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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 20:47:12 UTC

Update Date

2022-09-22 18:34:52 UTC

HMDB ID

HMDB0341377

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pseudoerythromycin A enol ether

Description

Pseudoerythromycin A enol ether belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review a small amount of articles have been published on Pseudoerythromycin A enol ether.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092223252D          

 64 67  0  0  1  0            999 V2000
    5.4205    2.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    2.1440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8385    2.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    2.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065    1.4264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8889    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241    1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7893    1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -1.1503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7824   -0.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8875   -1.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   -2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -1.9536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6467   -2.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117   -1.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8712   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8910    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076   -1.7540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1035   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   -1.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -2.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9616   -3.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -2.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -2.1488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7291   -2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -2.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -2.1372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7569   -1.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -2.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143   -3.5660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4894   -3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -3.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -4.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9440   -5.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -5.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -4.9948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4693   -4.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -5.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -6.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -4.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7167   -4.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -4.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038   -2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -0.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.7204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5496    0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  6  0  0  0
  9  6  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  6  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 20 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  6  0  0  0
 40 39  1  6  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  6  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 40 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  6  0  0  0
 37 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 60 61  1  0  0  0  0
 55 61  1  0  0  0  0
 60 62  1  0  0  0  0
  9 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  6  0  0  0
M  END


  Mrv1652309092223252D          

 64 67  0  0  1  0            999 V2000
    5.4205    2.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    2.1440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8385    2.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    2.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065    1.4264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8889    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241    1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7893    1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -1.1503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7824   -0.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8875   -1.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   -2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -1.9536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6467   -2.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117   -1.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8712   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8910    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076   -1.7540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1035   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   -1.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -2.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9616   -3.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -2.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -2.1488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7291   -2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -2.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -2.1372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7569   -1.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -2.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143   -3.5660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4894   -3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -3.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -4.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9440   -5.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -5.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -4.9948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4693   -4.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -5.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -6.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -4.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7167   -4.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -4.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038   -2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -0.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.7204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5496    0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  6  0  0  0
  9  6  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  6  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 20 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  6  0  0  0
 40 39  1  6  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  6  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 40 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  6  0  0  0
 37 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 60 61  1  0  0  0  0
 55 61  1  0  0  0  0
 60 62  1  0  0  0  0
  9 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0341377

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CC)[C@@](C)(O)[C@]1([H])OC(=O)[C@]([H])(C)[C@@]([H])(O[C@@]2([H])C[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O2)[C@]([H])(C)[C@@]([H])(O[C@]2([H])O[C@]([H])(C)C[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]2(C)CC(C)=C(O2)[C@]1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C37H65NO12/c1-14-25(39)37(10,43)32-20(4)28-18(2)16-36(9,50-28)31(49-34-27(40)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)48-32)47-26-17-35(8,44-13)30(41)23(7)46-26/h19-27,29-32,34,39-41,43H,14-17H2,1-13H3/t19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,30+,31-,32-,34+,35-,36-,37-/m1/s1

> <INCHI_KEY>
NMIWBQUQCOMGHJ-FYFYGOHNSA-N

> <FORMULA>
C37H65NO12

> <MOLECULAR_WEIGHT>
715.922

> <EXACT_MASS>
715.450676537

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
78.15102470362993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

> <JCHEM_LOGP>
2.6263458233333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.970923519093592

