MiMeDB: Showing metabocard for PGL K5 (MMDBc0019172)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:16:48 UTC

Update Date

2025-10-07 16:06:56 UTC

Metabolite ID

MMDBc0019172

Metabolite Identification

Common Name

PGL K5

Description

PGL K5 is a metabolite belonging to the class of polyunsaturated fatty acids. There is limited literature available on this metabolite, indicating a need for further research to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111162D          

111115  0  0  1  0            999 V2000
    1.2671   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3454   24.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   14.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   20.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0579   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   22.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0579   18.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   20.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8704   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3454   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   23.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   15.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5829   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454   20.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2329   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204   21.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   15.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9954   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3454   23.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9954   20.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8704   20.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.8204   18.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3954   18.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3454   21.6631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2829   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   18.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   20.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8704   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3454   20.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   17.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0454   18.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5204   20.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5829   18.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204   23.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2829   20.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   13.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   14.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2329   18.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   19.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2829   18.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   16.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   19.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8204   20.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   19.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   18.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   20.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   14.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   15.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   16.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   22.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5829   20.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   19.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   18.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   14.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   14.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   13.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579   20.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6454   18.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9329   22.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   15.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   16.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4079   18.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   13.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4079   20.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954   20.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4079   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204   18.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1704   21.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   18.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9329   20.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954   18.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204   17.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1704   20.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   16.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579   18.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9329   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 35  5  1  0  0  0  0
 35 26  1  0  0  0  0
 36  6  1  0  0  0  0
 36 24  1  0  0  0  0
 37  7  1  0  0  0  0
 37 25  1  0  0  0  0
 38  8  1  0  0  0  0
 39  9  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 28  2  0  0  0  0
 42 29  1  0  0  0  0
 42 32  1  0  0  0  0
 43 30  2  0  0  0  0
 43 31  1  0  0  0  0
 44 27  1  0  0  0  0
 44 33  1  0  0  0  0
 45 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 20  1  0  0  0  0
 47 35  1  0  0  0  0
 48 21  1  0  0  0  0
 49 34  1  0  0  0  0
 50 38  1  0  0  0  0
 51 39  1  0  0  0  0
 51 46  1  0  0  0  0
 52 40  1  0  0  0  0
 53 41  1  0  0  0  0
 54 50  1  0  0  0  0
 55 52  1  0  0  0  0
 56 53  1  0  0  0  0
 57 54  1  0  0  0  0
 58 55  1  0  0  0  0
 59 56  1  0  0  0  0
 60 36  1  0  0  0  0
 61 37  1  0  0  0  0
 62 58  1  0  0  0  0
 63 57  1  0  0  0  0
 64 59  1  0  0  0  0
 65 46  1  0  0  0  0
 66 48  2  0  0  0  0
 50 67  1  6  0  0  0
 68 60  2  0  0  0  0
 69 61  2  0  0  0  0
 70 12  1  0  0  0  0
 70 47  1  0  0  0  0
 71 13  1  0  0  0  0
 51 71  1  1  0  0  0
 72 14  1  0  0  0  0
 52 72  1  6  0  0  0
 73 15  1  0  0  0  0
 73 57  1  0  0  0  0
 74 16  1  0  0  0  0
 74 58  1  0  0  0  0
 75 17  1  0  0  0  0
 75 59  1  0  0  0  0
 76 39  1  0  0  0  0
 76 49  1  0  0  0  0
 77 38  1  0  0  0  0
 77 63  1  0  0  0  0
 78 40  1  0  0  0  0
 78 62  1  0  0  0  0
 79 41  1  0  0  0  0
 79 64  1  0  0  0  0
 80 44  1  0  0  0  0
 80 60  1  0  0  0  0
 81 45  1  0  0  0  0
 81 61  1  0  0  0  0
 82 43  1  0  0  0  0
 62 82  1  6  0  0  0
 83 48  1  0  0  0  0
 53 83  1  1  0  0  0
 49 84  1  1  0  0  0
 84 56  1  0  0  0  0
 85 54  1  0  0  0  0
 64 85  1  6  0  0  0
 86 55  1  0  0  0  0
 63 86  1  6  0  0  0
 87 35  1  0  0  0  0
 88 36  1  0  0  0  0
 89 37  1  0  0  0  0
 90 38  1  0  0  0  0
 91 39  1  0  0  0  0
 92 40  1  0  0  0  0
 93 41  1  0  0  0  0
 94 44  1  0  0  0  0
 95 45  1  0  0  0  0
 96 46  1  0  0  0  0
 97 47  1  0  0  0  0
 49 98  1  6  0  0  0
 50 99  1  1  0  0  0
 51100  1  1  0  0  0
 52101  1  1  0  0  0
 53102  1  6  0  0  0
103 54  1  0  0  0  0
104 55  1  0  0  0  0
105 56  1  0  0  0  0
106 57  1  0  0  0  0
107 58  1  0  0  0  0
108 59  1  0  0  0  0
 62109  1  1  0  0  0
 63110  1  1  0  0  0
 64111  1  1  0  0  0
M  END


