Hmdb loader

Showing metabocard for 41-O-demethylrapamycin (HMDB0061048)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:15:01 UTC
Update Date2021-09-14 15:19:00 UTC
HMDB IDHMDB0061048
Secondary Accession Numbers
  • HMDB61048
Metabolite Identification
Common Name41-O-demethylrapamycin
Description41-O-demethylrapamycin is a metabolite of sirolimus. Sirolimus, also known as rapamycin, is an immunosuppressant drug used to prevent rejection in organ transplantation; it is especially useful in kidney transplants. It prevents activation of T cells and B-cells by inhibiting their response to interleukin-2 (IL-2). A macrolide, sirolimus was first discovered as a product of the bacterium Streptomyces hygroscopicus in a soil sample from Easter Island — an island also known as Rapa Nui, hence the name. (Wikipedia)
Structure
Data?1563866139
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061048 (41-O-demethylrapamycin)


  Mrv0541 07091309142D          

 65 68  0  0  0  0            999 V2000
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    4.2057    5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0061048 (41-O-demethylrapamycin)

HMDB0061048
     RDKit          3D
41-O-demethylrapamycin
141144  0  0  0  0  0  0  0  0999 V2000
   -2.8338    0.1564   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -0.3354    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.6046    0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1291   -2.1388    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.9092   -0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3238   -4.3775   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -5.2384    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -4.5592   -0.5497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0863   -4.4408   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2815   -4.7057    0.8717 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -6.1446    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4739   -4.1905   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3094    0.3527    2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    1.0989   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8213   -4.7282   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8699   -6.5825   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -6.0669    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -7.3670   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1707   -3.4639   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -4.1023    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -0.4634   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4148    0.7817   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    1.8133   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254    1.0836   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -2.4425   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392   -1.6612   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644   -0.5484   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -0.7385    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -0.0497    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -3.0047    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -1.6613    3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1289   -3.0296    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515   -0.7502    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854   -1.2745    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5370   -4.0493    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441   -3.4455    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -2.7725   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.2959    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.5073   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    3.5957   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    1.4468   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    2.8788   -2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    2.8952   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    3.2780    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    5.4830    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    3.6433    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.5366    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    6.4710   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    6.1430   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    6.7146   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    8.7053   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    9.0118    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    8.3295    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    3.8643   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044    6.8403   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278    5.6148   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    5.8034   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    4.7097    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455    5.4718    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    2.5303    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589    3.2223   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    1.9255   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0654    3.6379   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895    3.3081    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2274    3.7856    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0105    2.1637   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2492   -0.0487   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8335   -0.3569    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    1.2545    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0733    0.3932    3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -0.4545    2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  8 10  1  0
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 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 33 35  1  0
 35 36  1  0
 35 37  1  0
 26 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
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 44 46  1  0
 46 47  1  0
 46 48  1  0
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 30 97  1  6
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 38108  1  0
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 42112  1  0
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 61137  1  0
 62138  1  0
 64139  1  0
 64140  1  0
 64141  1  0
M  END
Download

3D SDF for HMDB0061048 (41-O-demethylrapamycin)


