KEGG   COMPOUND: C09308Help
Entry
C09308                      Compound                               

Name
Rutamarin
Formula
C21H24O5
Exact mass
356.1624
Mol weight
356.4123
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Phenylpropanoids
  Coumarins
   Furanocoumarins
    C09308  Rutamarin
BRITE hierarchy
Other DBs
CAS: 14882-94-1
PubChem: 11499
ChEBI: 8920
ChEMBL: CHEMBL3577084
KNApSAcK: C00002495
PDB-CCD: LX8[PDBj]
3DMET: B02848
NIKKAJI: J13.449J
KCF data Show

ATOM        26
            1   C1d C    24.2900  -17.0100
            2   C1a C    22.8900  -17.0100
            3   C8y C    27.7200  -16.3800
            4   C8y C    27.7200  -17.7800
            5   C8x C    28.9800  -15.7500
            6   O2x O    26.4600  -15.9600
            7   C8x C    28.9100  -18.4800
            8   C1x C    26.3900  -18.2000
            9   C8y C    30.1000  -16.4500
            10  C8y C    30.1000  -17.8500
            11  O7x O    31.3600  -15.7500
            12  C8x C    31.2900  -18.5500
            13  C8y C    32.4800  -16.5200
            14  C8y C    32.4800  -17.8500
            15  O6a O    33.7400  -15.8200
            16  C1d C    33.6700  -18.5500
            17  C2b C    34.8600  -17.9200
            18  C2a C    36.0500  -18.6200
            19  C1a C    32.8300  -19.6000
            20  C1a C    34.5800  -19.6700
            21  C1y C    25.6900  -17.0100
            22  C7a C    21.7700  -15.0500
            23  O7a O    23.2400  -15.8900
            24  C1a C    20.5800  -15.7500
            25  O6a O    21.7700  -13.6500
            26  C1a C    23.3800  -18.2000
BOND        28
            1     6  21 1
            2     7  10 1
            3     9  11 1
            4    10  12 1
            5    11  13 1
            6    12  14 2
            7    13  15 2
            8    14  16 1
            9    16  17 1
            10   17  18 2
            11    8  21 1
            12    9  10 2
            13   13  14 1
            14   16  19 1
            15    1   2 1
            16   16  20 1
            17    3   4 1
            18   21   1 1
            19    3   5 2
            20    3   6 1
            21   22  23 1
            22    4   7 2
            23   22  24 1
            24    4   8 1
            25   22  25 2
            26    1  23 1
            27    5   9 1
            28    1  26 1

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