COMPOUND: C14044
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Entry
C14044 Compound
Name
C25-Allenic-apo-aldehyde;
(3S,5R,6R)-3,5-Dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
Formula
C25H34O3
Exact mass
382.2508
Mol weight
382.5357
Structure
Mol file
KCF file
DB search
Reaction
R06952
Enzyme
1.13.11.51
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR01 Isoprenoids
PR0107 C40 isoprenoids (tetraterpenes)
C14044 C25-Allenic-apo-aldehyde
BRITE hierarchy
Other DBs
PubChem:
854282
ChEBI:
34596
LIPIDMAPS:
LMPR01070293
NIKKAJI:
J882.239E
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All DBs
KCF data
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ATOM 28
1 C4a C 17.4300 -19.7400
2 C2c C 18.6200 -19.0400
3 C2b C 19.8100 -19.8100
4 C2b C 21.0700 -19.1100
5 C2b C 22.2600 -19.8800
6 C2b C 23.4500 -19.1800
7 C2c C 24.6400 -19.9500
8 C2b C 25.9000 -19.2500
9 C2b C 27.0900 -20.0200
10 C2b C 28.3500 -19.3900
11 C2c C 29.5400 -20.0900
12 C2b C 30.7300 -19.4600
13 C0 C 31.9200 -20.1600
14 C1a C 18.6200 -17.6400
15 C1a C 24.6400 -21.3500
16 C1a C 29.5400 -21.4900
17 C2y C 33.1100 -20.9300
18 C1z C 34.3700 -20.2300
19 C1x C 35.4900 -21.0000
20 C1y C 35.4900 -22.4000
21 C1x C 34.2300 -23.0300
22 C1z C 33.1100 -22.3300
23 O1a O 36.6800 -23.1000
24 C1a C 31.7100 -22.5400
25 C1a C 35.3500 -19.2500
26 C1a C 32.3400 -23.7300
27 O1a O 34.0200 -18.9000
28 O4a O 16.2400 -18.9700
BOND 28
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 6 7 2
7 7 8 1
8 8 9 2
9 9 10 1
10 10 11 2
11 11 12 1
12 12 13 2
13 2 14 1
14 7 15 1
15 11 16 1
16 13 17 2
17 17 18 1
18 18 19 1
19 19 20 1
20 20 21 1
21 21 22 1
22 17 22 1
23 20 23 1 #Up
24 22 24 1 #Up
25 18 25 1 #Up
26 22 26 1 #Down
27 18 27 1 #Down
28 1 28 2
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