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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:45 UTC

HMDB ID

HMDB0014819

Secondary Accession Numbers

HMDB14819

Metabolite Identification

Common Name

Amphotericin B

Description

Amphotericin B shows a high order of in vitro activity against many species of fungi. Histoplasma capsulatum, Coccidioides immitis, Candida species, Blastomyces dermatitidis, Rhodotorula, Cryptococcus neoformans, Sporothrix schenckii, Mucor mucedo, and Aspergillus fumigatus are all inhibited by concentrations of amphotericin B ranging from 0.03 to 1.0 mcg/mL in vitro. While Candida albicans is generally quite susceptible to amphotericin B, non-albicans species may be less susceptible. Pseudallescheria boydii and Fusarium sp. are often resistant to amphotericin B. The antibiotic is without effect on bacteria, rickettsiae, and viruses.

Structure

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

 
  Mrv0541 02231214552D          
 
 66 68  0  0  1  0            999 V2000
   17.5303   -9.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2484   -8.7918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8096   -8.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5303  -10.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2484   -7.9682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9655   -9.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8096   -7.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8165  -10.4458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5303   -7.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9620   -7.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9655  -10.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6793   -8.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0992   -7.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8061   -7.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8199  -11.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1061  -10.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853   -7.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1061  -11.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3922  -10.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6675   -7.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853   -8.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1096  -12.5210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3922  -11.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6784  -10.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9537   -7.9751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3958  -12.9346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8276  -12.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6784  -11.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9606  -10.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2399   -7.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9571   -8.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6784  -12.5210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3958  -13.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9571  -11.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2467  -10.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -7.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2399   -6.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5364  -10.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8115   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8226  -10.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0976   -7.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1046  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3838   -7.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0976   -8.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907  -10.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700   -7.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6769  -10.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9555   -7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6735   -8.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9666  -10.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417   -7.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8176  -10.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   -8.8235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0962   -7.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962  -10.0640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0962   -9.2371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5314   -9.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872  -10.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -8.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2392   -9.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  8 15  1  1  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  1  0  0  0
 26 32  1  0  0  0  0
 26 33  1  1  0  0  0
 28 34  1  1  0  0  0
 29 35  1  0  0  0  0
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 30 37  1  1  0  0  0
 32 38  1  6  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
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 59 62  1  0  0  0  0
 59 63  1  6  0  0  0
 61 64  1  6  0  0  0
 62 65  1  1  0  0  0
  7  9  1  0  0  0  0
 28 32  1  0  0  0  0
 61 62  1  0  0  0  0
  1 66  1  1  0  0  0
M  END

HMDB0014819
     RDKit          3D
Amphotericin B
138140  0  0  0  0  0  0  0  0999 V2000
    5.7635   -2.1544   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -0.8597   -1.4128 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4804   -0.8543   -0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358   -1.5872    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -2.2671    1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721   -1.6058    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573   -2.9152    2.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6353   -4.0059    1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -3.0867    2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -3.1718    1.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2336   -1.9406    1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -4.2718    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -3.8686    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -4.3784    0.0499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7092   -5.6361    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -3.4278   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5597   -2.1549   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -3.8660   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -2.6363   -0.1720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1490   -2.5561    1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.7768   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.7217   -1.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7409   -1.9673   -2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -1.9421   -3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -0.8338   -3.4302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3002   -1.0595   -2.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.5230   -3.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0105    1.4790   -4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    1.9807   -4.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    1.8877   -4.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    0.4316   -2.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0531    1.7814   -2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    2.1763   -1.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5252    1.4380    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    1.0670    0.6100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8797    1.7863    1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0955    1.5336    2.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0960    2.3247    3.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648    0.0864    2.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5221   -0.1252    3.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0352   -0.8341    1.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7711   -2.1599    2.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013   -0.4003    0.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3785    3.6321   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    4.1616    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1812    2.9053    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    3.0725    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    4.2177   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    5.3477    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841    5.2291    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    4.1023    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    3.1842    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4692   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    4.3755   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    4.6289   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367    3.7495   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    2.2664   -0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8989    1.7649    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5417   -0.7720 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0573    1.1970    0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    0.2583   -1.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9785    0.4757   -2.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.4254   -1.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -2.9617   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.4362   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -2.0142   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837   -0.7306   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421   -1.2905    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -0.8285    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -2.9196    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -4.8175    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -2.1896    3.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -3.9661    3.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -3.4074    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -1.6910    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -4.4731    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.2115    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -2.7604    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.2380    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.4130   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -6.1532   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -3.3986   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.5901   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -4.4821   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -4.5191    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.7124   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -3.3791    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -2.8266   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

