COMPOUND: C08461
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Entry
C08461 Compound
Name
Thiarubrine A;
Thiarubrin A;
3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-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
C08461 Thiarubrine A
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Other DBs
CAS:
63543-09-9
PubChem:
10654
ChEBI:
9538
KNApSAcK:
C00001295
NIKKAJI:
J489.431F
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KCF data
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ATOM 15
1 C2y C 27.0900 -19.5300
2 C2x C 26.3900 -18.3400
3 S3x S 26.3900 -20.7200
4 C3b C 28.5600 -19.5300
5 C2x C 25.0600 -18.3400
6 S3x S 24.9900 -20.6500
7 C3b C 30.0300 -19.5300
8 C2y C 24.3600 -19.5300
9 C3b C 31.5700 -19.5300
10 C3b C 23.0300 -19.5300
11 C3b C 33.0400 -19.5300
12 C3b C 21.6300 -19.5300
13 C2b C 34.5100 -19.5300
14 C1a C 20.3000 -19.5300
15 C2a C 35.7000 -18.9000
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 13 15 2
15 6 8 1
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