H2,1-2H3,(H,56,57)(H2,47,48,49)(H2,50,51 ,52)(H2,53,54,55)/b13-11-,18-17-,22-21-/t34-,37?,38?,39-,40+,41?,42?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCC)=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(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)