KEGG   COMPOUND: C11346
Entry
C11346                      Compound                               
Name
16alpha,17beta-Estriol 17-(beta-D-glucuronide)
Formula
C24H32O9
Exact mass
464.2046
Mol weight
464.5055
Structure
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C11346  16alpha,17beta-Estriol 17-(beta-D-glucuronide)
  ST05 Steroid conjugates
   ST0501 Glucuronides
    C11346  16alpha,17beta-Estriol 17-(beta-D-glucuronide)
Glycosides [BR:br08021]
 O-glycosides
  Saponins
   Steroid
    C11346  16alpha,17beta-Estriol 17-(beta-D-glucuronide)
Other DBs
CAS: 7219-89-8
PubChem: 13521
ChEBI: 772
LIPIDMAPS: LMST05010019
3DMET: B04221
NIKKAJI: J745.319A
LinkDB
KCF data

ATOM        33
            1   C1y C    29.6304  -18.2581
            2   C1y C    29.6304  -19.6173
            3   O2x O    30.8197  -20.2932
            4   C1y C    31.9879  -19.6173
            5   C1y C    31.9879  -18.2581
            6   C1y C    30.8197  -17.5750
            7   O1a O    30.8214  -16.2087
            8   C6a C    33.1677  -20.2923
            9   O1a O    33.1677  -17.5760
            10  O1a O    28.4583  -17.5745
            11  O2a O    28.3809  -20.2727
            12  O6a O    34.3466  -19.6154
            13  O6a O    33.1687  -21.6515
            14  C1z C    27.1933  -22.3436
            15  C1y C    27.1933  -23.7239
            16  C1x C    29.5788  -23.7239
            17  C1y C    29.5788  -22.3436
            18  C1y C    28.3893  -21.6535
            19  C8x C    21.2051  -24.3854
            20  C8y C    21.2051  -25.7657
            21  C8x C    22.4084  -26.4557
            22  C8x C    22.4084  -23.6953
            23  C8y C    23.5978  -24.3854
            24  C8y C    23.5918  -25.7657
            25  C1x C    24.7823  -26.4608
            26  C1x C    25.9857  -25.7760
            27  C1y C    24.7942  -23.7004
            28  C1y C    25.9857  -24.3986
            29  C1x C    26.0085  -21.6454
            30  C1x C    24.8057  -22.3238
            31  O1a O    20.0078  -26.4486
            32  C1a C    27.1840  -20.9628
            33  O1a O    30.7752  -21.6461
BOND        37
            1     8  13 2
            2     1   2 1
            3     4   8 1 #Up
            4     2   3 1
            5     5   9 1 #Down
            6     3   4 1
            7     1  10 1 #Down
            8     4   5 1
            9     2  11 1 #Up
            10    5   6 1
            11    6   1 1
            12    6   7 1 #Up
            13   17  18 1
            14   18  14 1
            15   15  16 1
            16   19  20 2
            17   20  21 1
            18   21  24 2
            19   23  22 2
            20   22  19 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24   26  28 1
            25   27  23 1
            26   27  28 1
            27   28  15 1
            28   14  29 1
            29   29  30 1
            30   30  27 1
            31   14  15 1
            32   16  17 1
            33   20  31 1
            34   14  32 1 #Up
            35   18  11 1 #Up
            36    8  12 1
            37   17  33 1 #Down

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