COMPOUND: C14673
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Entry
C14673 Compound
Name
Cholesta-5,7-dien-3beta-ol benzoate;
7-Dehydrocholesterol benzoate
Formula
C34H48O2
Exact mass
488.3654
Mol weight
488.7437
Structure
Mol file
KCF file
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Other DBs
CAS:
1182-06-5
PubChem:
17395672
ChEBI:
34633
NIKKAJI:
J104.438I
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KCF data
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ATOM 36
1 C1y C 25.2700 -21.0000
2 C2y C 24.0800 -21.7000
3 C1z C 25.2700 -19.6000
4 C1x C 27.6500 -21.0000
5 C1y C 22.8900 -21.0000
6 C2x C 24.0800 -23.1700
7 C1y C 26.4600 -18.9000
8 C1x C 24.0800 -18.9000
9 C1a C 25.2700 -18.2700
10 C1x C 27.6500 -19.6700
11 C1z C 21.6300 -21.7000
12 C1x C 22.8200 -19.6700
13 C2x C 22.8900 -23.8000
14 C1c C 26.4600 -17.5700
15 C2y C 21.6300 -23.1000
16 C1x C 20.4400 -21.0700
17 C1a C 21.6300 -20.3700
18 C1b C 27.6500 -16.8700
19 C1a C 25.2700 -16.8700
20 C1x C 20.4400 -23.8000
21 C1x C 19.3200 -21.7000
22 C1b C 28.8400 -17.5700
23 C1y C 19.3200 -23.1000
24 C1b C 29.9600 -16.8700
25 O7a O 18.1300 -23.8000
26 C1c C 31.1500 -17.5700
27 C1a C 32.3400 -16.8700
28 C1a C 31.1500 -18.9000
29 C7a C 16.9400 -23.1000
30 O6a O 16.9400 -21.7000
31 C8y C 15.6800 -23.8000
32 C8x C 13.2300 -23.8000
33 C8x C 13.2300 -25.2000
34 C8x C 14.4200 -25.9000
35 C8x C 15.6800 -25.2000
36 C8x C 14.4200 -23.1000
BOND 40
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 2
6 3 7 1
7 3 8 1
8 3 9 1 #Up
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 7 14 1
14 11 15 1
15 11 16 1
16 11 17 1 #Up
17 14 18 1
18 14 19 1 #Down
19 15 20 1
20 16 21 1
21 18 22 1
22 20 23 1
23 22 24 1
24 23 25 1 #Up
25 24 26 1
26 26 27 1
27 26 28 1
28 7 10 1
29 8 12 1
30 13 15 2
31 21 23 1
32 25 29 1
33 29 30 2
34 29 31 1
35 32 33 2
36 33 34 1
37 34 35 2
38 35 31 1
39 31 36 2
40 32 36 1
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