  Mrv0541 07091309142D          

 65 68  0  0  0  0            999 V2000
   -0.8571    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    4.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494   -4.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -4.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    2.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0063    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    2.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   -4.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863   -5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -3.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736   -3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -3.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    4.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321    0.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7499    4.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -3.3565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1628   -2.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3260   -1.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7750   -3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080    2.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5745   -4.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1832    3.9554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5774    0.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7763   -5.2722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2074   -3.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -4.4691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5636    4.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5619   -2.2079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7537   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -2.9705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3231   -2.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0455    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746    0.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3771   -5.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -3.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7554   -4.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -2.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -3.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365    2.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855   -1.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164    3.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    5.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -3.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    3.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    4.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 29  1  1  6  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  2  0  0  0  0
 31  3  1  1  0  0  0
 31 24  1  0  0  0  0
 32  4  1  6  0  0  0
 32 25  1  0  0  0  0
 33  5  1  6  0  0  0
 33 23  1  0  0  0  0
 34  6  1  0  0  0  0
 34 24  2  0  0  0  0
 35  7  1  6  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  6  0  0  0
 36 26  1  0  0  0  0
 37 20  1  0  0  0  0
 37 27  1  0  0  0  0
 38 17  1  0  0  0  0
 39 21  1  0  0  0  0
 40 28  1  0  0  0  0
 40 31  1  0  0  0  0
 41 26  1  0  0  0  0
 41 39  1  0  0  0  0
 42 27  1  0  0  0  0
 42 30  1  0  0  0  0
 43 28  1  0  0  0  0
 43 32  1  6  0  0  0
 44 33  1  0  0  0  0
 45 34  1  0  0  0  0
 46 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 47  1  0  0  0  0
 49 38  1  0  0  0  0
 50 35  1  0  0  0  0
 50 47  1  0  0  0  0
 51 22  1  0  0  0  0
 38 51  1  1  0  0  0
 51 48  1  0  0  0  0
 39 52  1  1  0  0  0
 53 40  2  0  0  0  0
 41 54  1  6  0  0  0
 55 44  2  0  0  0  0
 45 56  1  1  0  0  0
 57 47  2  0  0  0  0
 58 48  2  0  0  0  0
 59 49  2  0  0  0  0
 60 50  1  0  0  0  0
 61  8  1  0  0  0  0
 42 61  1  1  0  0  0
 62  9  1  0  0  0  0
 46 62  1  6  0  0  0
 63 43  1  0  0  0  0
 63 49  1  0  0  0  0
 64 37  1  0  0  0  0
 64 50  1  0  0  0  0
 37 65  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061048

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@H](C)C(O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CC(=O)[C@@H](C)\C=C(C)/[C@@H](O)[C@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C\C=C(C)/[C@H](C2)OC)[C@H](C)C[C@H]1CC[C@H](O)[C@@H](O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)42(61-8)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-43(32(4)25-36-19-21-39(52)41(54)26-36)28-40(53)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,41-43,45-46,52,54,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10-,15-11-,30-16-,34-24-/t29-,31+,32-,33-,35-,36-,37+,38+,39+,41+,42+,43+,45-,46-,50?/m1/s1

> <INCHI_KEY>
RGRYVHKBWYXMGM-XMALXIMISA-N

> <FORMULA>
C50H77NO13

> <MOLECULAR_WEIGHT>
900.1453

> <EXACT_MASS>
899.539491555

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
97.71022184662831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-[(2R)-1-[(1R,3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-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>
4.18

> <JCHEM_LOGP>
6.807713319000004

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.309893277658155

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963703092499088

> <JCHEM_PKA_STRONGEST_BASIC>
-3.076446217796292

> <JCHEM_POLAR_SURFACE_AREA>
206.42999999999995

> <JCHEM_REFRACTIVITY>
245.91200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-[(2R)-1-[(1R,3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-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

$$$$
Download

3D-SDF for HMDB0061048 (41-O-demethylrapamycin)

