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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:09:15 UTC

Update Date

2021-09-26 23:02:44 UTC

HMDB ID

HMDB0250990

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Demethoxyrapamycin

Description

1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. 1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Demethoxyrapamycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Demethoxyrapamycin 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


  Mrv1533004191519212D          

 63 66  0  0  0  0            999 V2000
   -2.5493   -4.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -2.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -0.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164    0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    1.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    0.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    3.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7505    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7204    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717   -0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745   -1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258   -2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -1.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -0.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -0.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -0.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5955   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -4.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -5.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -5.7962    0.0000 O   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  1  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  9 57  1  0  0  0  0
 35 58  1  0  0  0  0
 58 59  1  0  0  0  0
  5 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
  3 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

HMDB0250990
     RDKit          3D
Demethoxyrapamycin
140143  0  0  0  0  0  0  0  0999 V2000
   -5.4058   -0.4802    3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -0.1756    1.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944   -1.2657    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -1.3688    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -2.7177    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -3.7567    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -5.0418   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -5.0232    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -5.2279    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -3.7802    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -3.7825    1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -2.6092    0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -3.8275   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -3.4499   -1.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353   -4.2389   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -4.9130   -2.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -4.0262   -1.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -5.1475   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -4.6785   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -3.5287   -2.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -2.3384   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -2.7622   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -1.6529   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -1.5387   -1.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.8851    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    0.1499    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -0.3690    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -1.2821    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    0.5523    2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    1.4839    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    2.3312    2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    1.5512    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001    0.3892    1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674    0.7814    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -0.1467    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8852   -0.7305   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134   -2.0968   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.7968    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.3353   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    1.4398   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    0.9554   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    2.1240   -2.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    1.8471   -3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    3.5609   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    4.5930   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    5.7506   -3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    4.7612   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    3.9315   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    4.8151   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    5.1875   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    6.2459   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    4.2974   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    4.9454    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    4.0873   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    2.9370    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290    3.5448    2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673    2.2058    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933    1.9190   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178    1.2336   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -0.0189   -2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -1.1310   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911   -1.2970    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776   -1.5658    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -1.0827    3.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4029   -0.9180    3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976    0.4881    3.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328   -2.1731    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -1.1430   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -0.6097    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -2.8576    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -3.9719    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -3.4064   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -5.9208    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -5.2806   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -5.8864    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -5.2258    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -4.4600    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -6.2475    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.9708    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -5.9012   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -5.5412   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -4.3880   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -5.5067   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -3.2721   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -3.7873   -3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -1.5487   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -1.9827   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -3.0163    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.5148    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -1.0595    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -2.3458    2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191519212D          

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M  END
> <DATABASE_ID>
HMDB0250990

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)CC(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H77NO12/c1-30-15-11-10-12-16-31(2)44(60-8)27-38-20-18-36(7)50(59,63-38)47(56)48(57)51-22-14-13-17-39(51)49(58)62-45(35(6)25-37-19-21-40(52)46(26-37)61-9)29-43(55)34(5)24-33(4)42(54)28-41(53)32(3)23-30/h10-12,15-16,24,30,32,34-40,42,44-46,52,54,59H,13-14,17-23,25-29H2,1-9H3

> <INCHI_KEY>
SRIDGLJAFSFWOP-UHFFFAOYSA-N

> <FORMULA>
C50H77NO12

> <MOLECULAR_WEIGHT>
884.161

> <EXACT_MASS>
883.544576923

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
97.8779133422498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
7.522871779666673

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.983449285037509

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963857390467131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040520864948703

> <JCHEM_POLAR_SURFACE_AREA>
186.19999999999996

> <JCHEM_REFRACTIVITY>
244.57380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250990
     RDKit          3D
Demethoxyrapamycin
140143  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -4.759  -9.089   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.760  -7.917   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.245  -8.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.246  -7.024   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.268  -7.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.267  -6.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.751  -4.680   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.763  -4.401   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.750  -3.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.152  -1.933   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.186  -1.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.590  -1.804   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.126   0.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.911   1.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.656   0.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.831   1.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.378   3.188   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.339   1.404   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.590   0.506   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.363   2.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.871   2.243   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.355   0.781   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.895   3.393   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.411   4.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.403   3.081   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.427   4.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.943   5.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.935   3.919   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.959   5.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.468   4.757   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.952   3.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.460   2.983   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.944   1.522   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.452   1.210   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.919   0.371   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.411   0.683   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.387  -0.467   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.871  -1.929   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.847  -3.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.339  -2.767   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.315  -3.917   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.855  -1.305   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.831  -2.455   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.879  -0.155   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.347  -0.993   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.863   0.469   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.323  -2.143   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.807  -3.605   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       6.815  -1.832   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       6.331  -0.370   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.823  -0.058   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.799  -1.208   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.989  -3.254   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.791  -2.982   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.282  -2.670   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.032  -1.772   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.258  -3.820   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.403  -1.091   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      17.912  -1.402   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.784  -8.755   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.215  -9.927   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.730  -9.648   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.729 -10.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   62                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   60                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   57                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   58                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42   37                                                       
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    9                                                       
CONECT   58   35   59                                                       
CONECT   59   58                                                            
CONECT   60    5   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61    3   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

