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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:10:41 UTC

Update Date

2021-09-26 23:01:31 UTC

HMDB ID

HMDB0250196

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chondrocurine

Description

10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-9,21-diol belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. 10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-9,21-diol is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Chondrocurine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chondrocurine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161513112D          

 44 50  0  0  0  0            999 V2000
    0.0731   -5.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -4.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    0.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -4.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -3.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120   -2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -3.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -4.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2248   -2.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    1.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
  5 32  2  0  0  0  0
 10 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 44  2  0  0  0  0
 12 44  1  0  0  0  0
M  END

HMDB0250594
     RDKit          3D
Curine
 82 88  0  0  0  0  0  0  0  0999 V2000
   -4.3070    4.6513   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    3.9182    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    2.5282    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394    2.0025   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.6126   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.1951    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.3574    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    1.7321    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    2.4895    1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    2.4647    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    1.4368    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.6867    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    2.9610    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    3.9881    2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    3.7268    2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    4.8019    2.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.8051    1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    0.6000    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -0.6682    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.5279   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -1.6246   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -2.8553   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025   -3.9573   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -3.8487   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -3.0047   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -4.3163   -0.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -1.9123    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.0384    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -2.0765   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -3.0181    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -3.0890    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -2.2259   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.2869   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.2238   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -2.2804   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -1.6122    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -1.7382   -0.2027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -3.0272    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933   -1.2543   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750    0.1526   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    0.8289    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259    1.7004   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    1.7750   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    2.5690   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679    4.4920   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    5.7366   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    4.3043   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530    2.6146   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -0.2580    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    0.4163    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    3.1894    2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    4.9383    3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.6689    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -0.0944    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    1.3374    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    0.4649   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -1.4922   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579   -3.2720    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070   -3.3705   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215   -4.8646   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -5.0621   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -3.8040    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -3.9467    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -0.4537   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -0.3791   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -1.7923   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   -3.3132   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -2.3323    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8407   -3.6835    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365   -2.8500    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6934   -3.4925   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0192   -1.8912   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4194   -1.2967   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    0.3396   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7727    0.8107   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    1.2169    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    0.8121   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    1.2793   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    2.7322   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.7632   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    3.5083   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    2.0168   -1.0780 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
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 20 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  8  3  1  0
 15 10  1  0
 43 18  1  0
 40  5  1  0
 36  6  1  0
 27 19  1  0
 34 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
 42 79  1  0
 44 80  1  0
 44 81  1  0
 44 82  1  0
M  END


  Mrv1533004161513112D          

 44 50  0  0  0  0            999 V2000
    0.0731   -5.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -4.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    0.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6734   -3.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2834   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1297   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    1.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 44  2  0  0  0  0
 12 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250196

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C3C(CC4=CC=C(O)C(OC5=CC6=C(CCN(C)C6CC6=CC=C(OC3=C1O)C=C6)C=C5OC)=C4)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3

> <INCHI_KEY>
NGZXDRGWBULKFA-UHFFFAOYSA-N

> <FORMULA>
C36H38N2O6

> <MOLECULAR_WEIGHT>
594.708

> <EXACT_MASS>
594.272986952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.20693552358071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaene-9,21-diol

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.617177521781287

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.372324355789363

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.691823370680247

> <JCHEM_PKA_STRONGEST_BASIC>
8.068854378620584

> <JCHEM_POLAR_SURFACE_AREA>
83.86000000000001

> <JCHEM_REFRACTIVITY>
171.14999999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaene-9,21-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250594
     RDKit          3D
Curine
 82 88  0  0  0  0  0  0  0  0999 V2000
   -4.3070    4.6513   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    3.9182    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    2.5282    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394    2.0025   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.6126   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.1951    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.3574    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    1.7321    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5667    2.4647    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    1.4368    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.6867    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    2.9610    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    3.9881    2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    3.7268    2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5897   -3.0890    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -2.2259   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.2869   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.2238   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -2.2804   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1491   -1.4922   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579   -3.2720    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070   -3.3705   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215   -4.8646   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -5.0621   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -3.8040    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -3.9467    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -0.4537   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -0.3791   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -1.7923   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6934   -3.4925   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 44 80  1  0
 44 81  1  0
 44 82  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.136  -9.840   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.827  -8.638   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.267  -7.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.230  -6.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.665  -4.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.783  -3.454   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.409  -1.968   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.073  -1.555   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.434  -0.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.223  -2.612   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.930  -1.169   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.151  -0.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.736  -1.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.229  -1.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.196  -0.680   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.706  -0.984   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.759   0.816   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.359   1.013   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.713   0.120   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.779  -1.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.114  -2.333   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.195  -3.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.363  -5.350   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.159  -6.427   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.472  -7.852   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.918  -8.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.949  -6.740   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.423  -6.159   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.889  -5.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.257  -6.973   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.195  -8.194   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.884  -4.245   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.657  -5.358   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.185  -5.203   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      11.620  -4.613   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      11.729  -6.149   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.915  -3.769   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.822  -2.226   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.442  -1.493   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.431   0.077   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.088   0.854   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.114   2.394   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.794   3.187   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.191   1.067   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   44                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29    3   31                                                  
CONECT   31   30                                                            
CONECT   32   29    5   10                                                  
CONECT   33   27   34                                                       
CONECT   34   33   24                                                       
CONECT   35   22   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   21   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   19   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   17   12                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

