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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:135596 - micinicate
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ChEBI Ontology
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ChEBI Name
micinicate
ChEBI ID
CHEBI:135596
Stars
This entity has been manually annotated by a third party.
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Formula
C23H27NO4
Net Charge
0
Average Mass
381.466
Monoisotopic Mass
381.19401
InChI
InChI=1S/C23H27NO4/c1-
16-
12-
19(14-
23(2,3)
13-
16)
27-
22(26)
20(17-
8-
5-
4-
6-
9-
17)
28-
21(25)
18-
10-
7-
11-
24-
15-
18/h4-
11,15-
16,19-
20H,12-
14H2,1-
3H3/t16-
,19+,20?/m0/s1
InChIKey
JVISQUVIQOJOOQ-VPSRXSMPSA-N
SMILES
C=1N=CC=CC1C(=O)OC(C(O[C@]2(CC(C[C@](C2)(C)[H])(C)C)[H])=O)(C3=CC=CC=C3)[H]
ChEBI Ontology
Outgoing
micinicate (
CHEBI:135596
)
has functional parent
benzyl alcohol (
CHEBI:17987
)
micinicate (
CHEBI:135596
)
is a
carboxylic ester (
CHEBI:33308
)
Synonym
Source
nicotinoyl cyclandelate
DrugCentral
Manual Xref
Database
1799
DrugCentral
View more database links
Registry Number
Type
Source
39537-99-0
CAS Registry Number
DrugCentral
Last Modified
23 February 2017