 
  Mrv0541 02231214552D          
 
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M  END
> <DATABASE_ID>
HMDB0014819

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

> <INCHI_KEY>
APKFDSVGJQXUKY-INPOYWNPSA-N

> <FORMULA>
C47H73NO17

> <MOLECULAR_WEIGHT>
924.079

> <EXACT_MASS>
923.487849915

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
99.44733295400422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-2.3001616917873178

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.826572360496307

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.579739281930252

> <JCHEM_PKA_STRONGEST_BASIC>
9.113099822252716

> <JCHEM_POLAR_SURFACE_AREA>
319.61

> <JCHEM_REFRACTIVITY>
244.6705000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amphotericin B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014819
     RDKit          3D
Amphotericin B
138140  0  0  0  0  0  0  0  0999 V2000
    5.7635   -2.1544   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -0.8597   -1.4128 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4804   -0.8543   -0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358   -1.5872    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -2.2671    1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721   -1.6058    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573   -2.9152    2.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6353   -4.0059    1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -3.0867    2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -3.1718    1.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2336   -1.9406    1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -4.2718    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -3.8686    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -4.3784    0.0499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7092   -5.6361    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -3.4278   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5597   -2.1549   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -3.8660   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -2.6363   -0.1720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1490   -2.5561    1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.7768   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.7217   -1.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7409   -1.9673   -2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -1.9421   -3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -0.8338   -3.4302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3002   -1.0595   -2.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.5230   -3.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0105    1.4790   -4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    1.9807   -4.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    1.8877   -4.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    0.4316   -2.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0531    1.7814   -2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    2.1763   -1.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5252    1.4380    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    1.0670    0.6100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8797    1.7863    1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0955    1.5336    2.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0960    2.3247    3.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648    0.0864    2.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5221   -0.1252    3.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0352   -0.8341    1.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7711   -2.1599    2.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013   -0.4003    0.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6871   -0.8635    1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    3.6321   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    4.1616    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    3.6516    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    2.9053    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    3.0725    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    4.2177   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    5.3477    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841    5.2291    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    4.1023    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    3.1842    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4692   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    4.3755   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    4.6289   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367    3.7495   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    2.2664   -0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8989    1.7649    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5417   -0.7720 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0573    1.1970    0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    0.2583   -1.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9785    0.4757   -2.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.4254   -1.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -2.9617   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.4362   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -2.0142   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837   -0.7306   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421   -1.2905    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -0.8285    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -2.9196    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -4.8175    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -2.1896    3.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -3.9661    3.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -3.4074    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -1.6910    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -4.4731    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.2115    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -2.7604    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.2380    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.4130   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -6.1532   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -3.3986   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.5901   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -4.4821   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -4.5191    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.7124   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -3.3791    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -2.8266   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -3.7587   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -2.6433   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -2.8576   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -2.2244   -4.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8363   -4.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -0.2020   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    0.9050   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    1.2981   -4.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -0.1169   -3.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    2.0218   -3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    2.5145   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8240    2.2265   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6178    1.3926    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083    1.8919    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    1.7077    4.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049    3.2656    3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957    2.4942    4.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -0.1584    3.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0880    0.6844    3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358   -0.8839    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4391   -2.1617    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5779   -2.8003    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -0.9221   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -1.7950    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    4.2485   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8368    2.1519   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    4.3501   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5196    6.0589    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    3.9812    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    2.1262    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    2.8698   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    4.9977   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    5.6837   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    4.0365    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7281    1.5244   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      32.723 -17.