COMPND    HMDB0250196
HETATM    1  C1  UNL     1       4.489  -5.448  -2.125  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.410  -4.589  -1.977  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.587  -3.347  -1.297  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.888  -3.063  -0.997  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.100  -1.843  -0.339  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.079  -0.966  -0.001  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.767  -1.312  -0.323  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.542  -2.506  -0.970  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.266  -3.018  -1.363  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.009  -2.915  -0.727  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.668  -1.697  -0.469  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.855  -1.758   0.189  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.393  -3.027   0.584  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.748  -4.208   0.326  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.543  -4.100  -0.334  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.067  -5.374  -0.564  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.712  -0.666   0.751  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.578   0.002  -0.264  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.881   1.449  -0.035  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.130   1.942  -0.279  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.514   3.262  -0.020  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.607   4.129   0.503  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.959   5.419   0.768  1.00  0.00           O  
HETATM   24  C20 UNL     1      -6.249   5.952   0.526  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.342   3.640   0.748  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.490   4.637   1.300  1.00  0.00           O  
HETATM   27  C22 UNL     1      -2.915   2.334   0.504  1.00  0.00           C  
HETATM   28  O6  UNL     1      -1.697   1.927   0.742  1.00  0.00           O  
HETATM   29  C23 UNL     1      -0.358   1.873   0.472  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.481   1.784   1.562  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.884   1.718   1.362  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.466   1.734   0.117  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.652   1.828  -0.970  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.239   1.895  -0.749  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.947   1.579  -0.018  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.542   0.318   0.637  1.00  0.00           C  
HETATM   37  N1  UNL     1       5.915   0.524   0.630  1.00  0.00           N  
HETATM   38  C31 UNL     1       6.539   1.446   1.466  1.00  0.00           C  
HETATM   39  C32 UNL     1       6.742  -0.129  -0.266  1.00  0.00           C  
HETATM   40  C33 UNL     1       6.522  -1.606  -0.015  1.00  0.00           C  
HETATM   41  C34 UNL     1      -6.221   1.110  -0.934  1.00  0.00           C  
HETATM   42  C35 UNL     1      -5.814  -0.302  -1.149  1.00  0.00           C  
HETATM   43  N2  UNL     1      -4.870  -0.709  -0.156  1.00  0.00           N  
HETATM   44  C36 UNL     1      -5.389  -0.464   1.191  1.00  0.00           C  
HETATM   45  H1  UNL     1       5.015  -5.558  -1.139  1.00  0.00           H  
HETATM   46  H2  UNL     1       4.155  -6.488  -2.362  1.00  0.00           H  
HETATM   47  H3  UNL     1       5.171  -5.145  -2.918  1.00  0.00           H  
HETATM   48  H4  UNL     1       5.728  -3.681  -1.226  1.00  0.00           H  
HETATM   49  H5  UNL     1       1.865  -0.671  -0.048  1.00  0.00           H  
HETATM   50  H6  UNL     1      -0.245  -0.744  -0.903  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.337  -3.112   1.100  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.155  -5.174   0.611  1.00  0.00           H  
HETATM   53  H9  UNL     1       0.961  -5.347  -1.049  1.00  0.00           H  
HETATM   54  H10 UNL     1      -3.486  -1.106   1.479  1.00  0.00           H  
HETATM   55  H11 UNL     1      -2.197   0.001   1.485  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.194  -0.062  -1.300  1.00  0.00           H  
HETATM   57  H13 UNL     1      -6.545   3.575  -0.248  1.00  0.00           H  
HETATM   58  H14 UNL     1      -7.068   5.271   0.789  1.00  0.00           H  
HETATM   59  H15 UNL     1      -6.247   6.223  -0.571  1.00  0.00           H  
HETATM   60  H16 UNL     1      -6.345   6.890   1.111  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.545   4.419   1.515  1.00  0.00           H  
HETATM   62  H18 UNL     1       0.161   1.755   2.647  1.00  0.00           H  
HETATM   63  H19 UNL     1       2.310   1.709   2.414  1.00  0.00           H  
HETATM   64  H20 UNL     1       1.847   1.888  -2.087  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.256   1.960  -1.761  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.337   1.420  -1.076  1.00  0.00           H  
HETATM   67  H23 UNL     1       4.577   2.415   0.276  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.230   0.311   1.694  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.793   1.078   2.510  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.971   2.416   1.566  1.00  0.00           H  
HETATM   71  H27 UNL     1       7.545   1.794   1.096  1.00  0.00           H  
HETATM   72  H28 UNL     1       7.821   0.149  -0.157  1.00  0.00           H  
HETATM   73  H29 UNL     1       6.508   0.148  -1.338  1.00  0.00           H  
HETATM   74  H30 UNL     1       6.695  -1.791   1.070  1.00  0.00           H  
HETATM   75  H31 UNL     1       7.219  -2.220  -0.630  1.00  0.00           H  
HETATM   76  H32 UNL     1      -7.132   1.217  -0.295  1.00  0.00           H  
HETATM   77  H33 UNL     1      -6.445   1.641  -1.878  1.00  0.00           H  
HETATM   78  H34 UNL     1      -5.457  -0.529  -2.153  1.00  0.00           H  
HETATM   79  H35 UNL     1      -6.736  -0.924  -0.952  1.00  0.00           H  
HETATM   80  H36 UNL     1      -6.458  -0.098   1.130  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.420  -1.384   1.812  1.00  0.00           H  
HETATM   82  H38 UNL     1      -4.836   0.302   1.747  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   48
CONECT    5    6    6   40
CONECT    6    7   36
CONECT    7    8    8   49
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   50
CONECT   12   13   13   17
CONECT   13   14   51
CONECT   14   15   15   52
CONECT   15   16
CONECT   16   53
CONECT   17   18   54   55
CONECT   18   19   43   56
CONECT   19   20   20   27
CONECT   20   21   41
CONECT   21   22   22   57
CONECT   22   23   25
CONECT   23   24
CONECT   24   58   59   60
CONECT   25   26   27   27
CONECT   26   61
CONECT   27   28
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   62
CONECT   31   32   32   63
CONECT   32   33   35
CONECT   33   34   34   64
CONECT   34   65
CONECT   35   36   66   67
CONECT   36   37   68
CONECT   37   38   39
CONECT   38   69   70   71
CONECT   39   40   72   73
CONECT   40   74   75
CONECT   41   42   76   77
CONECT   42   43   78   79
CONECT   43   44
CONECT   44   80   81   82
END

