COMPOUND: C14827
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Entry
C14827 Compound
Name
9(S)-HPODE;
9(S)-HPOD;
(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid;
(9S,10E,12Z)-9-Hydroperoxy-10,12-octadecadienoate
Formula
C18H32O4
Exact mass
312.2301
Mol weight
312.4443
Structure
Mol file
KCF file
DB search
Reaction
R07057
R09699
Pathway
map00591
Linoleic acid metabolism
map01100
Metabolic pathways
Enzyme
1.13.11.58
4.2.1.121
Brite
Lipids [BR:
br08002
]
FA Fatty acyls
FA02 Octadecanoids
FA0200 Other Octadecanoids
C14827 (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid
BRITE hierarchy
Other DBs
CAS:
29774-12-7
PubChem:
17395825
ChEBI:
177850
34498
LIPIDMAPS:
LMFA02000012
NIKKAJI:
J293.200H
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All DBs
KCF data
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ATOM 22
1 C1b C 24.9200 -22.8200
2 C1b C 26.1100 -22.1200
3 C1b C 23.7300 -22.1200
4 C1c C 27.3700 -22.8200
5 C1b C 22.4700 -22.8200
6 C1b C 21.2800 -22.1200
7 C1b C 20.0900 -22.8200
8 C1b C 18.8300 -22.1200
9 C6a C 17.6400 -22.8200
10 O6a O 16.4500 -22.1200
11 O6a O 17.6400 -24.2200
12 C2b C 28.6300 -22.1900
13 C2b C 29.8200 -22.8900
14 O2a O 27.3700 -24.2200
15 C2b C 31.0800 -22.2600
16 C2b C 32.4800 -22.2600
17 C1b C 33.6700 -22.9600
18 C1b C 34.8881 -22.2699
19 C1b C 36.0695 -22.9650
20 C1b C 37.2749 -22.2820
21 C1a C 38.4461 -22.9709
22 O1a O 26.1576 -24.9200
BOND 21
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 9 11 2
11 4 12 1
12 12 13 2
13 4 14 1 #Up
14 13 15 1
15 15 16 2
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 20 21 1
21 14 22 1
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