COMPOUND: C13958
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Entry
C13958 Compound
Name
12-Nitrolinoleic acid;
12-Nitro-9-cis,12-cis-octadecadienoic acid;
(9Z,12E)-12-Nitrooctadeca-9,12-dienoic acid
Formula
C18H31NO4
Exact mass
325.2253
Mol weight
325.443
Structure
Mol file
KCF file
DB search
Brite
Lipids [BR:
br08002
]
FA Fatty acyls
FA01 Fatty Acids and Conjugates
FA0112 Nitro fatty acids
C13958 (9Z,12Z)-12-Nitrooctadeca-9,12-dienoic acid
BRITE hierarchy
Other DBs
PubChem:
854200
ChEBI:
34150
LIPIDMAPS:
LMFA01120002
PDB-CCD:
LNB
[
PDBj
]
3DMET:
B04616
NIKKAJI:
J2.402.208K
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All DBs
KCF data
Show
ATOM 23
1 O6a O 17.8440 -18.7096
2 C6a C 19.0565 -18.0096
3 C1b C 20.2688 -18.7096
4 C1b C 21.4813 -18.0096
5 C1b C 22.6939 -18.7096
6 O6a O 19.0565 -16.6095
7 C1b C 23.8940 -18.0165
8 C1b C 25.1037 -18.7148
9 C1b C 26.3187 -18.0131
10 C1b C 27.5313 -18.7131
11 C2b C 28.7450 -18.0123
12 C2b C 30.1460 -18.0125
13 C1b C 31.3593 -18.7125
14 C2c C 32.5715 -18.0121
15 C2b C 33.9727 -18.0125
16 C1b C 35.1861 -18.7125
17 C1b C 36.3983 -18.0121
18 C1b C 37.6120 -18.7123
19 C1b C 38.8247 -18.0116
20 C1a C 40.0388 -18.7121
21 N2b N 32.2087 -16.6581 #+
22 O3a O 30.6347 -16.2226
23 O3a O 32.9824 -15.3242 #-
BOND 22
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 2 6 2
6 5 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 2
12 12 13 1
13 13 14 1
14 14 15 2
15 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 14 21 1
21 21 22 2
22 21 23 1
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