MiMeDB: Showing metabocard for Glysperin A (MMDBc0021035)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 11:09:44 UTC

Update Date

2022-08-31 06:47:14 UTC

Metabolite ID

MMDBc0021035

Metabolite Identification

Common Name

Glysperin A

Description

(2R)-2-amino-N-[(2R,3S,4S,5R,6R)-5-amino-2-{[(2S,3R,4R,5R,6S)-6-{[(2R,3S,4S,5R)-2-{[(2R,3S,4S,5S)-5-(4-{[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]carbamoyl}phenoxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,5-dihydroxy-6-methylideneoxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl]propanimidic acid belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars (2R)-2-amino-N-[(2R,3S,4S,5R,6R)-5-amino-2-{[(2S,3R,4R,5R,6S)-6-{[(2R,3S,4S,5R)-2-{[(2R,3S,4S,5S)-5-(4-{[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]carbamoyl}phenoxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,5-dihydroxy-6-methylideneoxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl]propanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152113092D          

 88 92  0  0  1  0            999 V2000
  -14.7306    5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4119    9.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299   10.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   10.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   11.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4420    8.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166   10.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9101    5.8201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7474    8.9210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6450    9.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   10.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9571    7.6724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5961   10.3254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5679    8.8348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4185    7.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9806    8.5985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9035    8.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8077    6.2513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9873    6.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3766    9.7825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6752    8.0173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2927    6.9187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1836    9.6109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4957    7.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.5746    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5981    7.4999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6517    7.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3396    8.7710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2904   10.6029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9990    9.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4252    5.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0528    9.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267    9.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    9.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    9.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7541    6.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1065    9.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7521   11.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011    8.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7239    7.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1433    5.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5023    5.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635    9.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903    7.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0595    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    8.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2625    8.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    9.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   11.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1366    7.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   10.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1131    6.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191    8.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    7.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3951    6.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2323    9.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7776    7.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454    9.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3884    8.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2390    7.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3161    7.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0830    8.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6282    6.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3228    5.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    8.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107    7.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4722    7.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   10.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    8.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9336    6.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1668    6.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    8.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   10.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  1  0  0  0
 23  3  2  0  0  0  0
 24  9  2  0  0  0  0
 24 10  1  0  0  0  0
 25 11  2  0  0  0  0
 25 12  1  0  0  0  0
 26 19  1  6  0  0  0
 27 20  1  1  0  0  0
 28 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  0  0  0  0
 36 26  1  0  0  0  0
 36 32  1  0  0  0  0
 37 27  1  0  0  0  0
 37 34  1  0  0  0  0
 38 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 21  1  0  0  0  0
 40 24  1  0  0  0  0
 41 29  1  0  0  0  0
 42 33  1  0  0  0  0
 43 35  1  0  0  0  0
 44 34  1  0  0  0  0
 45 13  1  0  0  0  0
 21 46  1  1  0  0  0
 28 47  1  1  0  0  0
 48 14  1  0  0  0  0
 48 15  1  0  0  0  0
 49 16  1  0  0  0  0
 49 17  1  0  0  0  0
 50 18  1  0  0  0  0
 50 40  1  0  0  0  0
 29 51  1  1  0  0  0
 51 39  2  0  0  0  0
 52 19  1  0  0  0  0
 53 20  1  0  0  0  0
 30 54  1  1  0  0  0
 31 55  1  6  0  0  0
 32 56  1  1  0  0  0
 33 57  1  6  0  0  0
 34 58  1  1  0  0  0
 35 59  1  1  0  0  0
 39 60  1  4  0  0  0
 61 40  2  0  0  0  0
 62 22  1  0  0  0  0
 62 41  1  0  0  0  0
 63 23  1  0  0  0  0
 63 43  1  0  0  0  0
 64 25  1  0  0  0  0
 44 64  1  1  0  0  0
 65 26  1  0  0  0  0
 65 42  1  0  0  0  0
 66 27  1  0  0  0  0
 66 44  1  0  0  0  0
 36 67  1  6  0  0  0
 41 67  1  6  0  0  0
 37 68  1  1  0  0  0
 43 68  1  1  0  0  0
 38 69  1  6  0  0  0
 42 69  1  1  0  0  0
 21 70  1  1  0  0  0
 22 71  1  6  0  0  0
 26 72  1  1  0  0  0
 27 73  1  6  0  0  0
 28 74  1  6  0  0  0
 29 75  1  6  0  0  0
 30 76  1  6  0  0  0
 31 77  1  6  0  0  0
 32 78  1  6  0  0  0
 33 79  1  1  0  0  0
 34 80  1  6  0  0  0
 35 81  1  6  0  0  0
 36 82  1  6  0  0  0
 37 83  1  1  0  0  0
 38 84  1  6  0  0  0
 41 85  1  1  0  0  0
 42 86  1  6  0  0  0
 43 87  1  6  0  0  0
 44 88  1  6  0  0  0
M  END


