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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
Roles Classification
Application:
cardiovascular drug  A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume.
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) has role cardiovascular drug (CHEBI:35554)
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
INNs  Source
nicotinate d'inositolWHO MedNet
nicotinato de inositolWHO MedNet
Synonyms  Source
DilcitChEMBL
DilexpalChEMBL
EsanteneChEMBL
HamovannidChEMBL
Inositol hexanicotinateKEGG COMPOUND
inositol niacinateChEMBL
Brand Names  Source
HexopalChEMBL
LinodilChEMBL
PalohexChEMBL
Manual XrefsDatabases
1445DrugCentral
D01813KEGG DRUG
Registry NumbersSources
Beilstein:471092Beilstein
Beilstein:77649Beilstein
CAS:6556-11-2KEGG COMPOUND
Citations