HMDB0061048
     RDKit          3D
41-O-demethylrapamycin
141144  0  0  0  0  0  0  0  0999 V2000
   -2.8338    0.1564   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -0.3354    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.6046    0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1291   -2.1388    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.9092   -0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3238   -4.3775   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -5.2384    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -4.5592   -0.5497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0863   -4.4408   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   -3.2566    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -2.4570   -0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -2.5588    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -3.4345    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -2.6483    2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -4.3789    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -5.0245    2.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -4.7057    0.8717 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -6.1446    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -6.2692    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -5.5486   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -4.1905   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -3.8489    0.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0667   -2.4003    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -2.1799    1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -1.5103   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -0.4578   -0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3263   -0.3119   -0.3032 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0301    0.9021   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -1.5213   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -1.2991    0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5791   -0.9737    1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   -2.0341    2.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6897   -2.1344    2.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3954   -1.0069    2.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -2.2698    0.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6871   -3.2523    0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -2.5737   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    0.8196   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.7227   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    1.4148   -2.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    2.9993   -1.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1042    2.5712   -1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    3.6089   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    4.5525    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    4.5448    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    5.5557   -0.5818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2511    5.3422   -1.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    6.1074   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7317    7.0379    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    8.3250    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    5.1457    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    4.5957    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    4.7594   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2447    5.8459   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    4.6371    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    3.2840    0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2789    2.9903   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    3.2103    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4368    3.0370    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7164    1.9444   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7135    0.6527   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448    0.0578    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -0.0582    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    0.3527    2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    1.0989   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -0.5731   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    0.3036   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -0.3345   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -2.3490   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469   -2.3619    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -2.6694   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453   -4.5038    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -4.7282   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -6.2770   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914   -5.2269    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580   -5.2075   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -3.4484   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -4.8378   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -5.1336   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -2.9845   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -6.6157    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -6.5825   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -6.0669    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -7.3670   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -6.1868   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -5.4320   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -4.3450   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -3.4639   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -4.1023    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -0.4634   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.1131    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.7817   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    1.8133   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254    1.0836   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -2.4425   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392   -1.6612   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644   -0.5484   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -0.7385    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -0.0497    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -3.0047    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -1.6613    3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1289   -3.0296    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515   -0.7502    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854   -1.2745    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5370   -4.0493    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441   -3.4455    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -2.7725   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.2959    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.5073   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    3.5957   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    1.4468   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    2.8788   -2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    2.8952   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    3.2780    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    5.4830    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    3.6433    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.5366    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    6.4710   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    6.1430   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    6.7146   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    8.7053   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    9.0118    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    8.3295    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    3.8643   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044    6.8403   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278    5.6148   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    5.8034   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    4.7097    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455    5.4718    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    2.5303    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589    3.2223   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    1.9255   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0654    3.6379   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895    3.3081    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2492   -0.0487   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0733    0.3932    3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -0.4545    2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0061048 (41-O-demethylrapamycin)