HMDB0250594
     RDKit          3D
Curine
 82 88  0  0  0  0  0  0  0  0999 V2000
   -4.3070    4.6513   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    3.9182    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    2.5282    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394    2.0025   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.6126   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.1951    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.3574    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    1.7321    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    2.4895    1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    2.4647    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    1.4368    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.6867    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    2.9610    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    3.9881    2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    3.7268    2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    4.8019    2.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.8051    1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    0.6000    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -0.6682    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.5279   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -1.6246   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -2.8553   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025   -3.9573   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -3.8487   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -3.0047   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -4.3163   -0.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -1.9123    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -2.0384    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -2.0765   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -3.0181    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -3.0890    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -2.2259   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.2869   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.2238   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -2.2804   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -1.6122    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -1.7382   -0.2027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -3.0272    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933   -1.2543   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750    0.1526   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    0.8289    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259    1.7004   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    1.7750   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    2.5690   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679    4.4920   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    5.7366   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    4.3043   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530    2.6146   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -0.2580    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    0.4163    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    3.1894    2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    4.9383    3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.6689    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -0.0944    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    1.3374    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    0.4649   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -1.4922   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579   -3.2720    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070   -3.3705   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215   -4.8646   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -5.0621   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -3.8040    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -3.9467    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -0.4537   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -0.3791   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -1.7923   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   -3.3132   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -2.3323    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8407   -3.6835    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365   -2.8500    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6934   -3.4925   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0192   -1.8912   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4194   -1.2967   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    0.3396   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7727    0.8107   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    1.2169    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    0.8121   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    1.2793   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    2.7322   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.7632   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    3.5083   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    2.0168   -1.0780 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
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 20 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  8  3  1  0
 15 10  1  0
 43 18  1  0
 40  5  1  0
 36  6  1  0
 27 19  1  0
 34 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
 42 79  1  0
 44 80  1  0
 44 81  1  0
 44 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈N₂O₆

Average Molecular Weight

594.708

Monoisotopic Molecular Weight

594.272986952

IUPAC Name

10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaene-9,21-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C(CC4=CC=C(O)C(OC5=CC6=C(CCN(C)C6CC6=CC=C(OC3=C1O)C=C6)C=C5OC)=C4)N(C)CC2

