KEGG   COMPOUND: C10380
Entry
C10380                      Compound                               
Name
Rosmarinine;
Senecionan-11,16-dione, 1,2-dihydro-2,12-dihydroxy-, (1alpha,2alpha)-
Formula
C18H27NO6
Exact mass
353.1838
Mol weight
353.4101
Structure
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from ornithine
   Pyrrolizidine alkaloids
    C10380  Rosmarinine
Other DBs
CAS: 520-65-0
PubChem: 12566
ChEBI: 8896
KNApSAcK: C00002112
3DMET: B03793
NIKKAJI: J948.174E
LinkDB
KCF data

ATOM        25
            1   C1y C    27.1313  -19.9138
            2   N1y N    27.1489  -20.9754
            3   C1y C    25.9473  -19.2255
            4   C1y C    28.3154  -19.2430
            5   C1x C    28.3911  -21.6170
            6   C1x C    25.8656  -21.6170
            7   C1x C    24.8333  -20.4270
            8   O7x O    25.9473  -17.8664
            9   C1y C    29.3479  -20.4270
            10  C1x C    28.3154  -17.8723
            11  C7x C    24.7575  -17.1841
            12  O1a O    30.9052  -20.4270
            13  O7x O    29.5111  -17.1958
            14  C2y C    24.7575  -15.8133
            15  O6a O    23.5792  -17.8723
            16  C7x C    29.5170  -15.8192
            17  C1x C    25.9473  -15.1250
            18  C2b C    23.5792  -15.1250
            19  C1z C    28.3270  -15.1309
            20  O6a O    30.7010  -15.1250
            21  C1y C    27.1489  -15.8133
            22  C1a C    22.3835  -15.8133
            23  C1a C    27.6330  -13.7952
            24  O1a O    28.8229  -13.8011
            25  C1a C    27.1430  -16.9041
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1 #Up
            10    8  11 1
            11    9  12 1 #Down
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 1 #Down
            23   19  24 1 #Up
            24   21  25 1 #Down
            25    5   9 1
            26    6   7 1
            27   19  21 1

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