COMPOUND: C09140
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Entry
C09140 Compound
Name
Neocembrene;
Cembrene A;
(R)-Cembrene A;
(1E,5E,9E,12R)-1,5,9-Trimethyl-12-(propan-2-en-2-yl)cyclotetradeca-1,5,9-triene
Formula
C20H32
Exact mass
272.2504
Mol weight
272.4681
Structure
Mol file
KCF file
DB search
Reaction
R10898
Enzyme
4.2.3.150
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR01 Isoprenoids
PR0104 C20 isoprenoids (diterpenes)
PR010419 Cembrane diterpenoids
C09140 Neocembrene
Phytochemical compounds [BR:
br08003
]
Terpenoids
Diterpenoids (C20)
Cembrenes
C09140 Neocembrene
BRITE hierarchy
Other DBs
CAS:
31570-39-5
PubChem:
11332
ChEBI:
82800
LIPIDMAPS:
LMPR0104190001
KNApSAcK:
C00003458
3DMET:
B02712
NIKKAJI:
J18.005J
LinkDB
All DBs
KCF data
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ATOM 20
1 C2x C 13.4365 -10.4065
2 C2y C 13.4365 -11.8131
3 C1x C 15.8980 -11.8131
4 C1y C 15.8980 -10.4065
5 C1x C 14.6321 -9.7032
6 C1x C 12.2409 -12.5164
7 C1x C 12.2409 -13.9229
8 C2x C 13.4365 -14.6262
9 C2x C 15.8980 -14.6262
10 C2y C 17.0936 -13.9229
11 C1x C 17.0936 -12.5164
12 C2y C 13.4365 -16.0327
13 C1x C 14.6321 -16.7360
14 C1x C 15.8980 -16.0327
15 C1a C 12.2409 -16.7360
16 C1a C 18.2891 -14.6262
17 C1a C 14.6321 -12.5164
18 C2c C 17.0936 -9.7032
19 C2a C 18.2891 -10.4065
20 C1a C 17.0936 -8.2967
BOND 20
1 1 2 2
2 3 4 1
3 4 5 1
4 1 5 1
5 2 6 1
6 6 7 1
7 7 8 1
8 9 10 2
9 10 11 1
10 3 11 1
11 8 12 2
12 12 13 1
13 13 14 1
14 14 9 1
15 12 15 1
16 10 16 1
17 2 17 1
18 4 18 1 #Down
19 18 19 2
20 18 20 1
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