KEGG   COMPOUND: C09691
Entry
C09691                      Compound                               

Name
Isocaryophyllene
Formula
C15H24
Exact mass
204.1878
Mol weight
204.3511
Structure
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0103 C15 isoprenoids (sesquiterpenes)
    PR010312 Caryophyllane sesquiterpenoids
     C09691  Isocaryophyllene
Phytochemical compounds [BR:br08003]
 Terpenoids
  Sesquiterpenoids (C15)
   Humulenes
    C09691  Isocaryophyllene
Other DBs
CAS: 118-65-0
PubChem: 11881
ChEBI: 5993
ChEMBL: CHEMBL448700
LIPIDMAPS: LMPR0103120002
KNApSAcK: C00012474
3DMET: B03199
NIKKAJI: J5.303A
KCF data

ATOM        15
            1   C1z C    26.0390  -17.1038
            2   C1x C    26.0390  -18.5262
            3   C1a C    25.0124  -16.0888
            4   C1a C    24.6516  -17.4646
            5   C1x C    28.3846  -16.0046
            6   C1x C    29.7905  -15.7717
            7   C2y C    31.0068  -16.4854
            8   C1y C    27.4729  -17.0908
            9   C1y C    27.4673  -18.5203
            10  C2y C    28.3647  -19.6026
            11  C1x C    29.7591  -19.8542
            12  C2x C    31.4814  -17.8241
            13  C1x C    30.9825  -19.1560
            14  C2a C    27.6570  -20.8200
            15  C1a C    32.0952  -15.5857
BOND        16
            1     1   3 1
            2     1   4 1
            3     1   2 1
            4     5   6 1
            5     6   7 1
            6     5   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   12   7 2
            11   12  13 1
            12   13  11 1
            13    8   1 1
            14   10  14 2
            15    9   2 1
            16    7  15 1

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