  Mrv1652305152113092D          

 88 92  0  0  1  0            999 V2000
  -14.7306    5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4119    9.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299   10.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   10.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   11.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4420    8.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166   10.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9101    5.8201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7474    8.9210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6450    9.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   10.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9571    7.6724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5961   10.3254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5679    8.8348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4185    7.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9806    8.5985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9035    8.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8077    6.2513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9873    6.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3766    9.7825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6752    8.0173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2927    6.9187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1836    9.6109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4957    7.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.5746    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5981    7.4999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6517    7.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3396    8.7710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2904   10.6029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9990    9.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4252    5.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0528    9.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267    9.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    9.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    9.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7541    6.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1065    9.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7521   11.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011    8.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7239    7.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1433    5.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5023    5.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635    9.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903    7.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0595    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    8.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2625    8.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    9.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   11.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1366    7.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   10.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1131    6.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191    8.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    7.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3951    6.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2323    9.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7776    7.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454    9.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3884    8.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2390    7.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3161    7.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0830    8.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6282    6.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3228    5.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    8.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107    7.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4722    7.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   10.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    8.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9336    6.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1668    6.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    8.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   10.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  1  0  0  0
 23  3  2  0  0  0  0
 24  9  2  0  0  0  0
 24 10  1  0  0  0  0
 25 11  2  0  0  0  0
 25 12  1  0  0  0  0
 26 19  1  6  0  0  0
 27 20  1  1  0  0  0
 28 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  0  0  0  0
 36 26  1  0  0  0  0
 36 32  1  0  0  0  0
 37 27  1  0  0  0  0
 37 34  1  0  0  0  0
 38 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 21  1  0  0  0  0
 40 24  1  0  0  0  0
 41 29  1  0  0  0  0
 42 33  1  0  0  0  0
 43 35  1  0  0  0  0
 44 34  1  0  0  0  0
 45 13  1  0  0  0  0
 21 46  1  1  0  0  0
 28 47  1  1  0  0  0
 48 14  1  0  0  0  0
 48 15  1  0  0  0  0
 49 16  1  0  0  0  0
 49 17  1  0  0  0  0
 50 18  1  0  0  0  0
 50 40  1  0  0  0  0
 29 51  1  1  0  0  0
 51 39  2  0  0  0  0
 52 19  1  0  0  0  0
 53 20  1  0  0  0  0
 30 54  1  1  0  0  0
 31 55  1  6  0  0  0
 32 56  1  1  0  0  0
 33 57  1  6  0  0  0
 34 58  1  1  0  0  0
 35 59  1  1  0  0  0
 39 60  1  4  0  0  0
 61 40  2  0  0  0  0
 62 22  1  0  0  0  0
 62 41  1  0  0  0  0
 63 23  1  0  0  0  0
 63 43  1  0  0  0  0
 64 25  1  0  0  0  0
 44 64  1  1  0  0  0
 65 26  1  0  0  0  0
 65 42  1  0  0  0  0
 66 27  1  0  0  0  0
 66 44  1  0  0  0  0
 36 67  1  6  0  0  0
 41 67  1  6  0  0  0
 37 68  1  1  0  0  0
 43 68  1  1  0  0  0
 38 69  1  6  0  0  0
 42 69  1  1  0  0  0
 21 70  1  1  0  0  0
 22 71  1  6  0  0  0
 26 72  1  1  0  0  0
 27 73  1  6  0  0  0
 28 74  1  6  0  0  0
 29 75  1  6  0  0  0
 30 76  1  6  0  0  0
 31 77  1  6  0  0  0
 32 78  1  6  0  0  0
 33 79  1  1  0  0  0
 34 80  1  6  0  0  0
 35 81  1  6  0  0  0
 36 82  1  6  0  0  0
 37 83  1  1  0  0  0
 38 84  1  6  0  0  0
 41 85  1  1  0  0  0
 42 86  1  6  0  0  0
 43 87  1  6  0  0  0
 44 88  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0021035