InChI Identifier

InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3

InChI Key

NGZXDRGWBULKFA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Oxacycle
Azacycle
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	5.45	ALOGPS
logP	5.62	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.86 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	171.15 m³·mol⁻¹	ChemAxon
Polarizability	65.21 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	239.482	30932474
DeepCCS	[M-H]-	237.436	30932474
DeepCCS	[M-2H]-	270.676	30932474
DeepCCS	[M+Na]+	245.394	30932474
AllCCS	[M+H]+	245.5	32859911
AllCCS	[M+H-H2O]+	244.4	32859911
AllCCS	[M+NH4]+	246.4	32859911
AllCCS	[M+Na]+	246.6	32859911
AllCCS	[M-H]-	216.3	32859911
AllCCS	[M+Na-2H]-	217.0	32859911
AllCCS	[M+HCOO]-	217.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chondrocurine,1TMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C)CC1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	4820.6	Semi standard non polar	33892256
Chondrocurine,1TMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C)CC1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	4525.7	Standard non polar	33892256
Chondrocurine,1TMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C)CC1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	6247.9	Standard polar	33892256
Chondrocurine,1TMS,isomer #2	COC1=CC2=C3C=C1OC1=CC(=CC=C1O)CC1C4=C(C=C(OC)C(O[Si](C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	4776.2	Semi standard non polar	33892256
Chondrocurine,1TMS,isomer #2	COC1=CC2=C3C=C1OC1=CC(=CC=C1O)CC1C4=C(C=C(OC)C(O[Si](C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	4516.8	Standard non polar	33892256
Chondrocurine,1TMS,isomer #2	COC1=CC2=C3C=C1OC1=CC(=CC=C1O)CC1C4=C(C=C(OC)C(O[Si](C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	6245.8	Standard polar	33892256
Chondrocurine,2TMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C)CC1C4=C(C=C(OC)C(O[Si](C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	4773.5	Semi standard non polar	33892256
Chondrocurine,2TMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C)CC1C4=C(C=C(OC)C(O[Si](C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	4544.9	Standard non polar	33892256
Chondrocurine,2TMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C)CC1C4=C(C=C(OC)C(O[Si](C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	6043.4	Standard polar	33892256
Chondrocurine,1TBDMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CC1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	5049.5	Semi standard non polar	33892256
Chondrocurine,1TBDMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CC1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	4741.8	Standard non polar	33892256
Chondrocurine,1TBDMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CC1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	6344.9	Standard polar	33892256
Chondrocurine,1TBDMS,isomer #2	COC1=CC2=C3C=C1OC1=CC(=CC=C1O)CC1C4=C(C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	4989.2	Semi standard non polar	33892256
Chondrocurine,1TBDMS,isomer #2	COC1=CC2=C3C=C1OC1=CC(=CC=C1O)CC1C4=C(C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	4730.3	Standard non polar	33892256
Chondrocurine,1TBDMS,isomer #2	COC1=CC2=C3C=C1OC1=CC(=CC=C1O)CC1C4=C(C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	6346.3	Standard polar	33892256
Chondrocurine,2TBDMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CC1C4=C(C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	5169.7	Semi standard non polar	33892256
Chondrocurine,2TBDMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CC1C4=C(C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	4914.1	Standard non polar	33892256
Chondrocurine,2TBDMS,isomer #1	COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)CC1C4=C(C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C4OC4=CC=C(C=C4)CC3N(C)CC2)CCN1C	6169.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondrocurine 10V, Positive-QTOF	splash10-0002-0000090000-4ae507b72cc283972f48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondrocurine 20V, Positive-QTOF	splash10-03dj-0000090000-463c07c72bfbafc148a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondrocurine 40V, Positive-QTOF	splash10-0uxu-1000090000-e23271723ea9fb29ba2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondrocurine 10V, Negative-QTOF	splash10-0006-0000090000-33f07a404dc8f2762540	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondrocurine 20V, Negative-QTOF	splash10-0006-0000090000-9fed978ae32a83af76b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chondrocurine 40V, Negative-QTOF	splash10-000j-0000090000-bc484deef6ee9d3d6bc0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

626931

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Chondrocurine (HMDB0250196)

MOL for HMDB0250196 (Chondrocurine)

3D MOL for HMDB0250196 (Chondrocurine)

3D SDF for HMDB0250196 (Chondrocurine)

3D-SDF for HMDB0250196 (Chondrocurine)

PDB for HMDB0250196 (Chondrocurine)

3D PDB for HMDB0250196 (Chondrocurine)

SMILES for HMDB0250196 (Chondrocurine)

INCHI for HMDB0250196 (Chondrocurine)

Structure for HMDB0250196 (Chondrocurine)

3D Structure for HMDB0250196 (Chondrocurine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra