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CHEBI:31699 - myo-inositol hexanicotinate

Default Structure
ChEBI IDCHEBI:31699
ChEBI Namemyo-inositol hexanicotinate
Stars
ASCII Namemyo-inositol hexanicotinate
Last Modified22 February 2017
DownloadsMolfile
FormulaC42H30N6O12
Net Charge0
Average Mass810.732
Monoisotopic Mass810.19217
SMILESO=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-
InChIKeyMFZCIDXOLLEMOO-GYSGTQPESA-N
ChEBI Ontology
Outgoing Relation(s)
myo-inositol hexanicotinate (CHEBI:31699) has functional parent myo-inositol (CHEBI:17268)
myo-inositol hexanicotinate (CHEBI:31699) has functional parent nicotinic acid (CHEBI:15940)
myo-inositol hexanicotinate (CHEBI:31699) is a inositol hexanicotinate (CHEBI:33064)
IUPAC Name 
(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate
Synonyms  Source
Inositol hexanicotinateKEGG COMPOUND
Inositol niacinateKEGG COMPOUND
Manual XrefsDatabases
1445DrugCentral
D01813KEGG DRUG
Registry NumbersSources
Beilstein:471092Beilstein
Beilstein:77649Beilstein
CAS:6556-11-2KEGG COMPOUND