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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:7948 - Pedunculagin
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ChEBI Ontology
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ChEBI Name
Pedunculagin
ChEBI ID
CHEBI:7948
Stars
This entity has been manually annotated by a third party.
Supplier Information
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Formula
C34H24O22
Net Charge
0
Average Mass
784.543
Monoisotopic Mass
784.07592
InChI
InChI=1S/C34H24O22/c35-
10-
1-
6-
15(23(43)
19(10)
39)
16-
7(2-
11(36)
20(40)
24(16)
44)
31(48)
54-
27-
14(5-
52-
30(6)
47)
53-
34(51)
29-
28(27)
55-
32(49)
8-
3-
12(37)
21(41)
25(45)
17(8)
18-
9(33(50)
56-
29)
4-
13(38)
22(42)
26(18)
46/h1-
4,14,27-
29,34-
46,51H,5H2/t14-
,27-
,28+,29-
,34?/m1/s1
InChIKey
IYMHVUYNBVWXKH-ZITZVVOASA-N
SMILES
OC1O[C@@H]
2COC(=O)
c3cc(O)
c(O)
c(O)
c3-
c3c(O)
c(O)
c(O)
cc3C(=O)
O[C@H]
2[C@@H]
2OC(=O)
c3cc(O)
c(O)
c(O)
c3-
c3c(O)
c(O)
c(O)
cc3C(=O)
O[C@@H]
12
Roles Classification
Application
(s):
astringent
A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
(via
tannin
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
Pedunculagin (
CHEBI:7948
)
is a
tannin (
CHEBI:26848
)
Synonym
Source
Pedunculagin
KEGG COMPOUND
Manual Xrefs
Databases
C00002932
KNApSAcK
C10236
KEGG COMPOUND
View more database links
Registry Number
Type
Source
7045-42-3
CAS Registry Number
KEGG COMPOUND
Last Modified
28 July 2014