KEGG   COMPOUND: C09690
Entry
C09690                      Compound                               
Name
alpha-Irone;
(+)-cis-alpha-Irone
Formula
C14H22O
Exact mass
206.1671
Mol weight
206.32
Structure
Comment
(+)-trans-alpha-Irone [CPD:C11350]
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Sesquiterpenoids (C15)
   Others
    C09690  alpha-Irone
Other DBs
CAS: 35124-13-1
PubChem: 11880
KNApSAcK: C00003153
NIKKAJI: J4.239K J65.765D
LinkDB
KCF data

ATOM        15
            1   C1y C    26.0830  -17.7304
            2   C1z C    24.8706  -17.0253
            3   C2y C    26.0830  -19.1292
            4   C1y C    23.6525  -17.7304
            5   C1a C    25.5526  -15.8071
            6   C1a C    24.1538  -15.8071
            7   C2x C    24.8706  -19.8286
            8   C1a C    27.2952  -19.8286
            9   C1x C    23.6525  -19.1292
            10  C1a C    22.4445  -17.0339
            11  C2b C    27.2835  -17.0253
            12  C2b C    28.4959  -17.7187
            13  C5a C    29.7023  -17.0193
            14  C1a C    29.6964  -15.6148
            15  O5a O    30.9145  -17.7130
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     7   9 1
            10    4  10 1 #Up
            11    1  11 1 #Up
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   13  15 2

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