  Mrv1652305152111162D          

111115  0  0  1  0            999 V2000
    1.2671   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3454   24.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   14.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   20.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0579   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   22.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0579   18.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   20.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8704   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3454   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   23.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   15.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5829   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454   20.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2329   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204   21.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   15.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9954   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3454   23.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9954   20.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8704   20.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.8204   18.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3954   18.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3454   21.6631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2829   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   18.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   20.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8704   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3454   20.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   17.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0454   18.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5204   20.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5829   18.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204   23.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2829   20.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   13.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   14.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2329   18.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   19.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2829   18.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   16.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   19.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8204   20.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   19.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   18.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   20.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   14.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   15.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   16.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   22.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5829   20.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1079   19.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   18.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   14.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   14.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   13.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579   20.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6454   18.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9329   22.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   15.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   16.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4079   18.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   13.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4079   20.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954   20.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4079   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204   18.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1704   21.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   18.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9329   20.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954   18.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204   17.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1704   20.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   16.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579   18.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9329   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 35  5  1  0  0  0  0
 35 26  1  0  0  0  0
 36  6  1  0  0  0  0
 36 24  1  0  0  0  0
 37  7  1  0  0  0  0
 37 25  1  0  0  0  0
 38  8  1  0  0  0  0
 39  9  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 28  2  0  0  0  0
 42 29  1  0  0  0  0
 42 32  1  0  0  0  0
 43 30  2  0  0  0  0
 43 31  1  0  0  0  0
 44 27  1  0  0  0  0
 44 33  1  0  0  0  0
 45 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 20  1  0  0  0  0
 47 35  1  0  0  0  0
 48 21  1  0  0  0  0
 49 34  1  0  0  0  0
 50 38  1  0  0  0  0
 51 39  1  0  0  0  0
 51 46  1  0  0  0  0
 52 40  1  0  0  0  0
 53 41  1  0  0  0  0
 54 50  1  0  0  0  0
 55 52  1  0  0  0  0
 56 53  1  0  0  0  0
 57 54  1  0  0  0  0
 58 55  1  0  0  0  0
 59 56  1  0  0  0  0
 60 36  1  0  0  0  0
 61 37  1  0  0  0  0
 62 58  1  0  0  0  0
 63 57  1  0  0  0  0
 64 59  1  0  0  0  0
 65 46  1  0  0  0  0
 66 48  2  0  0  0  0
 50 67  1  6  0  0  0
 68 60  2  0  0  0  0
 69 61  2  0  0  0  0
 70 12  1  0  0  0  0
 70 47  1  0  0  0  0
 71 13  1  0  0  0  0
 51 71  1  1  0  0  0
 72 14  1  0  0  0  0
 52 72  1  6  0  0  0
 73 15  1  0  0  0  0
 73 57  1  0  0  0  0
 74 16  1  0  0  0  0
 74 58  1  0  0  0  0
 75 17  1  0  0  0  0
 75 59  1  0  0  0  0
 76 39  1  0  0  0  0
 76 49  1  0  0  0  0
 77 38  1  0  0  0  0
 77 63  1  0  0  0  0
 78 40  1  0  0  0  0
 78 62  1  0  0  0  0
 79 41  1  0  0  0  0
 79 64  1  0  0  0  0
 80 44  1  0  0  0  0
 80 60  1  0  0  0  0
 81 45  1  0  0  0  0
 81 61  1  0  0  0  0
 82 43  1  0  0  0  0
 62 82  1  6  0  0  0
 83 48  1  0  0  0  0
 53 83  1  1  0  0  0
 49 84  1  1  0  0  0
 84 56  1  0  0  0  0
 85 54  1  0  0  0  0
 64 85  1  6  0  0  0
 86 55  1  0  0  0  0
 63 86  1  6  0  0  0
 87 35  1  0  0  0  0
 88 36  1  0  0  0  0
 89 37  1  0  0  0  0
 90 38  1  0  0  0  0
 91 39  1  0  0  0  0
 92 40  1  0  0  0  0
 93 41  1  0  0  0  0
 94 44  1  0  0  0  0
 95 45  1  0  0  0  0
 96 46  1  0  0  0  0
 97 47  1  0  0  0  0
 49 98  1  6  0  0  0
 50 99  1  1  0  0  0
 51100  1  1  0  0  0
 52101  1  1  0  0  0
 53102  1  6  0  0  0
103 54  1  0  0  0  0
104 55  1  0  0  0  0
105 56  1  0  0  0  0
106 57  1  0  0  0  0
107 58  1  0  0  0  0
108 59  1  0  0  0  0
 62109  1  1  0  0  0
 63110  1  1  0  0  0
 64111  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019172