COMPND    HMDB0250990
HETATM    1  C1  UNL     1      -5.406  -0.480   3.169  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.152  -0.176   1.854  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.994  -1.266   1.020  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.622  -1.369   0.460  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.965  -2.718   0.771  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.738  -3.757   0.030  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.008  -5.042  -0.181  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.748  -5.023   0.605  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.936  -5.228   2.073  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.962  -3.780   0.257  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.144  -3.782   1.123  1.00  0.00           O  
HETATM   12  O3  UNL     1      -1.654  -2.609   0.481  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.603  -3.827  -1.160  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.521  -3.450  -1.972  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.635  -4.239  -1.762  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.495  -4.913  -2.855  1.00  0.00           O  
HETATM   17  N1  UNL     1       1.946  -4.026  -1.356  1.00  0.00           N  
HETATM   18  C12 UNL     1       2.890  -5.147  -1.347  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.272  -4.678  -1.781  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.084  -3.529  -2.737  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.621  -2.338  -1.928  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.548  -2.762  -0.916  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.577  -1.653  -0.858  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.899  -1.539  -1.956  1.00  0.00           O  
HETATM   25  O7  UNL     1       1.451  -0.885   0.231  1.00  0.00           O  
HETATM   26  C18 UNL     1       2.252   0.150   0.780  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.445  -0.369   1.480  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.876  -1.282   2.615  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.426   0.552   2.060  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.197   1.484   1.220  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.174   2.331   2.035  1.00  0.00           C  
HETATM   32  C24 UNL     1       7.253   1.551   2.680  1.00  0.00           C  
HETATM   33  C25 UNL     1       7.800   0.389   1.955  1.00  0.00           C  
HETATM   34  O8  UNL     1       9.067   0.781   1.447  1.00  0.00           O  
HETATM   35  C26 UNL     1       7.028  -0.147   0.806  1.00  0.00           C  
HETATM   36  O9  UNL     1       7.885  -0.730  -0.124  1.00  0.00           O  
HETATM   37  C27 UNL     1       7.713  -2.097  -0.243  1.00  0.00           C  
HETATM   38  C28 UNL     1       6.050   0.797   0.176  1.00  0.00           C  
HETATM   39  C29 UNL     1       2.342   1.335  -0.097  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.038   1.440  -0.906  1.00  0.00           C  
HETATM   41  O10 UNL     1       0.071   0.955  -0.398  1.00  0.00           O  
HETATM   42  C31 UNL     1       1.132   2.124  -2.210  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.099   1.847  -3.031  1.00  0.00           C  
HETATM   44  C33 UNL     1       1.484   3.561  -2.108  1.00  0.00           C  
HETATM   45  C34 UNL     1       0.667   4.593  -2.114  1.00  0.00           C  
HETATM   46  C35 UNL     1       1.004   5.751  -3.030  1.00  0.00           C  
HETATM   47  C36 UNL     1      -0.562   4.761  -1.303  1.00  0.00           C  
HETATM   48  O11 UNL     1      -0.637   3.931  -0.201  1.00  0.00           O  
HETATM   49  C37 UNL     1      -1.830   4.815  -2.115  1.00  0.00           C  
HETATM   50  C38 UNL     1      -2.928   5.187  -1.152  1.00  0.00           C  
HETATM   51  O12 UNL     1      -3.513   6.246  -1.259  1.00  0.00           O  
HETATM   52  C39 UNL     1      -3.350   4.297  -0.038  1.00  0.00           C  
HETATM   53  C40 UNL     1      -2.966   4.945   1.255  1.00  0.00           C  
