COMPOUND: C11254
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Entry
C11254 Compound
Name
Carminate;
Carmine;
Carminic acid;
7-Carboxy-4,6-dihydroxy-8-methyl-9,10-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,3-diolate
Formula
C22H20O13
Exact mass
492.0904
Mol weight
492.38
Structure
Mol file
KCF file
DB search
Reaction
R13033
Enzyme
1.1.3.50
Brite
Glycosides [BR:
br08021
]
C-glycosides
C11254 Carmine
BRITE hierarchy
Other DBs
CAS:
1260-17-9
PubChem:
13431
ChEBI:
78310
NIKKAJI:
J107.996D
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KCF data
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ATOM 35
1 C1y C 15.0681 -15.9792
2 O2x O 15.0681 -14.5775
3 C1y C 13.8766 -13.8766
4 C1y C 12.6151 -14.5775
5 C1y C 12.6151 -15.9792
6 C1y C 13.8066 -16.6800
7 C1b C 13.8766 -12.4750
8 O1a O 11.4237 -13.8766
9 O1a O 11.4237 -16.6800
10 O1a O 15.0681 -11.7741
11 O1a O 13.8066 -18.0817
12 C8y C 16.2595 -16.7501
13 C8y C 16.2595 -18.1518
14 C8y C 17.4509 -18.8526
15 C8y C 17.4509 -16.0493
16 C8y C 18.7124 -16.7501
17 C8y C 18.7124 -18.1518
18 C5x C 19.9039 -18.8526
19 C5x C 19.9039 -16.0493
20 C8y C 21.0953 -16.7501
21 C8y C 21.0953 -18.1518
22 C8x C 22.2867 -18.8526
23 C8y C 23.5482 -18.1518
24 C8y C 23.5482 -16.7501
25 C8y C 22.3568 -16.0493
26 O5x O 19.9039 -14.6476
27 O5x O 19.9039 -20.2543
28 C1a C 22.3568 -14.6476
29 C6a C 24.7397 -16.0493
30 O6a O 25.9311 -16.7501
31 O6a O 24.7397 -14.6476
32 O1a O 24.7397 -18.8526
33 O1a O 17.4509 -14.6476
34 O1a O 17.4509 -20.2543
35 O1a O 15.0681 -18.8526
BOND 38
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 1 1
7 3 7 1 #Up
8 4 8 1 #Down
9 5 9 1 #Up
10 7 10 1
11 6 11 1 #Down
12 25 28 1
13 20 19 1
14 24 29 1
15 19 16 1
16 29 30 1
17 16 15 2
18 29 31 2
19 15 12 1
20 23 32 1
21 15 33 1
22 12 13 2
23 14 34 1
24 13 14 1
25 13 35 1
26 14 17 2
27 20 21 2
28 21 22 1
29 22 23 2
30 23 24 1
31 24 25 2
32 25 20 1
33 16 17 1
34 19 26 2
35 17 18 1
36 18 27 2
37 18 21 1
38 1 12 1 #Up
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