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(OC)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(OC(=O)CC)C([H])(O[C@@]5([H])CC([H])(O)[C@]([H])(OC)C([H])(C)O5)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C64H108O22/c1-18-24-36(6)60(68)80-44(27-23-22-26-35(5)47(20-3)70-12)33-45(81-61(69)37(7)25-19-2)32-42-28-30-43(31-29-42)82-62-58(74-16)55(52(72-14)40(10)78-62)86-63-57(73-15)54(50(67)38(8)77-63)85-64-59(75-17)56(53(41(11)79-64)83-48(66)21-4)84-49-34-46(65)51(71-13)39(9)76-49/h28-31,35-41,44-47,49-59,62-65,67H,18-27,32-34H2,1-17H3/t35?,36?,37?,38?,39?,40?,41?,44?,45?,46?,47?,49-,50+,51+,52+,53-,54?,55?,56?,57?,58?,59?,62+,63+,64+/m0/s1

> <INCHI_KEY>
LUMRLSUXJDOLON-OYZUSNTESA-N

> <FORMULA>
C64H108O22

> <MOLECULAR_WEIGHT>
1229.546

> <EXACT_MASS>
1228.733225118

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
194

> <JCHEM_AVERAGE_POLARIZABILITY>
137.68103643662303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-5-hydroxy-4-{[(2R,5S)-4-{[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
10.861073347999998

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.013647202470736

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.064249850609727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2564663759087376

