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ChEBI
> Main
CHEBI:31699 -
myo
-inositol hexanicotinate
Main
ChEBI Ontology
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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.
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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
(1
r
,2
R
,3
S
,4
s
,5
R
,6
S
)-
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