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -1.600   0.729   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.716   9.097   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.492  -7.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.845  -4.733   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.787  -2.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.773  -7.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.705   3.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  10.252   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.039  -5.591   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.378   5.049   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.588   3.727   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.433   6.171   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.812   0.022   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.807   1.562   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.101   2.266   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.705   7.039   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.481  -0.753   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.492   4.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.786  -9.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.816   6.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.908 -10.285   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.470   2.327   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.112  -0.796   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.701  -6.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.017  -6.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.614  -7.287   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.190   7.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.078  -5.122   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.060   0.734   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.133   7.614   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.238  -6.265   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.371  -5.177   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.609  -2.254   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.180  -6.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.028   4.617   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.139  -7.731   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.675   7.383   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.144   0.013   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.382  -9.841   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.720  -5.848   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.735  -8.342   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.652   7.869   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.249  -4.121   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.407  -3.571   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.747  -5.545   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.470  -4.685   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.152   4.451   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.803   3.056   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.819  -1.492   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.888   5.894   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      14.139   1.553   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      17.504 -10.897   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.295  -7.277   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      18.210  -7.899   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.184  -4.507   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.031  -6.908   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.441   5.292   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      15.261   3.552   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      15.280  -1.979   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      11.791   7.431   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.563   9.406   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.477  -5.862   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.177  -2.892   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      11.212   7.278   0.000  0.00  0.00           O+0
HETATM   65  H   UNK     0      11.119   7.920   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   61                                                            
CONECT    9   62                                                            
CONECT   10   11   12                                                       
CONECT   11   10   15                                                       
CONECT   12   10   16                                                       
CONECT   13   14   17                                                       
CONECT   14   13   22                                                       
CONECT   15   11   29                                                       
CONECT   16   12   30                                                       
CONECT   17   13   38                                                       
CONECT   18   20   35                                                       
CONECT   19   21   36                                                       
CONECT   20   18   37                                                       
CONECT   21   19   39                                                       
CONECT   22   14   51                                                       
CONECT   23   29   33                                                       
CONECT   24   31   34                                                       
CONECT   25   32   36                                                       
CONECT   26   36   41                                                       
CONECT   27   37   42                                                       
CONECT   28   40   43                                                       
CONECT   29    1   15   23                                                  
CONECT   30    2   16   42                                                  
CONECT   31    3   24   40                                                  
CONECT   32    4   25   43                                                  
CONECT   33    5   23   44                                                  
CONECT   34    6   24   45                                                  
CONECT   35    7   18   50                                                  
CONECT   36   19   25   26                                                  
CONECT   37   20   27   64   65                                             
CONECT   38   17   49   51                                                  
CONECT   39   21   41   52                                                  
CONECT   40   28   31   53                                                  
CONECT   41   26   39   54                                                  
CONECT   42   27   30   61                                                  
CONECT   43   28   32   63                                                  
CONECT   44   33   46   55                                                  
CONECT   45   34   46   56                                                  
CONECT   46   44   45   62                                                  
CONECT   47   48   50   57                                                  
CONECT   48   47   51   58                                                  
CONECT   49   38   59   63                                                  
CONECT   50   35   47   60   64                                             
CONECT   51   22   38   48                                                  
CONECT   52   39                                                            
CONECT   53   40                                                            
CONECT   54   41                                                            
CONECT   55   44                                                            
CONECT   56   45                                                            
CONECT   57   47                                                            
CONECT   58   48                                                            
CONECT   59   49                                                            
CONECT   60   50                                                            
CONECT   61    8   42                                                       
CONECT   62    9   46                                                       
CONECT   63   43   49                                                       
CONECT   64   37   50                                                       
CONECT   65   37                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END
Download

3D PDB for HMDB0061048 (41-O-demethylrapamycin)

