Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:23:41 UTC

Update Date

2022-03-07 02:56:22 UTC

HMDB ID

HMDB0039857

Secondary Accession Numbers

HMDB39857

Metabolite Identification

Common Name

Cadabicine methyl ether

Description

Cadabicine methyl ether belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on Cadabicine methyl ether.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1572004261603352D          

 37 39  0  0  0  0            999 V2000
    6.6454   -3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8182    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9318   -1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2601   -1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820   -2.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538    3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815    2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5807   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303   -2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810    3.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    1.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417    1.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5691    0.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512   -2.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135   -1.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095   -0.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  2  1  0  0  0  0
 16  4  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 20  5  2  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  2  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  4  0  0  0
 28 26  2  0  0  0  0
 29 18  1  4  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32  1  1  0  0  0  0
 32 23  1  0  0  0  0
 33 22  1  0  0  0  0
 33 24  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
M  END

HMDB0039857
     RDKit          3D
Cadabicine methyl ether
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.9882   -1.1108    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -1.0417    0.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -0.2098    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    1.0213   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    1.7579   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    1.7155   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.3291   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.1055   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -1.4066    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -2.1636    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -2.4207   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -3.2547   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -3.8950    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -3.6389    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.8272    1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -4.8284    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -4.4280    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -3.2378    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -3.4127    2.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -2.0425    0.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -1.3904   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -0.4168    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564    0.4323   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806    1.7501   -1.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    2.3734    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    2.2504   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    3.0478    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.4425    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    3.3700    0.6912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    4.0758   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    5.4537    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    3.5935   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    2.6688   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511   -2.1378    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949   -0.5757    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991   -0.5412    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    1.1880   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    2.6896   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.5214   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -2.0607   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -3.2209   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -4.0178    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -2.7491    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -5.9234   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -5.0445   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -4.0042    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -0.8191   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -2.1020   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567   -1.0780    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    0.0951    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336    0.5077   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -0.1089   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    1.7215   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    3.4562    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    2.0340    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    1.2117   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    2.6357   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    2.9002    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    4.1285    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    1.6913    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    1.9173   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    6.1664   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    3.9902   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    2.8662   -2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
  8  3  1  0
 15 10  1  0
 33  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
M  END


  Mrv1572004261603352D          

 37 39  0  0  0  0            999 V2000
    6.6454   -3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8182    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   -2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9318   -1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2601   -1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820   -2.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538    3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815    2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5807   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303   -2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810    3.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    1.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417    1.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5691    0.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512   -2.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135   -1.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095   -0.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  2  1  0  0  0  0
 16  4  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 20  5  2  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  2  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  4  0  0  0
 28 26  2  0  0  0  0
 29 18  1  4  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32  1  1  0  0  0  0
 32 23  1  0  0  0  0
 33 22  1  0  0  0  0
 33 24  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039857

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C1=C([H])\C(O)=NCCCNCCCCN=C(O)\C([H])=C([H])/C2=CC(OC3=CC=C1C=C3)=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O4/c1-32-23-12-7-21-9-14-26(31)28-17-3-2-15-27-16-4-18-29-25(30)13-8-20-5-10-22(11-6-20)33-24(23)19-21/h5-14,19,27H,2-4,15-18H2,1H3,(H,28,31)(H,29,30)/b13-8-,14-9-

> <INCHI_KEY>
IXYCICGPUOJVOW-QKPPEBSVSA-N

> <FORMULA>
C26H31N3O4

> <MOLECULAR_WEIGHT>
449.551

> <EXACT_MASS>
449.23145649

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.72354524102741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,22E)-4-methoxy-2-oxa-11,16,20-triazatricyclo[22.2.2.1³,⁷]nonacosa-1(26),3,5,7(29),8,10,20,22,24,27-decaene-10,21-diol

