COMPOUND: C19591
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Entry
C19591 Compound
Name
1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal
Formula
C17H16O8
Exact mass
348.0845
Mol weight
348.30
Structure
Mol file
KCF file
DB search
Reaction
R09412
R09414
Pathway
map00980
Metabolism of xenobiotics by cytochrome P450
Other DBs
PubChem:
124490263
ChEBI:
82582
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KCF data
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ATOM 25
1 C8y C 27.5806 -20.5912
2 C8y C 28.7357 -19.8862
3 C8y C 27.5747 -22.0129
4 C8y C 29.9561 -20.5970
5 O7x O 28.7420 -18.4706
6 C8x C 28.7357 -22.7177
7 C8y C 31.1881 -19.8981
8 C8y C 29.9561 -22.0129
9 C8y C 29.9738 -17.7718
10 C8y C 31.1938 -18.4825
11 C1x C 32.5267 -20.3424
12 O2a O 31.1881 -22.7177
13 O6a O 29.9629 -16.3502
14 C5x C 32.5385 -18.0560
15 C1x C 33.3619 -19.1992
16 C1a C 32.4083 -21.9949
17 O5x O 32.9827 -16.7055
18 O1a O 26.3096 -22.7213
19 C1c C 26.3677 -19.8800
20 C1c C 25.1407 -20.5884
21 C4a C 23.9136 -19.8800
22 C1b C 26.3724 -18.4632
23 O1a O 25.1611 -17.7586
24 O1a O 25.1407 -21.7217
25 O4a O 22.7144 -20.5722
BOND 27
1 1 2 1
2 1 3 2
3 2 4 2
4 2 5 1
5 3 6 1
6 4 7 1
7 4 8 1
8 5 9 1
9 7 10 2
10 7 11 1
11 8 12 1
12 9 13 2
13 10 14 1
14 11 15 1
15 12 16 1
16 14 17 2
17 6 8 2
18 9 10 1
19 14 15 1
20 3 18 1
21 1 19 1
22 19 20 1
23 20 21 1
24 19 22 1
25 22 23 1
26 20 24 1
27 21 25 2
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