HETATM   54  C41 UNL     1      -4.842   4.087  -0.166  1.00  0.00           C  
HETATM   55  C42 UNL     1      -5.318   2.937   0.693  1.00  0.00           C  
HETATM   56  C43 UNL     1      -5.729   3.545   2.017  1.00  0.00           C  
HETATM   57  C44 UNL     1      -6.467   2.206   0.134  1.00  0.00           C  
HETATM   58  C45 UNL     1      -6.693   1.919  -1.132  1.00  0.00           C  
HETATM   59  C46 UNL     1      -5.818   1.234  -2.062  1.00  0.00           C  
HETATM   60  C47 UNL     1      -5.406  -0.019  -2.001  1.00  0.00           C  
HETATM   61  C48 UNL     1      -5.978  -1.131  -1.280  1.00  0.00           C  
HETATM   62  C49 UNL     1      -6.091  -1.297   0.022  1.00  0.00           C  
HETATM   63  C50 UNL     1      -7.478  -1.566   0.566  1.00  0.00           C  
HETATM   64  H1  UNL     1      -4.597  -1.083   3.646  1.00  0.00           H  
HETATM   65  H2  UNL     1      -6.403  -0.918   3.335  1.00  0.00           H  
HETATM   66  H3  UNL     1      -5.398   0.488   3.745  1.00  0.00           H  
HETATM   67  H4  UNL     1      -5.133  -2.173   1.676  1.00  0.00           H  
HETATM   68  H5  UNL     1      -3.528  -1.143  -0.620  1.00  0.00           H  
HETATM   69  H6  UNL     1      -2.968  -0.610   0.984  1.00  0.00           H  
HETATM   70  H7  UNL     1      -3.093  -2.858   1.873  1.00  0.00           H  
HETATM   71  H8  UNL     1      -4.664  -3.972   0.602  1.00  0.00           H  
HETATM   72  H9  UNL     1      -4.080  -3.406  -0.977  1.00  0.00           H  
HETATM   73  H10 UNL     1      -3.612  -5.921   0.191  1.00  0.00           H  
HETATM   74  H11 UNL     1      -2.792  -5.281  -1.240  1.00  0.00           H  
HETATM   75  H12 UNL     1      -1.122  -5.886   0.237  1.00  0.00           H  
HETATM   76  H13 UNL     1      -3.044  -5.226   2.276  1.00  0.00           H  
HETATM   77  H14 UNL     1      -1.473  -4.460   2.710  1.00  0.00           H  
HETATM   78  H15 UNL     1      -1.593  -6.248   2.410  1.00  0.00           H  
HETATM   79  H16 UNL     1       0.179  -2.971   1.688  1.00  0.00           H  
HETATM   80  H17 UNL     1       2.564  -5.901  -2.062  1.00  0.00           H  
HETATM   81  H18 UNL     1       3.019  -5.541  -0.310  1.00  0.00           H  
HETATM   82  H19 UNL     1       4.892  -4.388  -0.910  1.00  0.00           H  
HETATM   83  H20 UNL     1       4.761  -5.507  -2.294  1.00  0.00           H  
HETATM   84  H21 UNL     1       5.001  -3.272  -3.282  1.00  0.00           H  
HETATM   85  H22 UNL     1       3.304  -3.787  -3.452  1.00  0.00           H  
HETATM   86  H23 UNL     1       3.221  -1.549  -2.566  1.00  0.00           H  
HETATM   87  H24 UNL     1       4.492  -1.983  -1.344  1.00  0.00           H  
HETATM   88  H25 UNL     1       3.027  -3.016   0.043  1.00  0.00           H  
HETATM   89  H26 UNL     1       1.567   0.515   1.652  1.00  0.00           H  
HETATM   90  H27 UNL     1       4.054  -1.060   0.799  1.00  0.00           H  
HETATM   91  H28 UNL     1       2.958  -2.346   2.328  1.00  0.00           H  
HETATM   92  H29 UNL     1       1.827  -1.057   2.813  1.00  0.00           H  
HETATM   93  H30 UNL     1       3.437  -1.037   3.530  1.00  0.00           H  
HETATM   94  H31 UNL     1       5.212  -0.098   2.591  1.00  0.00           H  
HETATM   95  H32 UNL     1       3.989   1.098   2.979  1.00  0.00           H  
HETATM   96  H33 UNL     1       4.563   2.213   0.716  1.00  0.00           H  
HETATM   97  H34 UNL     1       5.539   2.893   2.753  1.00  0.00           H  
HETATM   98  H35 UNL     1       6.593   3.079   1.326  1.00  0.00           H  
HETATM   99  H36 UNL     1       6.824   1.180   3.662  1.00  0.00           H  
HETATM  100  H37 UNL     1       8.068   2.254   3.038  1.00  0.00           H  
HETATM  101  H38 UNL     1       8.068  -0.407   2.707  1.00  0.00           H  
HETATM  102  H39 UNL     1       9.471   1.468   2.031  1.00  0.00           H  
HETATM  103  H40 UNL     1       6.410  -1.002   1.215  1.00  0.00           H  
HETATM  104  H41 UNL     1       6.719  -2.400  -0.561  1.00  0.00           H  
HETATM  105  H42 UNL     1       8.442  -2.447  -1.007  1.00  0.00           H  