> <JCHEM_POLAR_SURFACE_AREA>
248.57999999999993

> <JCHEM_REFRACTIVITY>
312.22180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-5-hydroxy-4-{[(2R,5S)-4-{[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <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       2.365  23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.565  21.766   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.985  23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.045  45.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.675  27.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.692  26.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.875  25.767   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.115  39.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -29.975  36.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.495  36.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.735  41.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.675  21.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -29.975  33.769   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.805  37.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.425  32.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.805  29.768   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.045  35.103   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.595  24.434   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.215  24.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -23.815  44.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.595  27.101   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.055  27.101   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.055  24.434   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.565  24.434   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.365  25.767   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.715  28.435   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.645  32.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.645  29.768   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.185  32.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.185  29.768   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  31.102   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.025  29.768   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -25.355  36.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.905  25.767   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.715  25.767   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335  25.767   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.885  37.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -28.435  36.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.265  35.103   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.505  40.438   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.875  31.102   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.955  31.102   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.255  28.435   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.565  29.768   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -26.125  35.103   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.675  24.434   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -23.045  43.105   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -26.125  37.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.425  37.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -27.665  35.103   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.805  35.103   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -23.045  40.438   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -19.195  36.437   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -14.575  33.769   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -23.815  39.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -18.425  35.103   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.805  32.436   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -23.045  37.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.255  25.767   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.565  27.101   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -12.265  32.436   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -16.885  35.103   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -21.505  37.770   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -25.355  33.769   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -21.505  43.105   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -19.195  39.104   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -3.025  24.434   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -3.319  26.196   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       3.905  23.100   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -28.435  33.769   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -14.575  36.437   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -19.195  33.769   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -14.575  31.102   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -23.815  36.437   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -27.665  37.770   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -16.115  36.437   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -11.495  33.769   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -20.735  39.104   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -3.025  27.101   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -5.335  28.435   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -11.495  31.102   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -23.815  41.772   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -25.355  39.104   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -20.735  36.437   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -16.115  33.769   0.000  0.00  0.00           O+0
HETATM   87  H   UNK     0       3.135  27.101   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.485  27.101   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.105  24.434   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -17.655  39.104   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -29.205  35.103   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -13.035  36.437   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0     -22.275  41.772   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.485  29.768   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.795  31.102   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0     -26.895  33.769   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.445  25.767   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0     -26.895  39.104   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0     -19.965  37.770   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0     -26.895  36.437   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0     -15.345  35.103   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0     -24.585  40.438   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0     -17.655  36.437   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0     -13.035  33.769   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0     -22.275  39.104   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -19.965  35.103   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0     -15.345  32.436   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0     -24.585  37.770   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0     -13.035  31.102   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0     -17.655  33.769   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0     -22.275  36.437   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   41                                                            
CONECT   12   70                                                            
CONECT   13   71                                                            
CONECT   14   72                                                            
CONECT   15   73                                                            
CONECT   16   74                                                            
CONECT   17   75                                                            
CONECT   18    1   24                                                       
CONECT   19    2   25                                                       
CONECT   20    3   47                                                       
CONECT   21    4   48                                                       
CONECT   22   23   26                                                       
CONECT   23   22   27                                                       
CONECT   24   18   36                                                       
CONECT   25   19   37                                                       
CONECT   26   22   35                                                       
CONECT   27   23   44                                                       
CONECT   28   30   42                                                       
CONECT   29   31   42                                                       
CONECT   30   28   43                                                       
CONECT   31   29   43                                                       
CONECT   32   42   45                                                       
CONECT   33   44   45                                                       
CONECT   34   46   49                                                       
CONECT   35    5   26   47   87                                             
CONECT   36    6   24   60   88                                             
CONECT   37    7   25   61   89                                             
CONECT   38    8   50   77   90                                             
CONECT   39    9   51   76   91                                             
CONECT   40   10   52   78   92                                             
CONECT   41   11   53   79   93                                             
CONECT   42   28   29   32                                                  
CONECT   43   30   31   82                                                  
CONECT   44   27   33   80   94                                             
CONECT   45   32   33   81   95                                             
CONECT   46   34   51   65   96                                             
CONECT   47   20   35   70   97                                             
CONECT   48   21   66   83                                                  
CONECT   49   34   76   84   98                                             
CONECT   50   38   54   67   99                                             
CONECT   51   39   46   71  100                                             
CONECT   52   40   55   72  101                                             
CONECT   53   41   56   83  102                                             
CONECT   54   50   57   85  103                                             
CONECT   55   52   58   86  104                                             
CONECT   56   53   59   84  105                                             
CONECT   57   54   63   73  106                                             
CONECT   58   55   62   74  107                                             
CONECT   59   56   64   75  108                                             
CONECT   60   36   68   80                                                  
CONECT   61   37   69   81                                                  
CONECT   62   58   78   82  109                                             
CONECT   63   57   77   86  110                                             
CONECT   64   59   79   85  111                                             
CONECT   65   46                                                            
CONECT   66   48                                                            
CONECT   67   50                                                            
CONECT   68   60                                                            
CONECT   69   61                                                            
CONECT   70   12   47                                                       
CONECT   71   13   51                                                       
CONECT   72   14   52                                                       
CONECT   73   15   57                                                       
CONECT   74   16   58                                                       
CONECT   75   17   59                                                       
CONECT   76   39   49                                                       
CONECT   77   38   63                                                       
CONECT   78   40   62                                                       
CONECT   79   41   64                                                       
CONECT   80   44   60                                                       
CONECT   81   45   61                                                       
CONECT   82   43   62                                                       
CONECT   83   48   53                                                       
CONECT   84   49   56                                                       
CONECT   85   54   64                                                       
CONECT   86   55   63                                                       
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
CONECT   98   49                                                            
CONECT   99   50                                                            
CONECT  100   51                                                            
CONECT  101   52                                                            
CONECT  102   53                                                            
CONECT  103   54                                                            
CONECT  104   55                                                            
CONECT  105   56                                                            
CONECT  106   57                                                            
CONECT  107   58                                                            
CONECT  108   59                                                            
CONECT  109   62                                                            
CONECT  110   63                                                            
CONECT  111   64                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  230    0
END

