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	LMGP09019AAC
Common Name	PIP3[3',4',5'](10:0/12:0)
Systematic Name	1-decanoyl-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](22:0); PIP3(10:0_12:0)
Exact Mass	910.2683 (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	C31H62O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	GVUUCPKOUIRQJN-RLHPQTBOSA-N
InChI	InChI=1S/C31H62O22P4/c1-3-5-7-9-11-12-14-16-18-20-25(33)49-23(21-47-24(32)19-17- 15-13-10-8-6-4-2)22-48-57(45,46)53-28-26(34)29(50-54(36,37)38)31(52-56(42,43)44) 30(27(28)35)51-55(39,40)41/h23,26-31,34-35H,3-22H2,1-2H3,(H,45,46)(H2,36,37,38)( H2,39,40,41)(H2,42,43,44)/t23-,26?,27?,28-,29+,30?,31?/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)=O
MS Spectra	-
Status	Active (generated by computational methods)