EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:190975 - 3-(3-(1,2-dihydroxy-1,2-dihexanoyl)thiopropane)inositol-4,5-diphosphate

ChEBI IDCHEBI:190975
ChEBI Name3-(3-(1,2-dihydroxy-1,2-dihexanoyl)thiopropane)inositol-4,5-diphosphate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H41O18P3S
Net Charge0
Average Mass706.530
Monoisotopic Mass706.12265
SMILESCCCCCC(=O)OCC(CSP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCC
InChIInChI=1S/C21H41O18P3S/c1-3-5-7-9-14(22)35-11-13(36-15(23)10-8-6-4-2)12-43-42(33,34)39-19-16(24)17(25)20(37-40(27,28)29)21(18(19)26)38-41(30,31)32/h13,16-21,24-26H,3-12H2,1-2H3,(H,33,34)(H2,27,28,29)(H2,30,31,32)
InChIKeyFZZNMUSLSNXAOR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) INS-1 cell (BTO:0002135) MetaboLights (MTBLS3963)
ChEBI Ontology
Outgoing Relation(s)
3-(3-(1,2-dihydroxy-1,2-dihexanoyl)thiopropane)inositol-4,5-diphosphate (CHEBI:190975) is a inositol phosphate (CHEBI:24846)
IUPAC Name 
2,3-di(hexanoyloxy)propylsulanyl-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphinic acid