COMPOUND: C05669
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Entry
C05669 Compound
Name
beta-Nitropropanoate;
beta-Nitropropanoic acid;
beta-Nitropropionic acid;
3-Nitropropanoate;
3-Nitropropionic acid
Formula
C3H5NO4
Exact mass
119.0219
Mol weight
119.0761
Structure
Mol file
KCF file
DB search
Reaction
R00916
R03900
Pathway
map00410
beta-Alanine metabolism
Enzyme
1.3.1.16
Other DBs
CAS:
504-88-1
PubChem:
7977
ChEBI:
16348
KNApSAcK:
C00018684
PDB-CCD:
3NP
[
PDBj
]
3DMET:
B00833
NIKKAJI:
J12.998D
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KCF data
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ATOM 8
1 O3a O 9.2624 -6.4400 #-
2 N2b N 10.4749 -7.1400 #+
3 C1b C 11.6873 -6.4400
4 C1b C 12.8997 -7.1400
5 C6a C 14.1122 -6.4400
6 O6a O 15.3246 -7.1400
7 O3a O 10.4749 -8.5398
8 O6a O 14.1122 -5.0403
BOND 7
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 2 7 2
7 5 8 2
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