Synonyms

Not Available

Molecular Formula

C₆₄H₁₀₈O₂₂

Average Mass

1229.546

Monoisotopic Mass

1228.733225118

IUPAC Name

1-(4-{[(2R,5R)-4-{[(2R,5R)-5-hydroxy-4-{[(2R,5S)-4-{[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(OC)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(OC(=O)CC)C([H])(O[C@@]5([H])CC([H])(O)[C@]([H])(OC)C([H])(C)O5)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC

InChI Identifier

InChI=1S/C64H108O22/c1-18-24-36(6)60(68)80-44(27-23-22-26-35(5)47(20-3)70-12)33-45(81-61(69)37(7)25-19-2)32-42-28-30-43(31-29-42)82-62-58(74-16)55(52(72-14)40(10)78-62)86-63-57(73-15)54(50(67)38(8)77-63)85-64-59(75-17)56(53(41(11)79-64)83-48(66)21-4)84-49-34-46(65)51(71-13)39(9)76-49/h28-31,35-41,44-47,49-59,62-65,67H,18-27,32-34H2,1-17H3/t35?,36?,37?,38?,39?,40?,41?,44?,45?,46?,47?,49-,50+,51+,52+,53-,54?,55?,56?,57?,58?,59?,62+,63+,64+/m0/s1

InChI Key

LUMRLSUXJDOLON-OYZUSNTESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Phenolic glycoside
Fatty acyl glycoside
Alkyl glycoside
Fatty alcohol ester
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	0.0028 g/L	ALOGPS
logP	5.77	ALOGPS
logP	10.86	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	248.58 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	312.22 m³·mol⁻¹	ChemAxon
Polarizability	137.68 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

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	76.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	96.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1599.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1893.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1752.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	346.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	7998.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	154.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	556.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1543.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	388.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	195.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	467.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	13.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	99.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	307.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	913.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	4198.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	3429.0

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Actinobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

78445558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588425

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 PGL K5 (MMDBc0019172)

MOL for #<Metabolite:0x00007fc9748a0e40>

3D MOL for #<Metabolite:0x00007fc9748a0e40>

3D SDF for #<Metabolite:0x00007fc9748a0e40>

3D-SDF for #<Metabolite:0x00007fc9748a0e40>

PDB for #<Metabolite:0x00007fc9748a0e40>

3D PDB for #<Metabolite:0x00007fc9748a0e40>

SMILES for #<Metabolite:0x00007fc9748a0e40>

INCHI for #<Metabolite:0x00007fc9748a0e40>

Structure for #<Metabolite:0x00007fc9748a0e40>

3D Structure for #<Metabolite:0x00007fc9748a0e40>