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	LMGP09019AAB
Common Name	PIP3[3',4',5'](10:0/11:0)
Systematic Name	1-decanoyl-2-undecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](21:0); PIP3(10:0_11:0)
Exact Mass	896.2527 (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	C30H60O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	NNDBABUMHIMJFH-RNSDCDPVSA-N
InChI	InChI=1S/C30H60O22P4/c1-3-5-7-9-11-13-15-17-19-24(32)48-22(20-46-23(31)18-16-14- 12-10-8-6-4-2)21-47-56(44,45)52-27-25(33)28(49-53(35,36)37)30(51-55(41,42)43)29( 26(27)34)50-54(38,39)40/h22,25-30,33-34H,3-21H2,1-2H3,(H,44,45)(H2,35,36,37)(H2, 38,39,40)(H2,41,42,43)/t22-,25?,26?,27-,28+,29?,30?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=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)=O
MS Spectra	-
Status	Active (generated by computational methods)