COMPND    HMDB0061048
HETATM    1  C1  UNL     1      -2.834   0.156  -0.561  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.590  -0.335   0.480  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.897  -0.605   0.177  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.129  -2.139   0.248  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.941  -2.909  -0.278  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.324  -4.378  -0.090  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.110  -5.238   0.122  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.938  -4.559  -0.550  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.086  -4.441  -2.026  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.673  -3.257   0.164  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.928  -2.457  -0.701  1.00  0.00           O  
HETATM   12  O3  UNL     1      -2.841  -2.559   0.441  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.884  -3.434   1.401  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.178  -2.648   2.376  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.170  -4.379   1.649  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.069  -5.025   2.768  1.00  0.00           O  
HETATM   17  N1  UNL     1       1.282  -4.706   0.872  1.00  0.00           N  
HETATM   18  C12 UNL     1       1.540  -6.145   0.639  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.944  -6.269   0.125  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.179  -5.549  -1.180  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.474  -4.190  -1.189  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.248  -3.849   0.250  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.067  -2.400   0.523  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.795  -2.180   1.758  1.00  0.00           O  
HETATM   25  O7  UNL     1       2.186  -1.510  -0.441  1.00  0.00           O  
HETATM   26  C18 UNL     1       2.929  -0.458  -0.869  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.326  -0.312  -0.303  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.030   0.902  -0.862  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.176  -1.521  -0.460  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.551  -1.299   0.119  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.579  -0.974   1.569  1.00  0.00           C  
HETATM   32  C24 UNL     1       7.260  -2.034   2.426  1.00  0.00           C  
HETATM   33  C25 UNL     1       8.690  -2.134   2.004  1.00  0.00           C  
HETATM   34  O8  UNL     1       9.395  -1.007   2.423  1.00  0.00           O  
HETATM   35  C26 UNL     1       8.755  -2.270   0.498  1.00  0.00           C  
HETATM   36  O9  UNL     1       9.687  -3.252   0.170  1.00  0.00           O  
HETATM   37  C27 UNL     1       7.387  -2.574  -0.076  1.00  0.00           C  
HETATM   38  C28 UNL     1       2.125   0.820  -0.623  1.00  0.00           C  
HETATM   39  C29 UNL     1       2.111   1.723  -1.785  1.00  0.00           C  
HETATM   40  O10 UNL     1       2.699   1.415  -2.794  1.00  0.00           O  
HETATM   41  C30 UNL     1       1.344   2.999  -1.630  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.104   2.571  -1.689  1.00  0.00           C  
HETATM   43  C32 UNL     1       1.758   3.609  -0.360  1.00  0.00           C  
HETATM   44  C33 UNL     1       1.024   4.553   0.206  1.00  0.00           C  
HETATM   45  C34 UNL     1       0.954   4.545   1.699  1.00  0.00           C  
HETATM   46  C35 UNL     1       0.339   5.556  -0.582  1.00  0.00           C  
HETATM   47  O11 UNL     1       0.251   5.342  -1.944  1.00  0.00           O  
HETATM   48  C36 UNL     1      -0.949   6.107  -0.031  1.00  0.00           C  
HETATM   49  O12 UNL     1      -0.732   7.038   0.985  1.00  0.00           O  
HETATM   50  C37 UNL     1      -1.104   8.325   0.626  1.00  0.00           C  
HETATM   51  C38 UNL     1      -1.936   5.146   0.433  1.00  0.00           C  
HETATM   52  O13 UNL     1      -1.967   4.596   1.510  1.00  0.00           O  
HETATM   53  C39 UNL     1      -3.066   4.759  -0.497  1.00  0.00           C  
HETATM   54  C40 UNL     1      -3.245   5.846  -1.541  1.00  0.00           C  