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.482889367040002

> <JCHEM_PKA_STRONGEST_BASIC>
9.079778976313195

> <JCHEM_POLAR_SURFACE_AREA>
165.84

> <JCHEM_REFRACTIVITY>
184.7083

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0      10.118   5.342   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       9.359   4.002   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.899   4.014   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.578   5.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.338   6.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.599   2.663   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.259   3.422   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.938   1.903   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.839   1.323   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       7.073   2.659   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0       8.724  -0.111   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.182  -0.607   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.440   0.280   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.160  -2.147   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       8.927  -1.225   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      11.631  -1.692   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.689  -2.602   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       7.257  -2.037   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0       9.615  -3.833   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.143  -3.647   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      10.541  -5.064   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      11.746  -2.230   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.275  -2.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.826  -0.570   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.648  -1.345   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.730   0.192   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.201  -3.274   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      15.127  -4.505   0.000  0.00  0.00           H+0
HETATM   29  O   UNK     0      15.730  -3.088   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.598  -4.691   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      12.995  -6.108   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      14.524  -5.922   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.069  -4.877   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.764  -4.011   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       6.961  -5.325   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       8.486  -5.371   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.224  -3.989   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       7.013  -2.667   0.000  0.00  0.00           H+0
HETATM   39  O   UNK     0       5.435  -5.312   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.187  -6.656   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       4.647  -6.635   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0       7.726  -6.678   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.478  -8.023   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       9.229  -9.367   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      10.018  -8.044   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.689  -9.345   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.149  -9.324   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       4.609  -9.302   0.000  0.00  0.00           H+0
HETATM   49  N   UNK     0       5.360 -10.646   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       6.112 -11.991   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.821 -10.625   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.398  -7.979   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0       6.938  -8.001   0.000  0.00  0.00           H+0
HETATM   54  O   UNK     0       3.858  -7.958   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.473  -2.645   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.487  -3.828   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.015  -2.149   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.037  -0.609   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.757   0.248   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.510   0.022   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.262  -1.322   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.299   1.345   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0       4.759   1.366   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0       5.548   2.689   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11   62                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19   34                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   33                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   27                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   20                                                       
CONECT   34   17   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   55                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42   52                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48   49   52                                             
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   40   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   37   56   57   61                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60   55                                                       
CONECT   62   60    9   63   64                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₅NO₁₂

Average Molecular Weight

715.922

Monoisotopic Molecular Weight

715.450676537

IUPAC Name

(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CC)[C@@](C)(O)[C@]1([H])OC(=O)[C@]([H])(C)[C@@]([H])(O[C@@]2([H])C[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O2)[C@]([H])(C)[C@@]([H])(O[C@]2([H])O[C@]([H])(C)C[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]2(C)CC(C)=C(O2)[C@]1([H])C

InChI Identifier

InChI=1S/C37H65NO12/c1-14-25(39)37(10,43)32-20(4)28-18(2)16-36(9,50-28)31(49-34-27(40)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)48-32)47-26-17-35(8,44-13)30(41)23(7)46-26/h19-27,29-32,34,39-41,43H,14-17H2,1-13H3/t19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,30+,31-,32-,34+,35-,36-,37-/m1/s1

InChI Key

NMIWBQUQCOMGHJ-FYFYGOHNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Dihydrofuran
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Amine
Organopnictogen compound
Organonitrogen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.63	ChemAxon
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	165.84 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	184.71 m³·mol⁻¹	ChemAxon
Polarizability	78.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Retention Times

Not Available

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8050752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9875064

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for Pseudoerythromycin A enol ether (HMDB0341377)

MOL for HMDB0341377 (Pseudoerythromycin A enol ether)

3D MOL for HMDB0341377 (Pseudoerythromycin A enol ether)

3D SDF for HMDB0341377 (Pseudoerythromycin A enol ether)

3D-SDF for HMDB0341377 (Pseudoerythromycin A enol ether)

PDB for HMDB0341377 (Pseudoerythromycin A enol ether)

3D PDB for HMDB0341377 (Pseudoerythromycin A enol ether)

SMILES for HMDB0341377 (Pseudoerythromycin A enol ether)

INCHI for HMDB0341377 (Pseudoerythromycin A enol ether)

Structure for HMDB0341377 (Pseudoerythromycin A enol ether)

3D Structure for HMDB0341377 (Pseudoerythromycin A enol ether)

Predicted Retention Times

Predicted Kovats Retention Indices