COMPOUND: C09165
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Entry
C09165 Compound
Name
Chalepensin;
3-(alpha,alpha-Dimethylallyl)psoralen
Formula
C16H14O3
Exact mass
254.0943
Mol weight
254.2806
Structure
Mol file
KCF file
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Brite
Phytochemical compounds [BR:
br08003
]
Phenylpropanoids
Coumarins
Furanocoumarins
C09165 Chalepensin
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Other DBs
CAS:
13164-03-9
PubChem:
11357
ChEBI:
3572
KNApSAcK:
C00002456
3DMET:
B02733
NIKKAJI:
J15.415F
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All DBs
KCF data
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ATOM 19
1 C8y C 29.6100 -17.1500
2 C8y C 29.6100 -15.7500
3 C8x C 28.4200 -17.7800
4 C8x C 30.8000 -17.8500
5 C8x C 30.8700 -15.0500
6 O7x O 28.4200 -14.9800
7 C8y C 27.2300 -17.0800
8 C8y C 32.0600 -17.1500
9 C8y C 32.0600 -15.7500
10 C8y C 27.2300 -15.6800
11 C1d C 25.9700 -17.7800
12 C8x C 33.3900 -17.6400
13 O2x O 33.3900 -15.3300
14 O6a O 26.0400 -14.9800
15 C2b C 24.7800 -17.0800
16 C1a C 25.2000 -18.9700
17 C1a C 26.6000 -18.9700
18 C8x C 34.2300 -16.5200
19 C2a C 23.5200 -17.7100
BOND 21
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 4 8 2
8 5 9 2
9 6 10 1
10 7 11 1
11 8 12 1
12 9 13 1
13 10 14 2
14 11 15 1
15 11 16 1
16 11 17 1
17 12 18 2
18 15 19 2
19 7 10 1
20 8 9 1
21 13 18 1
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