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.064 -16.411   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      31.378 -16.418   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      32.723 -18.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.064 -14.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.402 -17.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.378 -14.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.391 -19.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.723 -14.102   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      35.396 -14.096   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      35.402 -18.727   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      36.735 -16.411   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      30.052 -14.109   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      31.371 -13.330   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      31.397 -21.043   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      30.065 -18.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.719 -14.880   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.065 -21.821   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.732 -19.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.379 -14.115   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      28.719 -16.424   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      30.071 -23.373   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      28.732 -21.049   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      27.400 -18.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.047 -14.887   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.739 -24.145   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      31.412 -24.130   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      27.400 -21.821   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.060 -19.526   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.714 -14.122   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      26.053 -16.431   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      27.400 -23.373   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      28.739 -25.688   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      26.053 -21.063   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.727 -18.760   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.388 -14.901   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      24.714 -12.577   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      26.060 -24.151   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      23.401 -19.532   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.048 -14.136   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.069 -18.767   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.716 -14.908   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.729 -19.539   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.383 -14.142   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.716 -16.451   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      19.396 -18.773   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.051 -14.914   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.064 -19.545   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.717 -14.148   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.057 -16.458   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.738 -18.780   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.385 -14.920   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.391 -19.552   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.052 -14.155   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      15.385 -16.464   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      14.059 -18.786   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.720 -14.927   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.726 -19.558   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.720 -16.471   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.380 -14.155   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.380 -18.786   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.380 -17.243   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.059 -17.243   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.056 -19.558   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      10.056 -16.471   0.000  0.00  0.00           O+0
HETATM   66  H   UNK     0      34.047 -17.957   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   66                                             
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2   11   12                                                  
CONECT    7    3   13   14    9                                             
CONECT    8    4   15   16                                                  
CONECT    9    5    7                                                       
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    7   17                                                       
CONECT   14    7                                                            
CONECT   15    8   18                                                       
CONECT   16    8   19                                                       
CONECT   17   13   20   21                                                  
CONECT   18   15   22   23                                                  
CONECT   19   16   24                                                       
CONECT   20   17   25                                                       
CONECT   21   17                                                            
CONECT   22   18   26   27                                                  
CONECT   23   18   28                                                       
CONECT   24   19   29                                                       
CONECT   25   20   30   31                                                  
CONECT   26   22   32   33                                                  
CONECT   27   22                                                            
CONECT   28   23   34   32                                                  
CONECT   29   24   35                                                       
CONECT   30   25   36   37                                                  
CONECT   31   25                                                            
CONECT   32   26   38   28                                                  
CONECT   33   26                                                            
CONECT   34   28                                                            
CONECT   35   29   39                                                       
CONECT   36   30   40                                                       
CONECT   37   30                                                            
CONECT   38   32                                                            
CONECT   39   35   41                                                       
CONECT   40   36   42                                                       
CONECT   41   39   43                                                       
CONECT   42   40   44   45                                                  
CONECT   43   41   46                                                       
CONECT   44   42   47                                                       
CONECT   45   42                                                            
CONECT   46   43   48                                                       
CONECT   47   44   49   50                                                  
CONECT   48   46   51                                                       
CONECT   49   47   52                                                       
CONECT   50   47                                                            
CONECT   51   48   53                                                       
CONECT   52   49   54   55                                                  
CONECT   53   51   56                                                       
CONECT   54   52   57                                                       
CONECT   55   52                                                            
CONECT   56   53   58                                                       
CONECT   57   54   59   60                                                  
CONECT   58   56   61                                                       
CONECT   59   57   62   63                                                  
CONECT   60   57                                                            
CONECT   61   58   64   62                                                  
CONECT   62   59   65   61                                                  
CONECT   63   59                                                            
CONECT   64   61                                                            
CONECT   65   62                                                            
CONECT   66    1                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

