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	LMGP09019AAD
Common Name	PIP3[3',4',5'](10:0/13:0)
Systematic Name	1-decanoyl-2-tridecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](23:0); PIP3(10:0_13:0)
Exact Mass	924.2840 (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	C32H64O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	VAKLRKKUIVFMPQ-KGIRZUKDSA-N
InChI	InChI=1S/C32H64O22P4/c1-3-5-7-9-11-12-13-15-17-19-21-26(34)50-24(22-48-25(33)20- 18-16-14-10-8-6-4-2)23-49-58(46,47)54-29-27(35)30(51-55(37,38)39)32(53-57(43,44) 45)31(28(29)36)52-56(40,41)42/h24,27-32,35-36H,3-23H2,1-2H3,(H,46,47)(H2,37,38,3 9)(H2,40,41,42)(H2,43,44,45)/t24-,27?,28?,29-,30+,31?,32?/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(OP(=O)(O)O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)