COMPOUND: C08452
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Entry
C08452 Compound
Name
Ichthyotherol;
2H-Pyran-3-ol, tetrahydro-2-(1-nonene-3,5,7-triynyl)-, (2S-(2alpha(E),3beta))-
Formula
C14H14O2
Exact mass
214.0994
Mol weight
214.2598
Structure
Mol file
KCF file
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CAS:
2294-61-3
PubChem:
10645
ChEBI:
5861
KNApSAcK:
C00001286
NIKKAJI:
J17.225A
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KCF data
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ATOM 16
1 C1y C 24.9766 -20.2192
2 C1y C 24.9766 -21.6184
3 O2x O 23.7173 -19.5196
4 C2b C 26.1660 -19.5196
5 C1x C 23.7173 -22.3181
6 O1a O 26.1660 -22.3181
7 C1x C 22.5280 -20.2192
8 C2b C 27.3554 -20.2192
9 C1x C 22.5280 -21.6184
10 C3b C 28.5447 -19.5196
11 C3b C 29.8041 -18.8199
12 C3b C 30.9934 -18.1203
13 C3b C 32.1828 -17.4207
14 C3b C 33.4421 -16.7211
15 C3b C 34.6546 -16.0211
16 C1a C 35.8670 -15.3211
BOND 16
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Down
6 3 7 1
7 4 8 2
8 5 9 1
9 8 10 1
10 10 11 3
11 11 12 1
12 12 13 3
13 13 14 1
14 7 9 1
15 14 15 3
16 15 16 1
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