HETATM   55  C41 UNL     1      -4.356   4.637   0.244  1.00  0.00           C  
HETATM   56  C42 UNL     1      -5.015   3.284   0.053  1.00  0.00           C  
HETATM   57  C43 UNL     1      -5.279   2.990  -1.391  1.00  0.00           C  
HETATM   58  C44 UNL     1      -6.244   3.210   0.892  1.00  0.00           C  
HETATM   59  C45 UNL     1      -7.437   3.037   0.355  1.00  0.00           C  
HETATM   60  C46 UNL     1      -7.716   1.944  -0.541  1.00  0.00           C  
HETATM   61  C47 UNL     1      -7.714   0.653  -0.226  1.00  0.00           C  
HETATM   62  C48 UNL     1      -7.145   0.058   0.952  1.00  0.00           C  
HETATM   63  C49 UNL     1      -5.852  -0.058   1.176  1.00  0.00           C  
HETATM   64  C50 UNL     1      -5.309   0.353   2.512  1.00  0.00           C  
HETATM   65  H1  UNL     1      -3.168   1.099  -1.005  1.00  0.00           H  
HETATM   66  H2  UNL     1      -2.785  -0.573  -1.423  1.00  0.00           H  
HETATM   67  H3  UNL     1      -1.767   0.304  -0.272  1.00  0.00           H  
HETATM   68  H4  UNL     1      -5.112  -0.335  -0.857  1.00  0.00           H  
HETATM   69  H5  UNL     1      -6.028  -2.349  -0.341  1.00  0.00           H  
HETATM   70  H6  UNL     1      -5.247  -2.362   1.334  1.00  0.00           H  
HETATM   71  H7  UNL     1      -3.893  -2.669  -1.376  1.00  0.00           H  
HETATM   72  H8  UNL     1      -5.045  -4.504   0.744  1.00  0.00           H  
HETATM   73  H9  UNL     1      -4.821  -4.728  -1.016  1.00  0.00           H  
HETATM   74  H10 UNL     1      -3.246  -6.277  -0.178  1.00  0.00           H  
HETATM   75  H11 UNL     1      -2.891  -5.227   1.213  1.00  0.00           H  
HETATM   76  H12 UNL     1      -1.058  -5.207  -0.350  1.00  0.00           H  
HETATM   77  H13 UNL     1      -1.902  -3.448  -2.454  1.00  0.00           H  
HETATM   78  H14 UNL     1      -3.108  -4.838  -2.300  1.00  0.00           H  
HETATM   79  H15 UNL     1      -1.384  -5.134  -2.578  1.00  0.00           H  
HETATM   80  H16 UNL     1      -0.318  -2.984  -1.267  1.00  0.00           H  
HETATM   81  H17 UNL     1       1.490  -6.616   1.635  1.00  0.00           H  
HETATM   82  H18 UNL     1       0.870  -6.583  -0.097  1.00  0.00           H  
HETATM   83  H19 UNL     1       3.700  -6.067   0.895  1.00  0.00           H  
HETATM   84  H20 UNL     1       3.076  -7.367  -0.117  1.00  0.00           H  
HETATM   85  H21 UNL     1       2.845  -6.187  -2.018  1.00  0.00           H  
HETATM   86  H22 UNL     1       4.280  -5.432  -1.294  1.00  0.00           H  
HETATM   87  H23 UNL     1       1.566  -4.345  -1.789  1.00  0.00           H  
HETATM   88  H24 UNL     1       3.171  -3.464  -1.628  1.00  0.00           H  
HETATM   89  H25 UNL     1       3.228  -4.102   0.767  1.00  0.00           H  
HETATM   90  H26 UNL     1       3.081  -0.463  -1.988  1.00  0.00           H  
HETATM   91  H27 UNL     1       4.179  -0.113   0.778  1.00  0.00           H  
HETATM   92  H28 UNL     1       5.415   0.782  -1.875  1.00  0.00           H  
HETATM   93  H29 UNL     1       4.408   1.813  -0.702  1.00  0.00           H  
HETATM   94  H30 UNL     1       5.925   1.084  -0.197  1.00  0.00           H  
HETATM   95  H31 UNL     1       4.709  -2.442  -0.114  1.00  0.00           H  
HETATM   96  H32 UNL     1       5.339  -1.661  -1.568  1.00  0.00           H  
HETATM   97  H33 UNL     1       7.064  -0.548  -0.536  1.00  0.00           H  
HETATM   98  H34 UNL     1       5.627  -0.739   2.042  1.00  0.00           H  
HETATM   99  H35 UNL     1       7.216  -0.050   1.708  1.00  0.00           H  
HETATM  100  H36 UNL     1       6.767  -3.005   2.396  1.00  0.00           H  
HETATM  101  H37 UNL     1       7.158  -1.661   3.482  1.00  0.00           H  
HETATM  102  H38 UNL     1       9.129  -3.030   2.498  1.00  0.00           H  
HETATM  103  H39 UNL     1       9.152  -0.750   3.342  1.00  0.00           H  
HETATM  104  H40 UNL     1       9.085  -1.274   0.099  1.00  0.00           H  
HETATM  105  H41 UNL     1       9.537  -4.049   0.730  1.00  0.00           H  
HETATM  106  H42 UNL     1       6.944  -3.445   0.419  1.00  0.00           H  
HETATM  107  H43 UNL     1       7.537  -2.772  -1.158  1.00  0.00           H  
