COMPOUND: C16316
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Entry
C16316 Compound
Name
13(S)-HOT;
(9Z,11E,15Z)-(13S)-Hydroxyoctadeca-9,11,15-trienoate;
(9Z,11E,15Z)-(13S)-13-Hydroxyoctadeca-9,11,15-trienoic acid;
(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid;
13(S)-HOTrE
Formula
C18H30O3
Exact mass
294.2195
Mol weight
294.429
Structure
Mol file
KCF file
DB search
Pathway
map00592
alpha-Linolenic acid metabolism
Brite
Lipids [BR:
br08002
]
FA Fatty acyls
FA02 Octadecanoids
FA0200 Other Octadecanoids
C16316 (9Z,11E,14Z)-(13S)-13-Hydroxyoctadeca-9,11,14-trienoic acid
BRITE hierarchy
Other DBs
PubChem:
47205624
ChEBI:
84441
LIPIDMAPS:
LMFA02000051
PDB-CCD:
T24
[
PDBj
]
NIKKAJI:
J2.801.743J
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All DBs
KCF data
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ATOM 21
1 C1c C 43.4302 -22.4174
2 C2b C 43.4302 -23.8133
3 C1b C 44.6397 -21.7162
4 O1a O 42.2144 -21.7162
5 C2b C 42.2144 -24.5146
6 C2b C 44.6397 -20.3136
7 C2b C 42.2144 -25.9107
8 C2b C 41.0050 -26.6118
9 C1b C 39.7955 -25.9107
10 C1b C 38.5795 -26.6118
11 C1b C 37.3702 -25.9107
12 C1b C 36.1606 -26.6118
13 C1b C 34.9448 -25.9107
14 C1b C 33.7353 -26.6118
15 C1b C 32.5258 -25.9107
16 C6a C 31.3099 -26.6118
17 O6a O 30.1004 -25.9107
18 O6a O 31.3099 -28.0145
19 C2b C 45.8725 -19.6001
20 C1b C 47.0686 -20.2892
21 C1a C 48.2542 -19.6030
BOND 20
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 2
5 3 6 1
6 5 7 1
7 7 8 2
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 13 14 1
14 14 15 1
15 15 16 1
16 16 17 1
17 16 18 2
18 6 19 2
19 19 20 1
20 20 21 1
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