COMPOUND: C08517
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Entry
C08517 Compound
Name
Ambelline;
(3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol
Formula
C18H21NO5
Exact mass
331.142
Mol weight
331.363
Structure
Mol file
KCF file
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Brite
Phytochemical compounds [BR:
br08003
]
Alkaloids
Alkaloids derived from tyrosine
Isoquinoline alkaloids
C08517 Ambelline
BRITE hierarchy
Other DBs
CAS:
3660-62-6
PubChem:
10710
ChEBI:
2626
KNApSAcK:
C00001561
3DMET:
B05261
NIKKAJI:
J14.416I
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KCF data
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ATOM 24
1 C1z C 27.1128 -16.3695
2 C8y C 25.9654 -17.0218
3 C1y C 28.2428 -17.0394
4 C1y C 28.2485 -15.6998
5 C2x C 27.1244 -15.0532
6 C8y C 25.9537 -18.3381
7 C8x C 24.8238 -16.3578
8 N1y N 28.2428 -18.3556
9 C1x C 29.3901 -16.3928
10 C1x C 29.3785 -17.6917
11 O1a O 30.8228 -16.6316
12 C2x C 28.2718 -14.4125
13 C8y C 24.8180 -18.9963
14 C1x C 27.0952 -19.0080
15 C8y C 23.6823 -17.0161
16 C1y C 29.4075 -15.0765
17 C8y C 23.6823 -18.3381
18 O2a O 24.8821 -20.3126
19 O2x O 22.4300 -16.6083
20 O2a O 30.5433 -14.4068
21 O2x O 22.4300 -18.7401
22 C1a C 25.9478 -20.9708
23 C1x C 21.6554 -17.6741
24 C1a C 31.6849 -15.0708
BOND 28
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 1 5 1
5 2 6 2
6 2 7 1
7 3 8 1
8 3 9 1
9 4 10 1
10 4 11 1 #Up
11 5 12 2
12 6 13 1
13 6 14 1
14 7 15 2
15 9 16 1
16 13 17 2
17 13 18 1
18 15 19 1
19 16 20 1 #Down
20 17 21 1
21 18 22 1
22 19 23 1
23 20 24 1
24 8 10 1 #Up
25 8 14 1
26 12 16 1
27 15 17 1
28 21 23 1
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