HETATM  108  H44 UNL     1       2.448   1.296   0.328  1.00  0.00           H  
HETATM  109  H45 UNL     1       1.076   0.507  -0.447  1.00  0.00           H  
HETATM  110  H46 UNL     1       1.637   3.596  -2.523  1.00  0.00           H  
HETATM  111  H47 UNL     1      -0.227   1.447  -1.672  1.00  0.00           H  
HETATM  112  H48 UNL     1      -0.641   2.879  -2.593  1.00  0.00           H  
HETATM  113  H49 UNL     1      -0.557   2.895  -0.732  1.00  0.00           H  
HETATM  114  H50 UNL     1       2.705   3.278   0.130  1.00  0.00           H  
HETATM  115  H51 UNL     1       0.557   5.483   2.126  1.00  0.00           H  
HETATM  116  H52 UNL     1       0.523   3.643   2.131  1.00  0.00           H  
HETATM  117  H53 UNL     1       2.037   4.537   2.036  1.00  0.00           H  
HETATM  118  H54 UNL     1       1.033   6.471  -0.549  1.00  0.00           H  
HETATM  119  H55 UNL     1       0.106   6.143  -2.470  1.00  0.00           H  
HETATM  120  H56 UNL     1      -1.384   6.715  -0.884  1.00  0.00           H  
HETATM  121  H57 UNL     1      -0.546   8.705  -0.259  1.00  0.00           H  
HETATM  122  H58 UNL     1      -1.034   9.012   1.493  1.00  0.00           H  
HETATM  123  H59 UNL     1      -2.174   8.330   0.324  1.00  0.00           H  
HETATM  124  H60 UNL     1      -2.718   3.864  -1.009  1.00  0.00           H  
HETATM  125  H61 UNL     1      -3.404   6.840  -1.092  1.00  0.00           H  
HETATM  126  H62 UNL     1      -4.228   5.615  -2.049  1.00  0.00           H  
HETATM  127  H63 UNL     1      -2.490   5.803  -2.329  1.00  0.00           H  
HETATM  128  H64 UNL     1      -4.124   4.710   1.340  1.00  0.00           H  
HETATM  129  H65 UNL     1      -5.046   5.472   0.028  1.00  0.00           H  
HETATM  130  H66 UNL     1      -4.315   2.530   0.432  1.00  0.00           H  
HETATM  131  H67 UNL     1      -4.359   3.222  -1.964  1.00  0.00           H  
HETATM  132  H68 UNL     1      -5.458   1.926  -1.520  1.00  0.00           H  
HETATM  133  H69 UNL     1      -6.065   3.638  -1.830  1.00  0.00           H  
HETATM  134  H70 UNL     1      -6.189   3.308   1.969  1.00  0.00           H  
HETATM  135  H71 UNL     1      -8.227   3.786   0.619  1.00  0.00           H  
HETATM  136  H72 UNL     1      -8.010   2.164  -1.592  1.00  0.00           H  
HETATM  137  H73 UNL     1      -8.249  -0.049  -0.921  1.00  0.00           H  
HETATM  138  H74 UNL     1      -7.833  -0.357   1.756  1.00  0.00           H  
HETATM  139  H75 UNL     1      -4.703   1.254   2.390  1.00  0.00           H  
HETATM  140  H76 UNL     1      -6.073   0.393   3.293  1.00  0.00           H  
HETATM  141  H77 UNL     1      -4.593  -0.455   2.833  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3
CONECT    3    4   63   68
CONECT    4    5   69   70
CONECT    5    6   12   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   10   76
CONECT    9   77   78   79
CONECT   10   11   12   13
CONECT   11   80
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   17   18   22
CONECT   18   19   81   82
CONECT   19   20   83   84
CONECT   20   21   85   86
CONECT   21   22   87   88
CONECT   22   23   89
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   38   90
CONECT   27   28   29   91
CONECT   28   92   93   94
CONECT   29   30   95   96
CONECT   30   31   37   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34   35  102
CONECT   34  103
CONECT   35   36   37  104
CONECT   36  105
CONECT   37  106  107
CONECT   38   39  108  109
CONECT   39   40   40   41
CONECT   41   42   43  110
CONECT   42  111  112  113
CONECT   43   44   44  114
CONECT   44   45   46
CONECT   45  115  116  117
CONECT   46   47   48  118
CONECT   47  119
CONECT   48   49   51  120
CONECT   49   50
CONECT   50  121  122  123
CONECT   51   52   52   53
CONECT   53   54   55  124
CONECT   54  125  126  127
CONECT   55   56  128  129
CONECT   56   57   58  130
CONECT   57  131  132  133
CONECT   58   59   59  134
CONECT   59   60  135
CONECT   60   61   61  136
CONECT   61   62  137
CONECT   62   63   63  138
CONECT   63   64
CONECT   64  139  140  141
END
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SMILES for HMDB0061048 (41-O-demethylrapamycin)