HETATM  106  H43 UNL     1       7.975  -2.653   0.705  1.00  0.00           H  
HETATM  107  H44 UNL     1       6.536   1.591  -0.424  1.00  0.00           H  
HETATM  108  H45 UNL     1       5.350   0.269  -0.504  1.00  0.00           H  
HETATM  109  H46 UNL     1       3.177   1.225  -0.805  1.00  0.00           H  
HETATM  110  H47 UNL     1       2.402   2.314   0.394  1.00  0.00           H  
HETATM  111  H48 UNL     1       1.968   1.608  -2.782  1.00  0.00           H  
HETATM  112  H49 UNL     1      -0.024   0.877  -3.577  1.00  0.00           H  
HETATM  113  H50 UNL     1      -0.232   2.624  -3.815  1.00  0.00           H  
HETATM  114  H51 UNL     1      -0.991   1.754  -2.374  1.00  0.00           H  
HETATM  115  H52 UNL     1       2.572   3.771  -2.016  1.00  0.00           H  
HETATM  116  H53 UNL     1       0.629   5.577  -4.053  1.00  0.00           H  
HETATM  117  H54 UNL     1       2.102   5.882  -3.043  1.00  0.00           H  
HETATM  118  H55 UNL     1       0.552   6.687  -2.665  1.00  0.00           H  
HETATM  119  H56 UNL     1      -0.465   5.807  -0.865  1.00  0.00           H  
HETATM  120  H57 UNL     1      -0.199   4.279   0.605  1.00  0.00           H  
HETATM  121  H58 UNL     1      -1.726   5.624  -2.846  1.00  0.00           H  
HETATM  122  H59 UNL     1      -2.074   3.897  -2.653  1.00  0.00           H  
HETATM  123  H60 UNL     1      -2.879   3.294  -0.081  1.00  0.00           H  
HETATM  124  H61 UNL     1      -2.389   4.235   1.919  1.00  0.00           H  
HETATM  125  H62 UNL     1      -3.838   5.376   1.799  1.00  0.00           H  
HETATM  126  H63 UNL     1      -2.267   5.788   1.078  1.00  0.00           H  
HETATM  127  H64 UNL     1      -5.038   3.861  -1.237  1.00  0.00           H  
HETATM  128  H65 UNL     1      -5.399   5.019   0.056  1.00  0.00           H  
HETATM  129  H66 UNL     1      -4.456   2.250   0.813  1.00  0.00           H  
HETATM  130  H67 UNL     1      -6.103   4.600   1.864  1.00  0.00           H  
HETATM  131  H68 UNL     1      -6.629   2.999   2.424  1.00  0.00           H  
HETATM  132  H69 UNL     1      -4.949   3.467   2.780  1.00  0.00           H  
HETATM  133  H70 UNL     1      -7.226   1.859   0.863  1.00  0.00           H  
HETATM  134  H71 UNL     1      -7.682   2.249  -1.529  1.00  0.00           H  
HETATM  135  H72 UNL     1      -5.479   1.873  -2.922  1.00  0.00           H  
HETATM  136  H73 UNL     1      -4.504  -0.248  -2.601  1.00  0.00           H  
HETATM  137  H74 UNL     1      -6.396  -2.009  -1.849  1.00  0.00           H  
HETATM  138  H75 UNL     1      -8.000  -0.622   0.820  1.00  0.00           H  
HETATM  139  H76 UNL     1      -7.403  -2.125   1.532  1.00  0.00           H  
HETATM  140  H77 UNL     1      -8.072  -2.134  -0.175  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3
CONECT    3    4   62   67
CONECT    4    5   68   69
CONECT    5    6   12   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   10   75
CONECT    9   76   77   78
CONECT   10   11   12   13
CONECT   11   79
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   17   18   22
CONECT   18   19   80   81
CONECT   19   20   82   83
CONECT   20   21   84   85
CONECT   21   22   86   87
CONECT   22   23   88
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   39   89
CONECT   27   28   29   90
CONECT   28   91   92   93
CONECT   29   30   94   95
CONECT   30   31   38   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34   35  101
CONECT   34  102
CONECT   35   36   38  103
CONECT   36   37
CONECT   37  104  105  106
CONECT   38  107  108
CONECT   39   40  109  110
CONECT   40   41   41   42
CONECT   42   43   44  111
CONECT   43  112  113  114
CONECT   44   45   45  115
CONECT   45   46   47
CONECT   46  116  117  118
CONECT   47   48   49  119
CONECT   48  120
CONECT   49   50  121  122
CONECT   50   51   51   52
CONECT   52   53   54  123
CONECT   53  124  125  126
CONECT   54   55  127  128
CONECT   55   56   57  129
CONECT   56  130  131  132
CONECT   57   58   58  133
CONECT   58   59  134
CONECT   59   60   60  135
CONECT   60   61  136
CONECT   61   62   62  137
CONECT   62   63
CONECT   63  138  139  140
END