COMPND    HMDB0014819
HETATM    1  C1  UNL     1       5.764  -2.154  -1.521  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.517  -0.860  -1.413  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.480  -0.854  -0.404  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.536  -1.587   0.738  1.00  0.00           C  
HETATM    5  O2  UNL     1       8.534  -2.267   1.076  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.372  -1.606   1.654  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.257  -2.915   2.406  1.00  0.00           C  
HETATM    8  O3  UNL     1       6.635  -4.006   1.628  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.876  -3.087   2.982  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.885  -3.172   1.824  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.234  -1.941   1.688  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.872  -4.272   2.031  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.528  -3.869   1.448  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.329  -4.378   0.050  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.709  -5.636   0.096  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.416  -3.428  -0.683  1.00  0.00           C  
HETATM   17  O6  UNL     1       0.560  -2.155  -0.135  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.014  -3.866  -0.451  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.878  -2.636  -0.172  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.149  -2.556   1.197  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.173  -2.777  -0.901  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.423  -1.722  -1.949  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.741  -1.967  -2.413  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.535  -1.942  -3.131  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.590  -0.834  -3.430  1.00  0.00           C  
HETATM   26  O9  UNL     1      -0.300  -1.059  -2.901  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.117   0.523  -3.108  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.011   1.479  -4.210  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.019   1.981  -4.744  1.00  0.00           O  
HETATM   30  O11 UNL     1      -0.772   1.888  -4.733  1.00  0.00           O  
HETATM   31  C20 UNL     1      -3.533   0.432  -2.521  1.00  0.00           C  
HETATM   32  C21 UNL     1      -4.053   1.781  -2.307  1.00  0.00           C  
HETATM   33  C22 UNL     1      -4.700   2.176  -1.053  1.00  0.00           C  
HETATM   34  O12 UNL     1      -4.525   1.438   0.077  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.757   1.067   0.610  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.880   1.786   1.809  1.00  0.00           O  
HETATM   37  C24 UNL     1      -7.096   1.534   2.434  1.00  0.00           C  
HETATM   38  C25 UNL     1      -7.096   2.325   3.731  1.00  0.00           C  
HETATM   39  C26 UNL     1      -7.265   0.086   2.783  1.00  0.00           C  
HETATM   40  O14 UNL     1      -8.522  -0.125   3.310  1.00  0.00           O  
HETATM   41  C27 UNL     1      -7.035  -0.834   1.601  1.00  0.00           C  
HETATM   42  N1  UNL     1      -6.771  -2.160   2.128  1.00  0.00           N  
HETATM   43  C28 UNL     1      -5.801  -0.400   0.828  1.00  0.00           C  
HETATM   44  O15 UNL     1      -4.687  -0.864   1.539  1.00  0.00           O  
HETATM   45  C29 UNL     1      -4.379   3.632  -0.812  1.00  0.00           C  
HETATM   46  C30 UNL     1      -4.117   4.162   0.345  1.00  0.00           C  
HETATM   47  C31 UNL     1      -3.261   3.652   1.389  1.00  0.00           C  
HETATM   48  C32 UNL     1      -2.181   2.905   1.211  1.00  0.00           C  
HETATM   49  C33 UNL     1      -1.243   3.073   0.135  1.00  0.00           C  
HETATM   50  C34 UNL     1      -0.820   4.218  -0.372  1.00  0.00           C  
HETATM   51  C35 UNL     1      -0.344   5.348   0.424  1.00  0.00           C  
HETATM   52  C36 UNL     1       0.484   5.229   1.447  1.00  0.00           C  
HETATM   53  C37 UNL     1       1.339   4.102   1.690  1.00  0.00           C  
