KEGG   COMPOUND: C08031
Entry
C08031                      Compound                               

Name
Erythromycin estolate;
Erythromycin estorate
Formula
C40H71NO14. C12H26O4S
Exact mass
1055.6426
Mol weight
1056.3875
Structure
Remark
Same as: D00851
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK04 Macrolides and lactone polyketides
   C08031  Erythromycin estolate
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D10 ANTI-ACNE PREPARATIONS
   D10A ANTI-ACNE PREPARATIONS FOR TOPICAL USE
    D10AF Antiinfectives for treatment of acne
     D10AF02 Erythromycin
      D00851  Erythromycin estolate (USP)
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01F MACROLIDES, LINCOSAMIDES AND STREPTOGRAMINS
    J01FA Macrolides
     J01FA01 Erythromycin
      D00851  Erythromycin estolate (USP)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AA Antibiotics
     S01AA17 Erythromycin
      D00851  Erythromycin estolate (USP)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00851
 Drug transporters
  D00851
Other DBs
CAS: 3521-62-8
PubChem: 10231
ChEBI: 4846
ChEMBL: CHEMBL2218877
LIPIDMAPS: LMPK04000015
NIKKAJI: J383.158B
KCF data

ATOM        72
            1   C1y C    24.3083  -12.0735
            2   C1y C    24.3083  -13.3627
            3   C1y C    25.4271  -11.4289
            4   O7a O    23.2116  -11.4289
            5   O2a O    23.2116  -13.9999
            6   O2x O    25.4271  -14.0221
            7   C1x C    26.5384  -12.0735
            8   N1c N    25.4123  -10.1545
            9   C7a C    22.5670  -10.3324
            10  C1y C    18.4624  -14.4666
            11  C1y C    26.5384  -13.3627
            12  C1a C    26.5162   -9.5174
            13  C1a C    25.0715   -8.9098
            14  C1b C    21.3075  -10.3324
            15  O6a O    23.2116   -9.2357
            16  C1y C    17.3584  -15.1039
            17  C1z C    18.4624  -13.1923
            18  C1a C    27.6423  -13.9999
            19  C1a C    20.6777   -9.2432
            20  C1y C    17.3584  -16.3856
            21  C1a C    16.4472  -14.1852
            22  C1x C    17.3584  -12.5477
            23  C1a C    19.6923  -12.8588
            24  O1a O    18.6551  -11.9031
            25  O2a O    18.2475  -18.5566
            26  C1y C    16.2620  -17.0229
            27  C1y C    17.3584  -11.2733
            28  C1y C    19.9886  -19.6309
            29  C7x C    15.1432  -16.3856
            30  C1a C    16.2620  -18.2973
            31  C5x C    16.2620  -10.6362
            32  C1a C    18.4624  -10.6362
            33  C1x C    20.3221  -18.3787
            34  O2x O    20.8777  -20.5495
            35  O7x O    15.1432  -15.1039
            36  O6a O    14.0465  -17.0229
            37  C1y C    15.1432  -11.2733
            38  O5x O    16.2620   -9.3470
            39  C1z C    21.5520  -18.0452
            40  C1y C    22.1373  -20.2162
            41  C1y C    14.0465  -14.4666
            42  C1y C    15.1432  -12.5477
            43  C1a C    14.0465  -10.6362
            44  C1y C    22.4634  -18.9567
            45  O2a O    21.0260  -16.7709
            46  C1a C    22.4411  -17.1488
            47  C1a C    23.0412  -21.1127
            48  C1z C    14.0465  -13.1923
            49  C1b C    12.9277  -15.0964
            50  O1a O    16.2545  -13.1850
            51  O1a O    23.7006  -18.6232
            52  C1a C    22.0189  -15.3040
            53  C1a C    12.5276  -13.7479
            54  O1a O    12.4683  -12.1697
            55  C1a C    12.5944  -16.3263
            56  C1b C    33.9994  -22.7205
            57  C1b C    32.7843  -22.0241
            58  C1b C    35.2146  -22.0166
            59  C1b C    31.5692  -22.7278
            60  O2a O    36.4149  -22.7130
            61  C1b C    30.3466  -22.0314
            62  S4a S    37.6373  -22.0093
            63  C1b C    29.1391  -22.7353
            64  O1d O    38.8450  -22.7057
            65  O1d O    38.6302  -21.0089
            66  O1d O    36.4149  -21.3127
            67  C1b C    27.9165  -22.0389
            68  C1b C    26.7088  -22.7426
            69  C1b C    25.5012  -22.0462
            70  C1b C    24.2859  -22.7501
            71  C1b C    23.0709  -22.0611
            72  C1a C    21.8633  -22.7575
BOND        73
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9    10   5 1 #Down
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   10  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 1
            22   17  23 1 #Down
            23   17  24 1 #Up
            24   20  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   28  25 1 #Up
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1
            31   27  32 1 #Down
            32   28  33 1
            33   28  34 1
            34   29  35 1
            35   29  36 2
            36   31  37 1
            37   31  38 2
            38   33  39 1
            39   34  40 1
            40   35  41 1
            41   37  42 1
            42   37  43 1 #Up
            43   39  44 1
            44   39  45 1 #Up
            45   39  46 1
            46   40  47 1 #Down
            47   41  48 1
            48   41  49 1 #Down
            49   42  50 1 #Up
            50   44  51 1 #Up
            51   45  52 1
            52   48  53 1 #Down
            53   48  54 1 #Up
            54   49  55 1
            55    7  11 1
            56   40  44 1
            57   42  48 1
            58   56  57 1
            59   56  58 1
            60   57  59 1
            61   58  60 1
            62   59  61 1
            63   60  62 1
            64   61  63 1
            65   62  64 1
            66   62  65 2
            67   62  66 2
            68   63  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   71  72 1

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