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
0.757532054497789

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.7797725442949845

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.165708484089454

> <JCHEM_PKA_STRONGEST_BASIC>
10.65480259464812

> <JCHEM_POLAR_SURFACE_AREA>
95.67000000000002

> <JCHEM_REFRACTIVITY>
132.37779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,22E)-4-methoxy-2-oxa-11,16,20-triazatricyclo[22.2.2.1³,⁷]nonacosa-1(26),3,5,7(29),8,10,20,22,24,27-decaene-10,21-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039857
     RDKit          3D
Cadabicine methyl ether
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.9882   -1.1108    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -1.0417    0.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -0.2098    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    1.0213   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    1.7579   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    1.7155   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.3291   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.1055   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -1.4066    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -2.1636    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -2.4207   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -3.2547   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -3.8950    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -3.6389    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.8272    1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -4.8284    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -4.4280    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -3.2378    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -3.4127    2.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -2.0425    0.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -1.3904   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -0.4168    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564    0.4323   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806    1.7501   -1.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    2.3734    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    2.2504   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    3.0478    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.4425    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    3.3700    0.6912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    4.0758   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    5.4537    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    3.5935   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    2.6688   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511   -2.1378    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949   -0.5757    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991   -0.5412    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    1.1880   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    2.6896   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.5214   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -2.0607   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -3.2209   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -4.0178    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -2.7491    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -5.9234   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -5.0445   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -4.0042    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -0.8191   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -2.1020   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567   -1.0780    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    0.0951    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336    0.5077   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -0.1089   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    1.7215   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    3.4562    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    2.0340    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    1.2117   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    2.6357   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    2.9002    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    4.1285    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    1.6913    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    1.9173   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    6.1664   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    3.9902   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    2.8662   -2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
  8  3  1  0
 15 10  1  0
 33  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
M  END

HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0      12.405  -7.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.538   6.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.090   5.856   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.327   4.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.506  -4.967   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.673  -2.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.428  -3.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.152  -2.397   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.735  -1.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.020  -5.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.197  -2.928   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.909  -5.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.821  -0.932   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.311   0.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.087   6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.087   5.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.859   4.869   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.274   3.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.969  -2.806   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.884  -3.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.445  -2.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.803  -4.443   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.438  -5.411   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.537  -4.273   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.056   0.653   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.409   2.093   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      15.645   6.494   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       8.939   3.575   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      19.865   2.222   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      21.596   0.633   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.901   2.403   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.901  -6.879   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.162  -4.357   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      20.372  -3.337   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.297  -1.557   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      21.298  -1.369   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.779   0.355   0.000  0.00  0.00           H+0
CONECT    1   32                                                            
CONECT    2    3   15                                                       
CONECT    3    2   17                                                       
CONECT    4   16   18                                                       
CONECT    5   10   20                                                       
CONECT    6   11   20                                                       
CONECT    7   12   21                                                       
CONECT    8   13   20   34                                                  
CONECT    9   14   21   35                                                  
CONECT   10    5   22                                                       
CONECT   11    6   22                                                       
CONECT   12    7   23                                                       
CONECT   13    8   25   36                                                  
CONECT   14    9   26   37                                                  
CONECT   15    2   27                                                       
CONECT   16    4   27                                                       
CONECT   17    3   28                                                       
CONECT   18    4   29                                                       
CONECT   19   21   24                                                       
CONECT   20    5    6    8                                                  
CONECT   21    7    9   19                                                  
CONECT   22   10   11   33                                                  
CONECT   23   12   24   32                                                  
CONECT   24   19   23   33                                                  
CONECT   25   13   29   30                                                  
CONECT   26   14   28   31                                                  
CONECT   27   15   16                                                       
CONECT   28   17   26                                                       
CONECT   29   18   25                                                       
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32    1   23                                                       
CONECT   33   22   24                                                       
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0039857
HETATM    1  C1  UNL     1       6.988  -1.111   1.180  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.624  -1.042   0.948  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.882  -0.210   0.335  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.505   1.021  -0.309  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.488   1.758  -0.909  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.121   1.715  -1.093  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.503   0.329  -0.355  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.571   0.105  -0.056  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.234  -1.407   0.759  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.156  -2.164   0.420  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.546  -2.421  -0.760  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.409  -3.255  -0.923  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.178  -3.895   0.164  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.434  -3.639   1.379  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.533  -2.827   1.516  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.352  -4.828   0.021  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.608  -4.428   0.299  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.959  -3.238   1.064  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.542  -3.413   2.362  1.00  0.00           O  
HETATM   20  N1  UNL     1      -2.766  -2.043   0.619  1.00  0.00           N  
HETATM   21  C17 UNL     1      -3.449  -1.390  -0.461  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.452  -0.417   0.160  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.156   0.432  -0.828  1.00  0.00           C  
HETATM   24  N2  UNL     1      -4.681   1.750  -1.033  1.00  0.00           N  
HETATM   25  C20 UNL     1      -4.026   2.373   0.119  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.567   2.250  -0.111  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.672   3.048   0.821  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.295   2.442   0.668  1.00  0.00           C  
HETATM   29  N3  UNL     1       0.787   3.370   0.691  1.00  0.00           N  
HETATM   30  C24 UNL     1       1.222   4.076  -0.314  1.00  0.00           C  
HETATM   31  O4  UNL     1       1.374   5.454   0.053  1.00  0.00           O  
HETATM   32  C25 UNL     1       1.524   3.593  -1.641  1.00  0.00           C  
HETATM   33  C26 UNL     1       2.508   2.669  -1.847  1.00  0.00           C  
HETATM   34  H1  UNL     1       7.351  -2.138   1.178  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.495  -0.576   0.311  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.299  -0.541   2.099  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.506   1.188  -0.251  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.027   2.690  -1.412  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.442   0.521  -0.632  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.839  -2.061  -1.802  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.114  -3.221  -2.017  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.154  -4.018   2.438  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.887  -2.749   2.579  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.372  -5.923  -0.310  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.467  -5.044  -0.056  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.333  -4.004   2.382  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.730  -0.819  -1.061  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.962  -2.102  -1.144  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.257  -1.078   0.645  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.951   0.095   0.983  1.00  0.00           H  
HETATM   51  H18 UNL     1      -6.234   0.508  -0.537  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.105  -0.109  -1.813  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.017   1.722  -1.859  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.286   3.456   0.011  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.395   2.034   1.084  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.173   1.212  -0.061  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.348   2.636  -1.155  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.997   2.900   1.871  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.696   4.129   0.582  1.00  0.00           H  
HETATM   60  H27 UNL     1      -0.187   1.691   1.448  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.316   1.917  -0.328  1.00  0.00           H  
HETATM   62  H29 UNL     1       1.179   6.166  -0.670  1.00  0.00           H  
HETATM   63  H30 UNL     1       0.938   3.990  -2.474  1.00  0.00           H  
HETATM   64  H31 UNL     1       2.884   2.866  -2.971  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   33
CONECT    7    8    8   39
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   14   16
CONECT   14   15   15   42
CONECT   15   43
CONECT   16   17   17   44
CONECT   17   18   45
CONECT   18   19   20   20
CONECT   19   46
CONECT   20   21
CONECT   21   22   47   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25   53
CONECT   25   26   54   55
CONECT   26   27   56   57
CONECT   27   28   58   59
CONECT   28   29   60   61
CONECT   29   30   30
CONECT   30   31   32
CONECT   31   62
CONECT   32   33   33   63
CONECT   33   64
END

HMDB0039857
     RDKit          3D
Cadabicine methyl ether
 64 66  0  0  0  0  0  0  0  0999 V2000
    6.9882   -1.1108    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -1.0417    0.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -0.2098    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    1.0213   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    1.7579   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    1.7155   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.3291   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.1055   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -1.4066    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -2.1636    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -2.4207   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -3.2547   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -3.8950    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -3.6389    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.8272    1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -4.8284    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -4.4280    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -3.2378    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -3.4127    2.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -2.0425    0.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -1.3904   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -0.4168    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564    0.4323   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806    1.7501   -1.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    2.3734    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    2.2504   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    3.0478    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.4425    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    3.3700    0.6912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    4.0758   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    5.4537    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    3.5935   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    2.6688   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511   -2.1378    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949   -0.5757    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991   -0.5412    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    1.1880   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    2.6896   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.5214   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -2.0607   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -3.2209   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -4.0178    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -2.7491    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -5.9234   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -5.0445   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -4.0042    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -0.8191   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -2.1020   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567   -1.0780    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    0.0951    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336    0.5077   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -0.1089   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    1.7215   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    3.4562    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    2.0340    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    1.2117   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    2.6357   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    2.9002    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    4.1285    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    1.6913    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    1.9173   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    6.1664   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    3.9902   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    2.8662   -2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
  8  3  1  0
 15 10  1  0
 33  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₁N₃O₄

Average Molecular Weight

449.551

Monoisotopic Molecular Weight

449.23145649

IUPAC Name

(8E,22E)-4-methoxy-2-oxa-11,16,20-triazatricyclo[22.2.2.1³,⁷]nonacosa-1(26),3,5,7(29),8,10,20,22,24,27-decaene-10,21-diol

Traditional Name

(8E,22E)-4-methoxy-2-oxa-11,16,20-triazatricyclo[22.2.2.1³,⁷]nonacosa-1(26),3,5,7(29),8,10,20,22,24,27-decaene-10,21-diol

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\C(O)=NCCCNCCCCN=C(O)\C([H])=C([H])/C2=CC(OC3=CC=C1C=C3)=C(OC)C=C2

InChI Identifier

InChI=1S/C26H31N3O4/c1-32-23-12-7-21-9-14-26(31)28-17-3-2-15-27-16-4-18-29-25(30)13-8-20-5-10-22(11-6-20)33-24(23)19-21/h5-14,19,27H,2-4,15-18H2,1H3,(H,28,31)(H,29,30)/b13-8-,14-9-