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(N)C(O)=N[C@]1([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(CO)O[C@@]([H])(O[C@@]3([H])[C@@]([H])(O)C(=C)O[C@@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@@]([H])(OC5=CC=C(C=C5)C(=O)NCCCNCCCCNCCCCN)[C@@]4([H])O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(C)[C@]([H])(N)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C44H75N7O18/c1-21(46)39(60)51-29-31(55)28(47)22(2)62-41(29)67-36-26(19-52)65-42(33(57)32(36)56)69-38-30(54)23(3)63-43(35(38)59)68-37-27(20-53)66-44(34(37)58)64-25-11-9-24(10-12-25)40(61)50-18-8-17-49-16-7-6-15-48-14-5-4-13-45/h9-12,21-22,26-38,41-44,48-49,52-59H,3-8,13-20,45-47H2,1-2H3,(H,50,61)(H,51,60)/t21-,22-,26+,27-,28+,29+,30+,31+,32-,33-,34+,35+,36+,37-,38+,41-,42+,43+,44-/m1/s1

> <INCHI_KEY>
POXHWKVMCKMHBX-WLSDYZKCSA-N

> <FORMULA>
C44H75N7O18

> <MOLECULAR_WEIGHT>
990.115

> <EXACT_MASS>
989.516858603

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
105.16949548383681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-N-[(2R,3S,4S,5R,6R)-5-amino-2-{[(2S,3R,4R,5R,6S)-6-{[(2R,3S,4S,5R)-2-{[(2R,3S,4S,5S)-5-(4-{[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]carbamoyl}phenoxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,5-dihydroxy-6-methylideneoxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl]propanimidic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-7.342671907583982

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.067548411206577

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2961627496562387

> <JCHEM_PKA_STRONGEST_BASIC>
11.002656202098125

> <JCHEM_POLAR_SURFACE_AREA>
399.4900000000001

> <JCHEM_REFRACTIVITY>
241.11040000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-N-[(2R,3S,4S,5R,6R)-5-amino-2-{[(2S,3R,4R,5R,6S)-6-{[(2R,3S,4S,5R)-2-{[(2R,3S,4S,5S)-5-(4-{[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]carbamoyl}phenoxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,5-dihydroxy-6-methylideneoxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -27.497  10.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.302  18.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.176  18.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.998  18.252   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.664  17.482   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.329  17.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.995  18.252   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.661  18.252   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.674  19.792   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.008  17.482   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.008  20.562   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.341  18.252   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.331  17.482   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.330  18.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.663  18.252   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.662  17.482   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.994  17.482   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.327  17.482   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -19.492  15.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.978  19.435   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.966  10.864   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -21.929  16.653   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.271  17.457   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.674  18.252   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.341  19.792   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.587  14.322   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.446  19.274   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -23.460  16.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -23.181  13.839   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.897  16.051   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.086  15.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.308  11.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.776  11.830   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.170  18.261   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.460  14.966   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.213  12.915   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.676  17.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.992  14.805   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.339  12.271   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.340  17.482   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.650  14.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.150  13.237   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.834  16.373   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.009  19.792   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      18.665  18.252   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0     -25.060   9.618   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0     -24.365  17.738   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      11.996  17.482   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       5.328  18.252   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -0.007  18.252   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -23.808  12.432   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0     -18.865  16.975   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.604  20.842   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -16.429  15.890   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -25.618  14.924   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -18.934  10.262   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -15.871  10.584   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -7.025  17.230   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -11.555  13.720   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -26.244  13.517   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.340  15.942   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -21.023  15.407   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -12.739  17.618   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.675  20.562   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -17.055  14.483   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -9.416  20.419   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -20.745  12.754   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -10.302  16.534   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -14.618  13.398   0.000  0.00  0.00           O+0
HETATM   70  H   UNK     0     -26.871  12.110   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0     -22.834  17.899   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0     -20.118  14.161   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0     -11.285  17.983   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0     -24.992  16.331   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0     -24.713  13.678   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0     -15.523  14.644   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -22.555  15.246   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0     -19.839  11.508   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0     -17.403  10.423   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.568  16.773   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0     -13.087  13.559   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -17.681  13.076   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.050  19.347   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -13.366  16.212   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0     -22.276  12.593   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -15.245  11.991   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.929  15.127   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.717  18.953   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    5   13                                                       
CONECT    5    4   14                                                       
CONECT    6    7   15                                                       
CONECT    7    6   16                                                       
CONECT    8   17   18                                                       
CONECT    9   11   24                                                       
CONECT   10   12   24                                                       
CONECT   11    9   25                                                       
CONECT   12   10   25                                                       
CONECT   13    4   45                                                       
CONECT   14    5   48                                                       
CONECT   15    6   48                                                       
CONECT   16    7   49                                                       
CONECT   17    8   49                                                       
CONECT   18    8   50                                                       
CONECT   19   26   52                                                       
CONECT   20   27   53                                                       
CONECT   21    1   39   46   70                                             
CONECT   22    2   28   62   71                                             
CONECT   23    3   30   63                                                  
CONECT   24    9   10   40                                                  
CONECT   25   11   12   64                                                  
CONECT   26   19   36   65   72                                             
CONECT   27   20   37   66   73                                             
CONECT   28   22   31   47   74                                             
CONECT   29   31   41   51   75                                             
CONECT   30   23   38   54   76                                             
CONECT   31   28   29   55   77                                             
CONECT   32   33   36   56   78                                             
CONECT   33   32   42   57   79                                             
CONECT   34   37   44   58   80                                             
CONECT   35   38   43   59   81                                             
CONECT   36   26   32   67   82                                             
CONECT   37   27   34   68   83                                             
CONECT   38   30   35   69   84                                             
CONECT   39   21   51   60                                                  
CONECT   40   24   50   61                                                  
CONECT   41   29   62   67   85                                             
CONECT   42   33   65   69   86                                             
CONECT   43   35   63   68   87                                             
CONECT   44   34   64   66   88                                             
CONECT   45   13                                                            
CONECT   46   21                                                            
CONECT   47   28                                                            
CONECT   48   14   15                                                       
CONECT   49   16   17                                                       
CONECT   50   18   40                                                       
CONECT   51   29   39                                                       
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   22   41                                                       
CONECT   63   23   43                                                       
CONECT   64   25   44                                                       
CONECT   65   26   42                                                       
CONECT   66   27   44                                                       
CONECT   67   36   41                                                       
CONECT   68   37   43                                                       
CONECT   69   38   42                                                       
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

