COMPOUND: C08345
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Entry
C08345 Compound
Name
Zierin;
Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-3-hydroxy-, (S)
Formula
C14H17NO7
Exact mass
311.1005
Mol weight
311.2873
Structure
Mol file
KCF file
DB search
Brite
Phytochemical compounds [BR:
br08003
]
Amino acid related compounds
Cyanogenic glucosides
Cyanogenic glucosides derived from phenylalanine
C08345 Zierin
Glycosides [BR:
br08021
]
O-glycosides
Cyanogenic glycosides
C08345 Zierin
BRITE hierarchy
Other DBs
CAS:
645-02-3
PubChem:
10542
ChEBI:
10111
KNApSAcK:
C00001460
NIKKAJI:
J16.158F
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All DBs
KCF data
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ATOM 22
1 C1y C 25.4111 -17.4186
2 O2a O 26.6350 -16.7016
3 O2x O 24.1987 -16.7542
4 C1y C 25.4285 -18.8115
5 C1c C 27.8589 -17.4127
6 C1y C 23.0039 -17.4593
7 C1y C 24.2511 -19.5226
8 O1a O 26.6291 -19.4818
9 C8y C 29.0770 -16.7016
10 C3b C 27.8531 -18.8291
11 C1y C 23.0389 -18.8465
12 C1b C 21.7741 -16.7892
13 O1a O 24.2511 -20.8981
14 C8x C 30.3068 -17.4127
15 C8x C 29.0829 -15.2854
16 N3a N 27.8472 -20.2453
17 O1a O 21.8324 -19.5576
18 O1a O 20.6026 -17.4943
19 C8y C 31.5249 -16.7016
20 C8x C 30.3068 -14.5860
21 C8x C 31.5249 -15.2913
22 O1a O 32.7488 -17.4127
BOND 23
1 1 2 1 #Up
2 1 3 1
3 1 4 1
4 2 5 1
5 3 6 1
6 4 7 1
7 4 8 1 #Down
8 5 9 1
9 5 10 1 #Up
10 6 11 1
11 6 12 1 #Up
12 7 13 1 #Up
13 9 14 2
14 9 15 1
15 10 16 3
16 11 17 1 #Down
17 12 18 1
18 14 19 1
19 15 20 2
20 19 21 2
21 19 22 1
22 7 11 1
23 20 21 1
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