KEGG   COMPOUND: C12433Help
Entry
C12433                      Compound                               

Name
(13S)-13-Dihydrodaunorubicin;
Daunorubicinol;
13-Dihydrodaunorubicin
Formula
C27H31NO10
Exact mass
529.1948
Mol weight
529.5357
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map01057  Biosynthesis of type II polyketide products
map01130  Biosynthesis of antibiotics
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK13 Aromatic polyketides
   PK1305 Anthracyclinones
    C12433  (13S)-13-Dihydrodaunorubicin
BRITE hierarchy
Other DBs
CAS: 28008-55-1
PubChem: 582823
ChEBI: 31031
ChEMBL: CHEMBL2008019 CHEMBL2269543 CHEMBL3544589
LIPIDMAPS: LMPK13050005
3DMET: B04513
NIKKAJI: J86.140E
KCF data Show

ATOM        38
            1   C8y C    25.2000  -13.7200
            2   C8y C    25.2000  -15.1200
            3   C8y C    24.0100  -13.0900
            4   C1x C    26.3900  -13.0200
            5   C1y C    26.4600  -15.8200
            6   C8y C    24.0100  -15.8200
            7   C8y C    22.8200  -13.7900
            8   O1a O    24.0100  -11.6900
            9   C1z C    27.6500  -13.7200
            10  C1x C    27.6500  -15.1200
            11  O2a O    26.3900  -17.4300
            12  C8y C    22.8200  -15.1900
            13  O1a O    24.0100  -17.2200
            14  C5x C    21.6300  -13.0900
            15  C1y C    28.0000  -18.2700
            16  C5x C    21.6300  -15.8200
            17  C8y C    20.4400  -13.7900
            18  O5x O    21.6300  -11.7600
            19  C1x C    28.0000  -19.6000
            20  O2x O    29.1900  -17.5700
            21  C8y C    20.4400  -15.1900
            22  O5x O    21.6300  -17.2200
            23  C8x C    19.1800  -13.0900
            24  C1y C    29.1900  -20.3000
            25  C1y C    30.3100  -18.2700
            26  C8y C    19.1800  -15.8200
            27  C8x C    18.0600  -13.7900
            28  C1y C    30.3100  -19.6000
            29  N1a N    29.1900  -21.6300
            30  C1a C    31.5000  -17.5700
            31  C8x C    18.0600  -15.1900
            32  O2a O    19.1800  -17.2200
            33  O1a O    31.5000  -20.3000
            34  C1a C    18.0600  -17.8500
            35  C1c C    28.8566  -13.0100
            36  C1a C    30.0663  -13.6953
            37  O1a O    28.8566  -11.6100
            38  O1a O    28.7799  -14.5699
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14   15  11 1 #Down
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   25  30 1 #Up
            30   26  31 1
            31   26  32 1
            32   28  33 1 #Up
            33   32  34 1
            34    7  12 2
            35    9  10 1
            36   17  21 1
            37   25  28 1
            38   27  31 2
            39    9  35 1
            40   35  36 1
            41   35  37 1 #Up
            42    9  38 1 #Down

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