[H][C@@]12CC[C@@H](C)C(O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CC(=O)[C@@H](C)\C=C(C)/[C@@H](O)[C@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C\C=C(C)/[C@H](C2)OC)[C@H](C)C[C@H]1CC[C@H](O)[C@@H](O)C1
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INCHI for HMDB0061048 (41-O-demethylrapamycin)

InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)42(61-8)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-43(32(4)25-36-19-21-39(52)41(54)26-36)28-40(53)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,41-43,45-46,52,54,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10-,15-11-,30-16-,34-24-/t29-,31+,32-,33-,35-,36-,37+,38+,39+,41+,42+,43+,45-,46-,50?/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC50H77NO13
Average Molecular Weight900.1453
Monoisotopic Molecular Weight899.539491555
IUPAC Name(9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-[(2R)-1-[(1R,3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-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
Traditional Name(9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-[(2R)-1-[(1R,3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-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
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC[C@@H](C)C(O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CC(=O)[C@@H](C)\C=C(C)/[C@@H](O)[C@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C\C=C(C)/[C@H](C2)OC)[C@H](C)C[C@H]1CC[C@H](O)[C@@H](O)C1
InChI Identifier
InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)42(61-8)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-43(32(4)25-36-19-21-39(52)41(54)26-36)28-40(53)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,41-43,45-46,52,54,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10-,15-11-,30-16-,34-24-/t29-,31+,32-,33-,35-,36-,37+,38+,39+,41+,42+,43+,45-,46-,50?/m1/s1
InChI KeyRGRYVHKBWYXMGM-XMALXIMISA-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolide lactams
Sub ClassNot Available
Direct ParentMacrolide 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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0044 g/LALOGPS
logP4.18ALOGPS
logP6.81ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area206.43 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity245.91 m³·mol⁻¹ChemAxon
Polarizability97.71 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-329.8730932474
DeepCCS[M+Na]+303.66630932474
AllCCS[M+H]+297.132859911
AllCCS[M+H-H2O]+296.432859911
AllCCS[M+NH4]+297.832859911
AllCCS[M+Na]+298.032859911
AllCCS[M-H]-270.332859911
AllCCS[M+Na-2H]-278.032859911
AllCCS[M+HCOO]-286.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 10V, Positive-QTOFsplash10-0ue9-0000000095-8b9dc0a2f72068b4a8ad2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 20V, Positive-QTOFsplash10-03e9-1300000291-e5384dd20e45e019a64f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 40V, Positive-QTOFsplash10-06s9-8200000290-db56f110a6372033fa3f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 10V, Negative-QTOFsplash10-0002-0000000090-e1a142d6201df02163e82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 20V, Negative-QTOFsplash10-001j-0000000090-eca78f9bd5f00b166ca12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 40V, Negative-QTOFsplash10-0kcr-0000000090-34ef6dd7af3775da36912017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 10V, Negative-QTOFsplash10-0002-0000000090-f1cf4af297201973d3ee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 20V, Negative-QTOFsplash10-0002-0000000290-00dbb432951011dba93e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 40V, Negative-QTOFsplash10-0k9f-0800000940-2cf8e17056ccb1a1e55e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 10V, Positive-QTOFsplash10-0udi-0000000091-cbb19f34784f38d1e8f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 20V, Positive-QTOFsplash10-0udi-0100000091-fbaffeaaae7c528b96552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 41-O-demethylrapamycin 40V, Positive-QTOFsplash10-07ml-4000000920-5956e2d7facb50a7af852021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770013
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available