InChI Key

IXYCICGPUOJVOW-QKPPEBSVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Diaryl ether
Anisole
Alkyl aryl ether
Benzenoid
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Ether
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039857)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

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
Water Solubility	0.0014 g/L	ALOGPS
logP	3.67	ALOGPS
logP	0.76	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	10.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.38 m³·mol⁻¹	ChemAxon
Polarizability	49.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.232	30932474
DeepCCS	[M-H]-	216.836	30932474
DeepCCS	[M-2H]-	249.72	30932474
DeepCCS	[M+Na]+	225.145	30932474
AllCCS	[M+H]+	210.2	32859911
AllCCS	[M+H-H2O]+	208.0	32859911
AllCCS	[M+NH4]+	212.2	32859911
AllCCS	[M+Na]+	212.8	32859911
AllCCS	[M-H]-	203.9	32859911
AllCCS	[M+Na-2H]-	204.8	32859911
AllCCS	[M+HCOO]-	206.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cadabicine methyl ether	[H]\C1=C([H])\C(O)=NCCCNCCCCN=C(O)\C([H])=C([H])/C2=CC(OC3=CC=C1C=C3)=C(OC)C=C2	6140.1	Standard polar	33892256
Cadabicine methyl ether	[H]\C1=C([H])\C(O)=NCCCNCCCCN=C(O)\C([H])=C([H])/C2=CC(OC3=CC=C1C=C3)=C(OC)C=C2	3803.7	Standard non polar	33892256
Cadabicine methyl ether	[H]\C1=C([H])\C(O)=NCCCNCCCCN=C(O)\C([H])=C([H])/C2=CC(OC3=CC=C1C=C3)=C(OC)C=C2	3912.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cadabicine methyl ether,1TMS,isomer #1	COC1=CC=C2/C=C\C(O)=NCCCCNCCCN=C(O[Si](C)(C)C)/C=C/C3=CC=C(C=C3)OC1=C2	3901.7	Semi standard non polar	33892256
Cadabicine methyl ether,1TMS,isomer #2	COC1=CC=C2/C=C\C(O[Si](C)(C)C)=NCCCCNCCCN=C(O)/C=C/C3=CC=C(C=C3)OC1=C2	3908.9	Semi standard non polar	33892256
Cadabicine methyl ether,1TMS,isomer #3	COC1=CC=C2/C=C\C(O)=NCCCCN([Si](C)(C)C)CCCN=C(O)/C=C/C3=CC=C(C=C3)OC1=C2	4065.1	Semi standard non polar	33892256
Cadabicine methyl ether,2TMS,isomer #1	COC1=CC=C2/C=C\C(O[Si](C)(C)C)=NCCCCNCCCN=C(O[Si](C)(C)C)/C=C/C3=CC=C(C=C3)OC1=C2	3964.5	Semi standard non polar	33892256
Cadabicine methyl ether,2TMS,isomer #2	COC1=CC=C2/C=C\C(O)=NCCCCN([Si](C)(C)C)CCCN=C(O[Si](C)(C)C)/C=C/C3=CC=C(C=C3)OC1=C2	4021.2	Semi standard non polar	33892256
Cadabicine methyl ether,2TMS,isomer #3	COC1=CC=C2/C=C\C(O[Si](C)(C)C)=NCCCCN([Si](C)(C)C)CCCN=C(O)/C=C/C3=CC=C(C=C3)OC1=C2	4021.5	Semi standard non polar	33892256
Cadabicine methyl ether,3TMS,isomer #1	COC1=CC=C2/C=C\C(O[Si](C)(C)C)=NCCCCN([Si](C)(C)C)CCCN=C(O[Si](C)(C)C)/C=C/C3=CC=C(C=C3)OC1=C2	4002.6	Semi standard non polar	33892256
Cadabicine methyl ether,3TMS,isomer #1	COC1=CC=C2/C=C\C(O[Si](C)(C)C)=NCCCCN([Si](C)(C)C)CCCN=C(O[Si](C)(C)C)/C=C/C3=CC=C(C=C3)OC1=C2	3550.1	Standard non polar	33892256
Cadabicine methyl ether,1TBDMS,isomer #1	COC1=CC=C2/C=C\C(O)=NCCCCNCCCN=C(O[Si](C)(C)C(C)(C)C)/C=C/C3=CC=C(C=C3)OC1=C2	4125.3	Semi standard non polar	33892256
Cadabicine methyl ether,1TBDMS,isomer #2	COC1=CC=C2/C=C\C(O[Si](C)(C)C(C)(C)C)=NCCCCNCCCN=C(O)/C=C/C3=CC=C(C=C3)OC1=C2	4127.2	Semi standard non polar	33892256
Cadabicine methyl ether,1TBDMS,isomer #3	COC1=CC=C2/C=C\C(O)=NCCCCN([Si](C)(C)C(C)(C)C)CCCN=C(O)/C=C/C3=CC=C(C=C3)OC1=C2	4294.1	Semi standard non polar	33892256
Cadabicine methyl ether,2TBDMS,isomer #1	COC1=CC=C2/C=C\C(O[Si](C)(C)C(C)(C)C)=NCCCCNCCCN=C(O[Si](C)(C)C(C)(C)C)/C=C/C3=CC=C(C=C3)OC1=C2	4330.5	Semi standard non polar	33892256