HETATM   54  C38 UNL     1       1.674   3.184   0.794  1.00  0.00           C  
HETATM   55  C39 UNL     1       2.048   3.469  -0.585  1.00  0.00           C  
HETATM   56  C40 UNL     1       2.919   4.376  -0.975  1.00  0.00           C  
HETATM   57  C41 UNL     1       4.218   4.629  -0.400  1.00  0.00           C  
HETATM   58  C42 UNL     1       5.137   3.750  -0.101  1.00  0.00           C  
HETATM   59  C43 UNL     1       4.919   2.266  -0.090  1.00  0.00           C  
HETATM   60  C44 UNL     1       4.899   1.765   1.351  1.00  0.00           C  
HETATM   61  C45 UNL     1       6.075   1.542  -0.772  1.00  0.00           C  
HETATM   62  O16 UNL     1       7.057   1.197   0.154  1.00  0.00           O  
HETATM   63  C46 UNL     1       5.530   0.258  -1.354  1.00  0.00           C  
HETATM   64  C47 UNL     1       4.978   0.476  -2.754  1.00  0.00           C  
HETATM   65  O17 UNL     1      -3.440  -0.425  -1.458  1.00  0.00           O  
HETATM   66  H1  UNL     1       6.325  -2.962  -1.004  1.00  0.00           H  
HETATM   67  H2  UNL     1       5.638  -2.436  -2.586  1.00  0.00           H  
HETATM   68  H3  UNL     1       4.765  -2.014  -1.045  1.00  0.00           H  
HETATM   69  H4  UNL     1       7.084  -0.731  -2.382  1.00  0.00           H  
HETATM   70  H5  UNL     1       5.442  -1.290   1.185  1.00  0.00           H  
HETATM   71  H6  UNL     1       6.599  -0.829   2.442  1.00  0.00           H  
HETATM   72  H7  UNL     1       6.962  -2.920   3.288  1.00  0.00           H  
HETATM   73  H8  UNL     1       6.434  -4.817   2.139  1.00  0.00           H  
HETATM   74  H9  UNL     1       4.664  -2.190   3.604  1.00  0.00           H  
HETATM   75  H10 UNL     1       4.836  -3.966   3.623  1.00  0.00           H  
HETATM   76  H11 UNL     1       4.425  -3.407   0.877  1.00  0.00           H  
HETATM   77  H12 UNL     1       3.119  -1.691   0.751  1.00  0.00           H  
HETATM   78  H13 UNL     1       2.720  -4.473   3.126  1.00  0.00           H  
HETATM   79  H14 UNL     1       3.176  -5.211   1.536  1.00  0.00           H  
HETATM   80  H15 UNL     1       1.515  -2.760   1.418  1.00  0.00           H  
HETATM   81  H16 UNL     1       0.696  -4.238   2.080  1.00  0.00           H  
HETATM   82  H17 UNL     1       2.284  -4.413  -0.520  1.00  0.00           H  
HETATM   83  H18 UNL     1       0.859  -6.153  -0.747  1.00  0.00           H  
HETATM   84  H19 UNL     1       0.654  -3.399  -1.767  1.00  0.00           H  
HETATM   85  H20 UNL     1       1.170  -1.590  -0.641  1.00  0.00           H  
HETATM   86  H21 UNL     1      -1.425  -4.482  -1.268  1.00  0.00           H  
HETATM   87  H22 UNL     1      -1.073  -4.519   0.461  1.00  0.00           H  
HETATM   88  H23 UNL     1      -1.370  -1.712  -0.468  1.00  0.00           H  
HETATM   89  H24 UNL     1      -2.623  -3.379   1.483  1.00  0.00           H  
HETATM   90  H25 UNL     1      -4.068  -2.827  -0.243  1.00  0.00           H  
HETATM   91  H26 UNL     1      -3.198  -3.759  -1.469  1.00  0.00           H  
HETATM   92  H27 UNL     1      -4.713  -2.643  -3.128  1.00  0.00           H  
HETATM   93  H28 UNL     1      -1.898  -2.858  -2.951  1.00  0.00           H  
HETATM   94  H29 UNL     1      -3.100  -2.224  -4.069  1.00  0.00           H  
HETATM   95  H30 UNL     1      -1.408  -0.836  -4.549  1.00  0.00           H  
HETATM   96  H31 UNL     1       0.049  -0.202  -2.549  1.00  0.00           H  
HETATM   97  H32 UNL     1      -1.494   0.905  -2.246  1.00  0.00           H  
HETATM   98  H33 UNL     1       0.041   1.298  -4.743  1.00  0.00           H  
HETATM   99  H34 UNL     1      -4.105  -0.117  -3.339  1.00  0.00           H  
HETATM  100  H35 UNL     1      -4.730   2.022  -3.201  1.00  0.00           H  
HETATM  101  H36 UNL     1      -3.200   2.515  -2.487  1.00  0.00           H  
HETATM  102  H37 UNL     1      -5.824   2.226  -1.249  1.00  0.00           H  
HETATM  103  H38 UNL     1      -6.618   1.393   0.002  1.00  0.00           H  
HETATM  104  H39 UNL     1      -7.908   1.892   1.750  1.00  0.00           H  
