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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:80736 - Cascaroside B
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ChEBI Ontology
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ChEBI Name
Cascaroside B
ChEBI ID
CHEBI:80736
Stars
This entity has been manually annotated by a third party.
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Formula
C27H32O14
Net Charge
0
Average Mass
580.53460
Monoisotopic Mass
580.17921
InChI
InChI=1S/C27H32O14/c28-
6-
9-
4-
11-
16(26-
24(37)
22(35)
19(32)
14(7-
29)
39-
26)
10-
2-
1-
3-
13(18(10)
21(34)
17(11)
12(31)
5-
9)
40-
27-
25(38)
23(36)
20(33)
15(8-
30)
41-
27/h1-
5,14-
16,19-
20,22-
33,35-
38H,6-
8H2/t14-
,15-
,16-
,19-
,20-
,22+,23+,24-
,25-
,26+,27-
/m1/s1
InChIKey
MNAYRSRTNMVAPR-OPEXUXIQSA-N
SMILES
OC[C@H]
1O[C@@H]
(Oc2cccc3[C@@H]
(C4O[C@H]
(CO)
[C@@H]
(O)
[C@H]
(O)
[C@H]
4O)
c4cc(CO)
cc(O)
c4C(=O)
c23)
[C@H]
(O)
[C@@H]
(O)
[C@@H]
1O
ChEBI Ontology
Outgoing
Cascaroside B (
CHEBI:80736
)
is a
anthracenes (
CHEBI:46955
)
Manual Xref
Database
C16799
KEGG COMPOUND
View more database links
Registry Number
Type
Source
53861-34-0
CAS Registry Number
KEGG COMPOUND