HMDB0250990
     RDKit          3D
Demethoxyrapamycin
140143  0  0  0  0  0  0  0  0999 V2000
   -5.4058   -0.4802    3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -0.1756    1.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944   -1.2657    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -1.3688    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -2.7177    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -3.7567    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -5.0418   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9623   -3.7802    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -3.7825    1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -2.6092    0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -3.8275   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -3.4499   -1.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1974    1.4839    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    2.3312    2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    1.5512    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3416    1.3353   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    1.4398   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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Synonyms

Not Available

Chemical Formula

C₅₀H₇₇NO₁₂

Average Molecular Weight

884.161

Monoisotopic Molecular Weight

883.544576923

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)CC(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1O

InChI Identifier

InChI=1S/C50H77NO12/c1-30-15-11-10-12-16-31(2)44(60-8)27-38-20-18-36(7)50(59,63-38)47(56)48(57)51-22-14-13-17-39(51)49(58)62-45(35(6)25-37-19-21-40(52)46(26-37)61-9)29-43(55)34(5)24-33(4)42(54)28-41(53)32(3)23-30/h10-12,15-16,24,30,32,34-40,42,44-46,52,54,59H,13-14,17-23,25-29H2,1-9H3

InChI Key

SRIDGLJAFSFWOP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Cyclohexanol
Oxane
Piperidine
Cyclic alcohol
Tertiary carboxylic acid amide
Cyclic ketone
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.84	ALOGPS
logP	7.52	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	186.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	244.57 m³·mol⁻¹	ChemAxon
Polarizability	97.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	299.51	30932474
DeepCCS	[M-H]-	297.615	30932474
DeepCCS	[M-2H]-	331.077	30932474
DeepCCS	[M+Na]+	305.363	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Demethoxyrapamycin	COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)CC(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1O	5714.8	Standard polar	33892256
Demethoxyrapamycin	COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)CC(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1O	5198.4	Standard non polar	33892256
Demethoxyrapamycin	COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)CC(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1O	5896.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyrapamycin 10V, Positive-QTOF	splash10-0f89-0000000090-a5a8deb3791094d33edb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyrapamycin 20V, Positive-QTOF	splash10-001r-0000000090-5689a2ea610fd2a813db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyrapamycin 40V, Positive-QTOF	splash10-0081-2200000950-00b98e1ac25ffd28a989	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyrapamycin 10V, Negative-QTOF	splash10-001i-0000000090-f8b6d2e58abf1519d625	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyrapamycin 20V, Negative-QTOF	splash10-001i-0000000190-8de8ded3067cf2fce860	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxyrapamycin 40V, Negative-QTOF	splash10-053r-0800002490-e8d5fa3fdbfa88226fc4	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

174313

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 Demethoxyrapamycin (HMDB0250990)

MOL for HMDB0250990 (Demethoxyrapamycin)

3D MOL for HMDB0250990 (Demethoxyrapamycin)

3D SDF for HMDB0250990 (Demethoxyrapamycin)

3D-SDF for HMDB0250990 (Demethoxyrapamycin)

PDB for HMDB0250990 (Demethoxyrapamycin)

3D PDB for HMDB0250990 (Demethoxyrapamycin)

SMILES for HMDB0250990 (Demethoxyrapamycin)

INCHI for HMDB0250990 (Demethoxyrapamycin)

Structure for HMDB0250990 (Demethoxyrapamycin)

3D Structure for HMDB0250990 (Demethoxyrapamycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra