COMPOUND: C08338
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Entry
C08338 Compound
Name
Proacacipetalin;
3-Butenenitrile, 2-(beta-D-glucopyranosyloxy)-3-methyl-, (S)-
Formula
C11H17NO6
Exact mass
259.1056
Mol weight
259.2558
Structure
Mol file
KCF file
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Brite
Phytochemical compounds [BR:
br08003
]
Amino acid related compounds
Cyanogenic glucosides
Cyanogenic glucosides derived from leucine
C08338 Proacacipetalin
Glycosides [BR:
br08021
]
O-glycosides
Cyanogenic glycosides
C08338 Proacacipetalin
BRITE hierarchy
Other DBs
CAS:
66871-89-4
PubChem:
10536
ChEBI:
8423
KNApSAcK:
C00001452
NIKKAJI:
J2.582.434B
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All DBs
KCF data
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ATOM 18
1 C1y C 26.6524 -17.0379
2 O2x O 25.4310 -16.3716
3 C1y C 26.6698 -18.4347
4 O2a O 27.8738 -16.3250
5 C1y C 24.2270 -17.0789
6 C1y C 25.4835 -19.1417
7 O1a O 27.8679 -19.1126
8 C1c C 29.1010 -17.0263
9 C1y C 24.2038 -18.4698
10 C1b C 23.0057 -16.4067
11 O1a O 25.4835 -20.5326
12 C2c C 30.3282 -16.3250
13 C3b C 29.0952 -18.4464
14 O1a O 23.0583 -19.1768
15 O1a O 21.8192 -17.1139
16 C1a C 31.5496 -17.0263
17 C2a C 30.3224 -14.9048
18 N3a N 29.1535 -19.8664
BOND 18
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 3 6 1
6 3 7 1 #Down
7 4 8 1
8 5 9 1
9 5 10 1 #Up
10 6 11 1 #Up
11 8 12 1
12 8 13 1 #Up
13 9 14 1 #Down
14 10 15 1
15 12 16 1
16 12 17 2
17 13 18 3
18 6 9 1
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