KEGG   COMPOUND: C11887
Entry
C11887                      Compound                               

Name
Abietal;
Abietaldehyde;
Abietinal;
Abieta-7,13-dien-18-al;
(1R,4aR,4bR,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbaldehyde
Formula
C20H30O
Exact mass
286.2297
Mol weight
286.4516
Structure
Reaction
Pathway
map00904  Diterpenoid biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Enzyme
1.2.1.74        1.14.14.145
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0104 C20 isoprenoids (diterpenes)
    PR010405 Abietane diterpenoids
     C11887  Abietal
Other DBs
CAS: 6704-50-3
PubChem: 14049
ChEBI: 29509
ChEMBL: CHEMBL563793
KNApSAcK: C00000869
3DMET: B04366
NIKKAJI: J15.229C
KCF data

ATOM        21
            1   C1z C    23.7111  -22.8737
            2   C4a C    23.1337  -24.2216
            3   C1a C    24.3421  -24.5016
            4   O4a O    21.9901  -24.5773
            5   C2y C    28.5896  -18.6792
            6   C1x C    26.1563  -18.6697
            7   C1x C    27.3852  -17.9835
            8   C1y C    26.1565  -20.0721
            9   C1x C    26.1443  -22.8952
            10  C2x C    27.3713  -22.1877
            11  C1c C    29.7944  -17.9774
            12  C1y C    24.9412  -22.1908
            13  C1z C    24.9537  -20.7819
            14  C1x C    23.7503  -20.0557
            15  C1x C    22.4503  -20.7459
            16  C1x C    22.5006  -22.1548
            17  C1a C    24.9412  -19.3762
            18  C2x C    28.5793  -20.0613
            19  C2y C    27.3713  -20.7537
            20  C1a C    29.7875  -16.5787
            21  C1a C    30.9883  -18.6627
BOND        23
            1     2   4 2
            2     1   2 1 #Down
            3     1   3 1 #Up
            4    13  14 1
            5    14  15 1
            6    15  16 1
            7    16   1 1
            8     1  12 1
            9    13   8 1
            10    8  19 1
            11    7   6 1
            12    5  11 1
            13   13  17 1 #Up
            14    5  18 2
            15    8   6 1
            16   18  19 1
            17   12   9 1
            18   11  20 1
            19    5   7 1
            20   11  21 1
            21    9  10 1
            22   19  10 2
            23   12  13 1

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