CHEBI:31699 - myo-inositol hexanicotinate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name myo-inositol hexanicotinate
ChEBI ID CHEBI:31699
ChEBI ASCII Name myo-inositol hexanicotinate
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C42H30N6O12
Net Charge 0
Average Mass 810.72084
Monoisotopic Mass 810.19217
InChI InChI=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-
InChIKey MFZCIDXOLLEMOO-GYSGTQPESA-N
SMILES O=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
ChEBI Ontology
Outgoing 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 Sources
Inositol hexanicotinate KEGG COMPOUND
Inositol niacinate KEGG COMPOUND
Manual Xrefs Databases
1445 DrugCentral
D01813 KEGG DRUG
View more database links
Registry Numbers Types Sources
471092 Beilstein Registry Number Beilstein
6556-11-2 CAS Registry Number KEGG COMPOUND
77649 Beilstein Registry Number Beilstein
Last Modified
22 February 2017