Cadabicine methyl ether,2TBDMS,isomer #2	COC1=CC=C2/C=C\C(O)=NCCCCN([Si](C)(C)C(C)(C)C)CCCN=C(O[Si](C)(C)C(C)(C)C)/C=C/C3=CC=C(C=C3)OC1=C2	4439.3	Semi standard non polar	33892256
Cadabicine methyl ether,2TBDMS,isomer #3	COC1=CC=C2/C=C\C(O[Si](C)(C)C(C)(C)C)=NCCCCN([Si](C)(C)C(C)(C)C)CCCN=C(O)/C=C/C3=CC=C(C=C3)OC1=C2	4442.4	Semi standard non polar	33892256
Cadabicine methyl ether,3TBDMS,isomer #1	COC1=CC=C2/C=C\C(O[Si](C)(C)C(C)(C)C)=NCCCCN([Si](C)(C)C(C)(C)C)CCCN=C(O[Si](C)(C)C(C)(C)C)/C=C/C3=CC=C(C=C3)OC1=C2	4564.8	Semi standard non polar	33892256
Cadabicine methyl ether,3TBDMS,isomer #1	COC1=CC=C2/C=C\C(O[Si](C)(C)C(C)(C)C)=NCCCCN([Si](C)(C)C(C)(C)C)CCCN=C(O[Si](C)(C)C(C)(C)C)/C=C/C3=CC=C(C=C3)OC1=C2	3983.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cadabicine methyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-0532-0002900000-fc8081feb199f709b01c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadabicine methyl ether GC-MS (2 TMS) - 70eV, Positive	splash10-0fi0-4000090000-8fa5d02117228b181729	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadabicine methyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 10V, Positive-QTOF	splash10-0udi-0000900000-de6ec1b1a06abbcc5958	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 20V, Positive-QTOF	splash10-0ue9-0000900000-f40633a3526a735497bb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 40V, Positive-QTOF	splash10-0fsi-0002900000-5e7b840d8437f9186179	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 10V, Negative-QTOF	splash10-0002-0000900000-2044700754efd0621641	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 20V, Negative-QTOF	splash10-000t-0000900000-911dd86ae5c0bdca5d32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 40V, Negative-QTOF	splash10-001l-1007900000-f743d551aba4b82eba9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 10V, Negative-QTOF	splash10-000t-0000900000-cba3160c89e54b95b896	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 20V, Negative-QTOF	splash10-0002-0001900000-1ee36a966ad8e9edcfe7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 40V, Negative-QTOF	splash10-00fu-0009200000-dab71ea1b7640d7f7ced	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 10V, Positive-QTOF	splash10-0udi-0000900000-c37f5aca625bfa99356d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 20V, Positive-QTOF	splash10-0udi-0000900000-1cd12c34233dbf652cba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadabicine methyl ether 40V, Positive-QTOF	splash10-0kbr-0009500000-db89c90b7974bbbce9bc	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752733

PDB ID

Not Available

ChEBI ID

168569

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cadabicine methyl ether (HMDB0039857)

MOL for HMDB0039857 (Cadabicine methyl ether)

3D MOL for HMDB0039857 (Cadabicine methyl ether)

3D SDF for HMDB0039857 (Cadabicine methyl ether)

3D-SDF for HMDB0039857 (Cadabicine methyl ether)

PDB for HMDB0039857 (Cadabicine methyl ether)

3D PDB for HMDB0039857 (Cadabicine methyl ether)

SMILES for HMDB0039857 (Cadabicine methyl ether)

INCHI for HMDB0039857 (Cadabicine methyl ether)

Structure for HMDB0039857 (Cadabicine methyl ether)

3D Structure for HMDB0039857 (Cadabicine methyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra