COMPOUND: C04717
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Entry
C04717 Compound
Name
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid;
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate;
13(S)-HPODE;
13S-Hydroperoxy-9Z,11E-octadecadienoic acid;
(9Z,11E,13S)-13-Hydroperoxy-9,11-octadecadienoic acid
Formula
C18H32O4
Exact mass
312.2301
Mol weight
312.44
Structure
Mol file
KCF file
DB search
Reaction
R03626
R13321
Pathway
map00591
Linoleic acid metabolism
map01100
Metabolic pathways
Enzyme
1.13.11.12
1.13.11.33
4.2.1.183
Brite
Lipids [BR:
br08002
]
FA Fatty acyls
FA01 Fatty Acids and Conjugates
FA0104 Hydroperoxy fatty acids
C04717 (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid
FA02 Octadecanoids
FA0200 Other Octadecanoids
C04717 (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid
BRITE hierarchy
Other DBs
CAS:
33964-75-9
PubChem:
7289
ChEBI:
15655
LIPIDMAPS:
LMFA02000034
PDB-CCD:
13S
[
PDBj
]
NIKKAJI:
J293.198B
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KCF data
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ATOM 22
1 O6a O 11.1427 -16.1381
2 C6a C 12.3556 -15.4384
3 C1b C 13.5683 -16.1381
4 C1b C 14.7811 -15.4384
5 C1b C 15.9939 -16.1381
6 C1b C 17.2065 -15.4384
7 C1b C 18.4193 -16.1381
8 C1b C 19.6321 -15.4384
9 C1b C 20.8449 -16.1381
10 C2b C 22.0576 -15.4384
11 O6a O 12.3556 -14.0390
12 C2b C 23.4570 -15.4384
13 C2b C 24.6698 -16.1381
14 C2b C 25.8826 -15.4384
15 C1c C 27.0953 -16.1381
16 C1b C 28.3081 -15.4384
17 C1b C 29.5209 -16.1381
18 C1b C 30.7325 -15.4380
19 C1b C 31.9457 -16.1379
20 C1a C 33.1578 -15.4375
21 O2a O 27.0953 -17.5374
22 O1a O 28.3081 -18.2371
BOND 21
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 2 11 2
11 10 12 2
12 12 13 1
13 13 14 2
14 14 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 15 21 1 #Down
21 21 22 1
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