KEGG   COMPOUND: C10339Help
Entry
C10339                      Compound                               

Name
Jacobine
Formula
C18H25NO6
Exact mass
351.1682
Mol weight
351.3942
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from ornithine
   Pyrrolizidine alkaloids
    C10339  Jacobine
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C10339  Jacobine
BRITE hierarchy
Other DBs
CAS: 6870-67-3
PubChem: 12525
ChEBI: 6080
KNApSAcK: C00002096
3DMET: B03754
NIKKAJI: J9.259B
KCF data Show

ATOM        25
            1   C1z C    26.5212  -14.7961
            2   C1y C    25.3314  -14.1020
            3   O2x O    26.5095  -13.3964
            4   C7x C    26.5212  -16.1725
            5   C1x C    27.7166  -14.1020
            6   C1a C    24.1301  -14.7961
            7   O7x O    27.7166  -16.8607
            8   O6a O    25.3314  -16.8664
            9   C1y C    28.9181  -14.7961
            10  C1y C    27.7166  -18.2254
            11  C1z C    30.1020  -14.1079
            12  C1a C    28.9122  -15.8925
            13  C1y C    28.9005  -18.9136
            14  C1x C    26.5970  -19.4325
            15  C7x C    31.2976  -14.8019
            16  C1a C    29.4079  -12.9064
            17  O1a O    30.4694  -12.7723
            18  N1y N    28.9181  -19.9808
            19  C2y C    30.0903  -18.2428
            20  C1x C    27.6351  -20.6280
            21  O7x O    31.2917  -16.1842
            22  O6a O    32.4872  -14.1020
            23  C1x C    30.1720  -20.6280
            24  C2x C    31.1285  -19.4325
            25  C1x C    30.0903  -16.8664
BOND        28
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9    10   7 1 #Up
            10    9  11 1
            11    9  12 1 #Down
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   11  17 1 #Up
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 2
            22   18  23 1
            23   19  24 2
            24   19  25 1
            25    2   3 1 #Down
            26   18  20 1
            27   21  25 1
            28   23  24 1

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