HETATM  105  H40 UNL     1      -6.537   1.708   4.494  1.00  0.00           H  
HETATM  106  H41 UNL     1      -6.505   3.266   3.626  1.00  0.00           H  
HETATM  107  H42 UNL     1      -8.096   2.494   4.130  1.00  0.00           H  
HETATM  108  H43 UNL     1      -6.457  -0.158   3.527  1.00  0.00           H  
HETATM  109  H44 UNL     1      -9.088   0.684   3.335  1.00  0.00           H  
HETATM  110  H45 UNL     1      -7.936  -0.884   0.966  1.00  0.00           H  
HETATM  111  H46 UNL     1      -6.439  -2.162   3.104  1.00  0.00           H  
HETATM  112  H47 UNL     1      -7.578  -2.800   2.063  1.00  0.00           H  
HETATM  113  H48 UNL     1      -5.816  -0.922  -0.140  1.00  0.00           H  
HETATM  114  H49 UNL     1      -4.876  -1.795   1.785  1.00  0.00           H  
HETATM  115  H50 UNL     1      -4.377   4.249  -1.700  1.00  0.00           H  
HETATM  116  H51 UNL     1      -4.609   5.126   0.563  1.00  0.00           H  
HETATM  117  H52 UNL     1      -3.516   3.897   2.433  1.00  0.00           H  
HETATM  118  H53 UNL     1      -1.950   2.087   1.917  1.00  0.00           H  
HETATM  119  H54 UNL     1      -0.837   2.152  -0.312  1.00  0.00           H  
HETATM  120  H55 UNL     1      -0.818   4.350  -1.470  1.00  0.00           H  
HETATM  121  H56 UNL     1      -0.716   6.340   0.128  1.00  0.00           H  
HETATM  122  H57 UNL     1       0.520   6.059   2.166  1.00  0.00           H  
HETATM  123  H58 UNL     1       1.753   3.981   2.697  1.00  0.00           H  
HETATM  124  H59 UNL     1       1.670   2.126   1.115  1.00  0.00           H  
HETATM  125  H60 UNL     1       1.555   2.870  -1.371  1.00  0.00           H  
HETATM  126  H61 UNL     1       2.605   4.998  -1.835  1.00  0.00           H  
HETATM  127  H62 UNL     1       4.465   5.684  -0.189  1.00  0.00           H  
HETATM  128  H63 UNL     1       6.168   4.037   0.172  1.00  0.00           H  
HETATM  129  H64 UNL     1       4.021   2.008  -0.644  1.00  0.00           H  
HETATM  130  H65 UNL     1       4.458   2.586   1.961  1.00  0.00           H  
HETATM  131  H66 UNL     1       4.177   0.929   1.391  1.00  0.00           H  
HETATM  132  H67 UNL     1       5.909   1.489   1.671  1.00  0.00           H  
HETATM  133  H68 UNL     1       6.562   2.176  -1.540  1.00  0.00           H  
HETATM  134  H69 UNL     1       7.966   1.420  -0.156  1.00  0.00           H  
HETATM  135  H70 UNL     1       4.660  -0.055  -0.716  1.00  0.00           H  
HETATM  136  H71 UNL     1       4.020  -0.108  -2.875  1.00  0.00           H  
HETATM  137  H72 UNL     1       5.664   0.072  -3.538  1.00  0.00           H  
HETATM  138  H73 UNL     1       4.728   1.524  -2.946  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   63   69
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   70   71
CONECT    7    8    9   72
CONECT    8   73
CONECT    9   10   74   75
CONECT   10   11   12   76
CONECT   11   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   16   82
CONECT   15   83
CONECT   16   17   18   84
CONECT   17   85
CONECT   18   19   86   87
CONECT   19   20   21   88
CONECT   20   89
CONECT   21   22   90   91
CONECT   22   23   24   65
CONECT   23   92
CONECT   24   25   93   94
CONECT   25   26   27   95
CONECT   26   96
CONECT   27   28   31   97
CONECT   28   29   29   30
CONECT   30   98
CONECT   31   32   65   99
CONECT   32   33  100  101
CONECT   33   34   45  102
CONECT   34   35
CONECT   35   36   43  103
CONECT   36   37
CONECT   37   38   39  104
CONECT   38  105  106  107
CONECT   39   40   41  108
CONECT   40  109
CONECT   41   42   43  110
CONECT   42  111  112
CONECT   43   44  113
CONECT   44  114
CONECT   45   46   46  115
CONECT   46   47  116
CONECT   47   48   48  117
CONECT   48   49  118
CONECT   49   50   50  119
CONECT   50   51  120
CONECT   51   52   52  121
CONECT   52   53  122
CONECT   53   54   54  123
CONECT   54   55  124
CONECT   55   56   56  125
CONECT   56   57  126
CONECT   57   58   58  127
CONECT   58   59  128
CONECT   59   60   61  129
CONECT   60  130  131  132
CONECT   61   62   63  133
CONECT   62  134
CONECT   63   64  135
CONECT   64  136  137  138
END

