COMPOUND: C13816
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Entry
C13816 Compound
Name
(9R,13R)-12-Oxo-phytodienoic acid;
(9R,13R)-12-Oxo-phyto-10Z,15Z-dienoic acid;
(10Z,15Z)-(9R,13R)-12-Oxophyto-10,15-dienoic acid;
(15Z)-12-Oxophyto-10,15-dienoate;
(9R,13R)-OPDA
Formula
C18H28O3
Exact mass
292.2038
Mol weight
292.4131
Structure
Mol file
KCF file
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Reaction
R12992
Enzyme
1.3.1.42
Brite
Lipids [BR:
br08002
]
FA Fatty acyls
FA02 Octadecanoids
FA0201 12-oxophytodienoic acid metabolites
C13816 (10Z,15Z)-(9R,13R)-12-Oxophyto-10,15-dienoic acid
BRITE hierarchy
Other DBs
PubChem:
854061
3DMET:
B04590
NIKKAJI:
J1.962.683K
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KCF data
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ATOM 21
1 C1y C 24.5194 -15.9674
2 C1y C 24.5194 -17.3692
3 C2x C 23.1644 -15.5468
4 C1b C 25.7343 -15.2197
5 C5x C 23.2110 -17.7897
6 C1b C 25.7343 -18.0701
7 C2x C 22.3700 -16.6683
8 C1b C 26.9492 -15.9206
9 O5x O 22.8373 -19.1447
10 C2b C 26.9492 -17.3692
11 C1b C 28.1173 -15.2197
12 C2b C 28.3510 -17.3692
13 C1b C 29.3790 -15.9206
14 C1b C 29.5659 -18.0701
15 C1b C 30.5472 -15.2197
16 C1a C 30.7808 -17.3224
17 C1b C 31.8088 -15.8740
18 C1b C 32.9770 -15.1731
19 C6a C 34.1918 -15.8740
20 O6a O 35.4067 -15.1731
21 O6a O 34.1918 -17.2758
BOND 21
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Up
6 3 7 2
7 4 8 1
8 5 9 2
9 6 10 1
10 8 11 1
11 10 12 2
12 11 13 1
13 12 14 1
14 13 15 1
15 14 16 1
16 15 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 19 21 2
21 5 7 1
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