KEGG   COMPOUND: C11288Help
Entry
C11288                      Compound                               

Name
16alpha,17beta-Estriol 3-(beta-D-glucuronide)
Formula
C24H32O9
Exact mass
464.2046
Mol weight
464.5055
Structure
Mol fileKCF fileDB search
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C11288  16alpha,17beta-Estriol 3-(beta-D-glucuronide)
  ST05 Steroid conjugates
   ST0501 Glucuronides
    C11288  16alpha,17beta-Estriol 3-(beta-D-glucuronide)
BRITE hierarchy
Other DBs
PubChem: 13463
ChEBI: 45869
ChEMBL: CHEMBL1236070
LIPIDMAPS: LMST05010017
PDB-CCD: STG[PDBj]
3DMET: B04217
NIKKAJI: J901.482I
LinkDB All DBs
KCF data Show

ATOM        33
            1   O2a O    26.2124  -19.1015
            2   C1y C    25.0073  -19.7880
            3   O2x O    23.8102  -19.0877
            4   C1y C    22.6050  -19.7742
            5   C1y C    22.5971  -21.1613
            6   C1y C    23.7944  -21.8617
            7   C1y C    24.9994  -21.1749
            8   C6a C    21.3990  -19.0804
            9   O1a O    21.3851  -21.8408
            10  O1a O    23.7813  -23.2422
            11  O1a O    26.1914  -21.8618
            12  O6a O    20.1939  -19.7670
            13  O6a O    21.3920  -17.6932
            14  C1z C    33.0250  -15.2133
            15  C1y C    33.0250  -16.6005
            16  C1x C    35.4265  -16.6005
            17  C1y C    35.4265  -15.2133
            18  C1y C    34.2291  -14.5196
            19  C8x C    27.0111  -17.2657
            20  C8y C    27.0111  -18.6530
            21  C8x C    28.2155  -19.3466
            22  C8x C    28.2155  -16.5721
            23  C8y C    29.4127  -17.2657
            24  C8y C    29.4068  -18.6530
            25  C1x C    30.6052  -19.3517
            26  C1x C    31.8096  -18.6632
            27  C1y C    30.6170  -16.5773
            28  C1y C    31.8096  -17.2788
            29  C1x C    31.8323  -14.5117
            30  C1x C    30.5585  -15.1936
            31  C1a C    33.0155  -13.8257
            32  O1a O    36.6239  -14.5122
            33  O1a O    34.2207  -13.1320
BOND        37
            1    15  16 1
            2     5   9 1 #Down
            3     2   3 1
            4     6  10 1 #Up
            5     3   4 1
            6    19  20 2
            7    20  21 1
            8    21  24 2
            9    23  22 2
            10   22  19 1
            11    7  11 1 #Down
            12    4   5 1
            13    8  12 2
            14    5   6 1
            15   23  24 1
            16   24  25 1
            17   25  26 1
            18   26  28 1
            19   27  23 1
            20    8  13 1
            21    6   7 1
            22    7   2 1
            23    2   1 1 #Up
            24   27  28 1
            25   28  15 1
            26   14  29 1
            27   29  30 1
            28   30  27 1
            29    4   8 1 #Up
            30   14  31 1 #Up
            31   20   1 1
            32   14  15 1
            33   16  17 1
            34   17  18 1
            35   17  32 1 #Down
            36   18  14 1
            37   18  33 1 #Up

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