HMDB0014819
     RDKit          3D
Amphotericin B
138140  0  0  0  0  0  0  0  0999 V2000
    5.7635   -2.1544   -1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -0.8597   -1.4128 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4804   -0.8543   -0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358   -1.5872    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -2.2671    1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721   -1.6058    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573   -2.9152    2.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6353   -4.0059    1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -3.0867    2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -3.1718    1.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2336   -1.9406    1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -4.2718    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -3.8686    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -4.3784    0.0499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7092   -5.6361    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -3.4278   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5597   -2.1549   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -3.8660   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -2.6363   -0.1720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1490   -2.5561    1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.7768   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.7217   -1.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7409   -1.9673   -2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -1.9421   -3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -0.8338   -3.4302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3002   -1.0595   -2.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.5230   -3.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0105    1.4790   -4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    1.9807   -4.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    1.8877   -4.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    0.4316   -2.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0531    1.7814   -2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    2.1763   -1.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5252    1.4380    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    1.0670    0.6100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8797    1.7863    1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0955    1.5336    2.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0960    2.3247    3.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648    0.0864    2.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5221   -0.1252    3.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0352   -0.8341    1.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7711   -2.1599    2.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013   -0.4003    0.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6871   -0.8635    1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    3.6321   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    4.1616    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    3.6516    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    2.9053    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    3.0725    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    4.2177   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    5.3477    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841    5.2291    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    4.1023    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    3.1842    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4692   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    4.3755   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    4.6289   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367    3.7495   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    2.2664   -0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8989    1.7649    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5417   -0.7720 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0573    1.1970    0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    0.2583   -1.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9785    0.4757   -2.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.4254   -1.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -2.9617   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.4362   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -2.0142   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837   -0.7306   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421   -1.2905    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -0.8285    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -2.9196    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -4.8175    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -2.1896    3.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -3.9661    3.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -3.4074    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -1.6910    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -4.4731    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.2115    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -2.7604    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.2380    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.4130   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -6.1532   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -3.3986   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.5901   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -4.4821   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -4.5191    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.7124   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -3.3791    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -2.8266   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -3.7587   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -2.6433   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -2.8576   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -2.2244   -4.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8363   -4.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -0.2020   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    0.9050   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    1.2981   -4.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -0.1169   -3.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    2.0218   -3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    2.5145   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8240    2.2265   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6178    1.3926    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083    1.8919    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    1.7077    4.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049    3.2656    3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957    2.4942    4.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -0.1584    3.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0880    0.6844    3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358   -0.8839    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4391   -2.1617    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5779   -2.8003    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -0.9221   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -1.7950    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    4.2485   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    5.1259    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    3.8970    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    2.0874    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    2.1519   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    4.3501   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    6.3400    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    6.0589    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    3.9812    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    2.1262    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    2.8698   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    4.9977   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    5.6837   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    4.0365    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    2.0085   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    2.5864    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    0.9286    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    1.4886    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617    2.1758   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    1.4203   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -0.0554   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203   -0.1085   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    0.0717   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    1.5244   -2.9462 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
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 64138  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Amfotericina b	ChEBI
AMPH-b	ChEBI
Amphotericine b	ChEBI
Amphotericinum b	ChEBI
Liposomal amphotericin b	ChEBI
Ambisome	Kegg
Amphotec	Kegg
Fungizone	Kegg
ABBR amb	Kegg
Amphortericin b	HMDB
Amphotericin	HMDB
Amphotericin b colloidal dispersion	HMDB
Amphocil	HMDB
Amphotericin b cholesterol dispersion	HMDB