Synonyms

Value	Source
(2R)-2-Amino-N-[(2R,3S,4S,5R,6R)-5-amino-2-{[(2S,3R,4R,5R,6S)-6-{[(2R,3S,4S,5R)-2-{[(2R,3S,4S,5S)-5-(4-{[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]carbamoyl}phenoxy)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,5-dihydroxy-6-methylideneoxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl]propanimidate	Generator

Molecular Formula

C₄₄H₇₅N₇O₁₈

Average Mass

990.115

Monoisotopic Mass

989.516858603

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(N)C(O)=N[C@]1([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(CO)O[C@@]([H])(O[C@@]3([H])[C@@]([H])(O)C(=C)O[C@@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@@]([H])(OC5=CC=C(C=C5)C(=O)NCCCNCCCCNCCCCN)[C@@]4([H])O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(C)[C@]([H])(N)[C@]1([H])O

InChI Identifier

InChI=1S/C44H75N7O18/c1-21(46)39(60)51-29-31(55)28(47)22(2)62-41(29)67-36-26(19-52)65-42(33(57)32(36)56)69-38-30(54)23(3)63-43(35(38)59)68-37-27(20-53)66-44(34(37)58)64-25-11-9-24(10-12-25)40(61)50-18-8-17-49-16-7-6-15-48-14-5-4-13-45/h9-12,21-22,26-38,41-44,48-49,52-59H,3-8,13-20,45-47H2,1-2H3,(H,50,61)(H,51,60)/t21-,22-,26+,27-,28+,29+,30+,31+,32-,33-,34+,35+,36+,37-,38+,41-,42+,43+,44-/m1/s1

InChI Key

POXHWKVMCKMHBX-WLSDYZKCSA-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
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Benzoic acid or derivatives
Benzamide
Phenoxy compound
Phenol ether
Benzoyl
Benzenoid
Oxane
Monocyclic benzene moiety
Tetrahydrofuran
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.78 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-7.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	11	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	399.49 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	241.11 m³·mol⁻¹	ChemAxon
Polarizability	105.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589105

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Glysperin A (MMDBc0021035)

MOL for #<Metabolite:0x00007f46e1180770>

3D MOL for #<Metabolite:0x00007f46e1180770>

3D SDF for #<Metabolite:0x00007f46e1180770>

3D-SDF for #<Metabolite:0x00007f46e1180770>

PDB for #<Metabolite:0x00007f46e1180770>

3D PDB for #<Metabolite:0x00007f46e1180770>

SMILES for #<Metabolite:0x00007f46e1180770>

INCHI for #<Metabolite:0x00007f46e1180770>

Structure for #<Metabolite:0x00007f46e1180770>

3D Structure for #<Metabolite:0x00007f46e1180770>