COMPOUND: C13800
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Entry
C13800 Compound
Name
10-Nitrolinoleic acid;
10-Nitro-9-cis,12-cis-octadecadienoic acid;
10-Nitro-9-cis,12-cis-octadecadienoate;
(9E,12Z)-10-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
C13800 (9Z,12Z)-10-Nitrooctadeca-9,12-dienoic acid
BRITE hierarchy
Other DBs
PubChem:
854045
ChEBI:
34125
LIPIDMAPS:
LMFA01120001
PDB-CCD:
LNA
[
PDBj
]
3DMET:
B04581
NIKKAJI:
J2.402.207B
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KCF data
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ATOM 23
1 C2b C 28.8709 -17.3616
2 C1b C 30.0829 -18.0562
3 C1b C 31.2950 -17.3545
4 C1b C 32.5070 -18.0490
5 C1b C 33.7190 -17.3473
6 C1a C 34.9310 -18.0421
7 C2c C 25.0435 -17.3686
8 C1b C 26.2555 -18.0633
9 C2b C 27.4675 -17.3616
10 O6a O 12.7319 -18.0987
11 C6a C 13.9439 -17.3970
12 C1b C 15.1559 -18.0916
13 C1b C 16.3679 -17.3899
14 C1b C 17.5800 -18.0846
15 C1b C 18.7920 -17.3829
16 C1b C 20.0040 -18.0774
17 C1b C 21.2160 -17.3757
18 C1b C 22.4281 -18.0703
19 C2b C 23.6401 -17.3686
20 O6a O 13.9408 -15.9936
21 N2b N 25.0544 -16.0125 #+
22 O3a O 26.5495 -15.0871 #-
23 O3a O 23.7805 -15.0218
BOND 22
1 12 13 1
2 3 4 1
3 13 14 1
4 7 8 1
5 14 15 1
6 15 16 1
7 8 9 1
8 16 17 1
9 4 5 1
10 17 18 1
11 2 3 1
12 18 19 1
13 10 11 1
14 11 20 2
15 19 7 2
16 9 1 2
17 5 6 1
18 7 21 1
19 11 12 1
20 21 22 1
21 1 2 1
22 21 23 2
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