Chemical Formula

C₄₇H₇₃NO₁₇

Average Molecular Weight

924.079

Monoisotopic Molecular Weight

923.487849915

IUPAC Name

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

Traditional Name

amphotericin B

CAS Registry Number

1397-89-3

SMILES

[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2

InChI Identifier

InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

InChI Key

APKFDSVGJQXUKY-INPOYWNPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Oxane
Hydroxy acid
Monosaccharide
1,2-aminoalcohol
Hemiacetal
Secondary alcohol
Lactone
Carboxylic acid ester
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

antibiotic antifungal drug (CHEBI:2682 )
macrolide antibiotic (CHEBI:2682 )
polyene antibiotic (CHEBI:2682 )
Plyenes (C06573 )
Polyenes (LMPK06000002 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170.0 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.082 g/L	Not Available
LogP	0.8	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.082 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	-2.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	319.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	244.67 m³·mol⁻¹	ChemAxon
Polarizability	99.45 Å³	ChemAxon
Number of Rings	3	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-2H]-	320.701	30932474
DeepCCS	[M+Na]+	294.476	30932474
AllCCS	[M+H]+	294.2	32859911
AllCCS	[M+H-H2O]+	293.7	32859911
AllCCS	[M+NH4]+	294.6	32859911
AllCCS	[M+Na]+	294.7	32859911
AllCCS	[M-H]-	302.7	32859911
AllCCS	[M+Na-2H]-	310.2	32859911
AllCCS	[M+HCOO]-	318.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 10V, Positive-QTOF	splash10-06ri-0000000796-90480bb4282372d2e23d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 20V, Positive-QTOF	splash10-03di-0010000921-7a026ba701840e9d6131	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 40V, Positive-QTOF	splash10-03di-1000011910-fcd7d84fa632c841e0fa	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 10V, Negative-QTOF	splash10-0nvr-2000000395-7e8ba184739a29a08068	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 20V, Negative-QTOF	splash10-0w4i-0000000590-98cdc0ebae4061d3dd5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 40V, Negative-QTOF	splash10-0a6r-2000002900-e34b699106d23f4b3f80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 10V, Positive-QTOF	splash10-000i-0200000295-9a2036bc42ef447ef000	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 20V, Positive-QTOF	splash10-03dr-0000000951-d669973c0c21fca2cca5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 40V, Positive-QTOF	splash10-03di-5100000910-7c9169995dc8f8defbb1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 10V, Negative-QTOF	splash10-0c09-0100000953-020a23f00647cc2925bb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 20V, Negative-QTOF	splash10-0bvm-1100000931-68da76df6c2ce1dc8cb4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amphotericin B 40V, Negative-QTOF	splash10-0a4i-2000000900-55b02a2337e0567174ad	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00681	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00681	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00681

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10237579

KEGG Compound ID

C06573

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amphotericin_B

METLIN ID

Not Available

PubChem Compound

5280965

PDB ID

Not Available

ChEBI ID

2682

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)

Download (PDF)

General References

Not Available

Showing metabocard for Amphotericin B (HMDB0014819)

MOL for HMDB0014819 (Amphotericin B)

3D MOL for HMDB0014819 (Amphotericin B)

3D SDF for HMDB0014819 (Amphotericin B)

3D-SDF for HMDB0014819 (Amphotericin B)

PDB for HMDB0014819 (Amphotericin B)

3D PDB for HMDB0014819 (Amphotericin B)

SMILES for HMDB0014819 (Amphotericin B)

INCHI for HMDB0014819 (Amphotericin B)

Structure for HMDB0014819 (Amphotericin B)

3D Structure for HMDB0014819 (Amphotericin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra