Hmdb loader

Showing metabocard for Amphotericin B (HMDB0014819)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:45 UTC
HMDB IDHMDB0014819
Secondary Accession Numbers
  • HMDB14819
Metabolite Identification
Common NameAmphotericin B
DescriptionAmphotericin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014819 (Amphotericin B)

 
  Mrv0541 02231214552D          
 
 66 68  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0014819 (Amphotericin B)

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
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    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
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    4.9785    0.4757   -2.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -6.4391   -2.1617    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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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   -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
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    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
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 64138  1  0
M  END
Download

3D SDF for HMDB0014819 (Amphotericin B)

 
  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
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   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
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   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
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   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
   13.9606  -12.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
    8.2451  -10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279   -7.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417   -8.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314  -10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   -7.9965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
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  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
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  8 16  1  0  0  0  0
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  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
> <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

$$$$
Download

3D-SDF for HMDB0014819 (Amphotericin B)

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
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   -9.0880    0.6844    3.3350 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
Download

PDB for HMDB0014819 (Amphotericin B)

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
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3D PDB for HMDB0014819 (Amphotericin B)

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
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SMILES for HMDB0014819 (Amphotericin B)

[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
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INCHI for HMDB0014819 (Amphotericin B)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Amfotericina bChEBI
AMPH-bChEBI
Amphotericine bChEBI
Amphotericinum bChEBI
Liposomal amphotericin bChEBI
AmbisomeKegg
AmphotecKegg
FungizoneKegg
ABBR ambKegg
Amphortericin bHMDB
AmphotericinHMDB
Amphotericin b colloidal dispersionHMDB
AmphocilHMDB
Amphotericin b cholesterol dispersionHMDB
Chemical FormulaC47H73NO17
Average Molecular Weight924.079
Monoisotopic Molecular Weight923.487849915
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 Nameamphotericin B
CAS Registry Number1397-89-3
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 KeyAPKFDSVGJQXUKY-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminoglycosides
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 FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point170.0 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.082 g/LNot Available
LogP0.8Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00681 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00681 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00681
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10237579
KEGG Compound IDC06573
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmphotericin_B
METLIN IDNot Available
PubChem Compound5280965
PDB IDNot Available
ChEBI ID2682
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