COMPOUND: C08462
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Entry
C08462 Compound
Name
Thiarubrine B;
Thiarubrin B;
3-(3-Buten-1-ynyl)-6-(1,3-pentadiynyl)-1,2-dithiin
Formula
C13H8S2
Exact mass
228.0067
Mol weight
228.3326
Structure
Mol file
KCF file
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Brite
Phytochemical compounds [BR:
br08003
]
Fatty acids related compounds
Fatty acids
Polyynes
C08462 Thiarubrine B
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Other DBs
CAS:
71539-72-5
PubChem:
10655
ChEBI:
9539
KNApSAcK:
C00001296
NIKKAJI:
J489.432D
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KCF data
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ATOM 15
1 C2y C 28.5124 -19.5883
2 C2x C 27.8307 -18.3530
3 S3x S 27.7899 -20.8001
4 C3b C 29.9281 -19.6116
5 C2x C 26.4091 -18.3299
6 S3x S 26.3683 -20.7827
7 C3b C 31.3381 -19.6349
8 C2y C 25.6808 -19.5474
9 C3b C 32.7538 -19.6290
10 C3b C 24.3408 -19.5417
11 C3b C 34.1695 -19.6233
12 C3b C 23.0008 -19.5357
13 C1a C 35.5794 -19.6174
14 C2b C 21.6608 -19.5243
15 C2a C 20.4374 -18.8134
BOND 15
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 3 6 1
6 4 7 3
7 5 8 2
8 7 9 1
9 8 10 1
10 9 11 3
11 10 12 3
12 11 13 1
13 12 14 1
14 14 15 2
15 6 8 1
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