NP-MRD: Showing NP-Card for Brasilicardin C (NP0005528)

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Record Information

Version

2.0

Created at

2020-12-09 02:45:22 UTC

Updated at

2026-02-08 08:01:33 UTC

NP-MRD ID

NP0005528

Natural Product DOI

https://doi.org/10.57994/5698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Brasilicardin C

Provided By

NPAtlas

Description

Brasilicardin C is found in Nocardia. Brasilicardin C was first documented in 2004 (PMID: 15465331). Based on a literature review very few articles have been published on (2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-7-hydroxy-2,4b,8,8,10a-pentamethyl-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

 91 94  0  0  0  0            999 V2000
   -6.7580   -1.5517    2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.7171    1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899   -0.5423    0.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1994   -0.0980    0.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2764    0.1711    1.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8992   -0.9155    2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -1.1478    3.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -1.6311    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.4387    1.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2092   -0.1587    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0585    0.3789   -0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3483    0.2746   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.4369   -0.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3321    0.0295   -1.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5174   -0.3259   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.2790   -1.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4100   -2.3618   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -2.6476    0.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3944   -3.6845   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -1.4920    0.5041 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4725   -1.2043    1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165   -0.2210   -0.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    0.5754   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -0.5853   -1.5331 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3727   -1.3091   -2.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    1.4655   -1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0979    1.6840   -2.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    2.3695   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3937    3.0211    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    3.5583   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.7527   -0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8625    2.7068   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2048    2.0348    0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9638    0.8823    1.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3532    1.3144    2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079   -0.8262   -0.5729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7024   -1.9251   -1.2538 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3664    0.4060   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669    1.4750   -0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538    0.3975   -2.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9116   -2.4593    3.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5476   -0.7148    3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7114   -1.2460    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    0.2199    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -0.9883   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    0.6818   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    0.9176    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -2.1219    3.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -0.2781    3.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -1.2065    4.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -2.4456    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -2.3156    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.5917    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -0.4388   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.2188   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -0.3914   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.3131   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -0.2477    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.5146   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -0.5655   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -1.5384   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -3.1795    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -4.6604   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479   -3.3488   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -3.9065   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873   -1.7428    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532   -0.6340    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    0.3203    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.5224   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    0.3751   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156   -0.7833   -2.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    1.8188   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    1.0648   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    2.2520    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    3.3616    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    3.8218   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    4.3987   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    3.2929   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    3.9495   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.5634    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    3.5561    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    3.1936   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    2.7994    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.6559   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    1.3397    3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    0.6446    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    2.4072    2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3457   -1.0872   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3406   -2.7665   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -1.6701   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653    0.7828   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 34  5  1  0  0  0  0
 34 10  1  0  0  0  0
 31 11  1  0  0  0  0
 24 16  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  1  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  6  0  0  0
 12 55  1  0  0  0  0
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 13 58  1  0  0  0  0
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 18 62  1  1  0  0  0
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 25 71  1  0  0  0  0
 26 72  1  6  0  0  0
 27 73  1  0  0  0  0
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 33 84  1  0  0  0  0
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 36 88  1  1  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 40 91  1  0  0  0  0
M  END

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
   -6.7580   -1.5517    2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.7171    1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899   -0.5423    0.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1994   -0.0980    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.1711    1.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8992   -0.9155    2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -1.1478    3.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -1.6311    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.4387    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.1587    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0585    0.3789   -0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3483    0.2746   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.4369   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    0.0295   -1.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5174   -0.3259   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.2790   -1.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4100   -2.3618   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -2.6476    0.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3944   -3.6845   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -1.4920    0.5041 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4725   -1.2043    1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165   -0.2210   -0.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    0.5754   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -0.5853   -1.5331 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3727   -1.3091   -2.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    1.4655   -1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0979    1.6840   -2.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    2.3695   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3937    3.0211    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2977    1.7527   -0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3532    1.3144    2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079   -0.8262   -0.5729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7024   -1.9251   -1.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664    0.4060   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669    1.4750   -0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538    0.3975   -2.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7114   -1.2460    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    0.2199    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -0.9883   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    0.6818   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    0.9176    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -2.1219    3.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -0.2781    3.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -1.2065    4.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -2.4456    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -2.3156    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.5917    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118033D          

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M  END
> <DATABASE_ID>
NP0005528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])C(=C([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H51NO9/c1-14-8-9-20-29(5,16(14)12-17(38-7)21(31)26(36)37)11-10-19-28(3,4)25(35)18(13-30(19,20)6)40-27-24(34)23(33)22(32)15(2)39-27/h8,15-25,27,32-35H,9-13,31H2,1-7H3,(H,36,37)/t15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25+,27-,29-,30+/m0/s1

> <INCHI_KEY>
LUNXVGWMJOCBHF-OJFBMAEFSA-N

> <FORMULA>
C30H51NO9

> <MOLECULAR_WEIGHT>
569.736

> <EXACT_MASS>
569.356382226

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
62.40412818677737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-7-hydroxy-2,4b,8,8,10a-pentamethyl-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.6644578948065868

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211861222820604

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4742378920127073

> <JCHEM_PKA_STRONGEST_BASIC>
8.885192134003919

> <JCHEM_POLAR_SURFACE_AREA>
171.92999999999998

> <JCHEM_REFRACTIVITY>
146.9985

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-7-hydroxy-2,4b,8,8,10a-pentamethyl-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
   -6.7580   -1.5517    2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.7171    1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899   -0.5423    0.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1994   -0.0980    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.1711    1.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8992   -0.9155    2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -1.1478    3.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -1.6311    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.4387    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.1587    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0585    0.3789   -0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3483    0.2746   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.4369   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    0.0295   -1.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5174   -0.3259   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.2790   -1.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4100   -2.3618   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -2.6476    0.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3944   -3.6845   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -1.4920    0.5041 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4725   -1.2043    1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165   -0.2210   -0.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    0.5754   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -0.5853   -1.5331 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3727   -1.3091   -2.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    1.4655   -1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0979    1.6840   -2.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    2.3695   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3937    3.0211    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    3.5583   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.7527   -0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8625    2.7068   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    2.0348    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    0.8823    1.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3532    1.3144    2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079   -0.8262   -0.5729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7024   -1.9251   -1.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664    0.4060   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669    1.4750   -0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538    0.3975   -2.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9116   -2.4593    3.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5476   -0.7148    3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7114   -1.2460    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    0.2199    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -0.9883   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    0.6818   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    0.9176    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -2.1219    3.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -0.2781    3.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -1.2065    4.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -2.4456    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -2.3156    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.5917    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -0.4388   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.2188   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -0.3914   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.3131   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -0.2477    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.5146   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -0.5655   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -1.5384   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -3.1795    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -4.6604   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479   -3.3488   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -3.9065   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873   -1.7428    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532   -0.6340    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    0.3203    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.5224   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    0.3751   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156   -0.7833   -2.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    1.8188   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    1.0648   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    2.2520    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    3.3616    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    3.8218   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    4.3987   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    3.2929   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    3.9495   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.5634    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    3.5561    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    3.1936   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    2.7994    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.6559   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    1.3397    3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    0.6446    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    2.4072    2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3457   -1.0872   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3406   -2.7665   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -1.6701   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653    0.7828   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
  3 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 34  5  1  0
 34 10  1  0
 31 11  1  0
 24 16  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  6
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  6
 16 61  1  6
 18 62  1  1
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  6
 21 67  1  0
 22 68  1  1
 23 69  1  0
 24 70  1  6
 25 71  1  0
 26 72  1  6
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  1
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  1
 37 89  1  0
 37 90  1  0
 40 91  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.758  -1.552   2.443  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.733  -1.717   1.482  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.590  -0.542   0.776  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.199  -0.098   0.469  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.276   0.171   1.556  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.899  -0.916   2.476  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.715  -1.148   3.712  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.832  -1.631   2.211  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.962  -1.439   1.055  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.209  -0.159   0.358  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.059   0.379  -0.468  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.348   0.275  -1.954  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.207  -0.437  -0.241  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.332   0.030  -1.125  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.517  -0.326  -0.451  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.267  -1.279  -1.179  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.410  -2.362  -0.378  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.632  -2.648   0.141  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.394  -3.684  -0.696  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.505  -1.492   0.504  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.473  -1.204   1.880  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.216  -0.221  -0.218  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.340   0.575  -0.402  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.560  -0.585  -1.533  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.373  -1.309  -2.373  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.330   1.466  -1.493  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.098   1.684  -2.877  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.492   2.369  -0.678  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.394   3.021   0.396  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.125   3.558  -1.568  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.298   1.753  -0.009  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.863   2.707  -0.030  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.205   2.035   0.216  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.964   0.882   1.121  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.353   1.314   2.433  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.308  -0.826  -0.573  0.00  0.00           C+0
HETATM   37  N   UNK     0      -5.702  -1.925  -1.254  0.00  0.00           N+0
HETATM   38  C   UNK     0      -6.366   0.406  -1.395  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.867   1.475  -0.972  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.854   0.398  -2.683  0.00  0.00           O+0
HETATM   41  H   UNK     0      -6.912  -2.459   3.045  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.548  -0.715   3.131  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.711  -1.246   1.922  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.255   0.220   1.231  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.765  -0.988  -0.120  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.269   0.682  -0.319  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.839   0.918   2.225  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.229  -2.122   3.718  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.365  -0.278   3.930  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.996  -1.206   4.590  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.580  -2.446   2.930  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.216  -2.316   0.365  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.125  -1.592   1.318  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.970  -0.439  -0.457  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.570   1.219  -2.443  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.362  -0.391  -2.496  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.318  -0.313  -2.035  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.529  -0.248   0.810  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.071  -1.515  -0.462  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.340  -0.566  -2.064  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.757  -1.538  -2.123  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.425  -3.180   1.123  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.490  -4.660  -0.178  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.448  -3.349  -0.880  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.853  -3.906  -1.645  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.587  -1.743   0.299  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.253  -0.634   2.070  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.425   0.320   0.372  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.998   1.522  -0.473  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.333   0.375  -2.039  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.916  -0.783  -2.991  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.406   1.819  -1.407  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.624   1.065  -3.424  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.093   2.252   0.801  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.775   3.362   1.254  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.999   3.822  -0.014  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.704   4.399  -0.982  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.591   3.293  -2.472  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.130   3.950  -1.918  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.656   1.563   1.051  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.714   3.556   0.698  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.932   3.194  -1.024  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.887   2.799   0.585  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.546   1.656  -0.774  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.137   1.340   3.259  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.598   0.645   2.839  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.058   2.407   2.432  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.346  -1.087  -0.289  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.341  -2.767  -1.288  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.326  -1.670  -2.189  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.365   0.783  -3.465  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   36   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6   34   47                                             
CONECT    6    5    7    8                                                  
CONECT    7    6   48   49   50                                             
CONECT    8    6    9   51                                                  
CONECT    9    8   10   52   53                                             
CONECT   10    9   11   34   54                                             
CONECT   11   10   12   13   31                                             
CONECT   12   11   55   56   57                                             
CONECT   13   11   14   58   59                                             
CONECT   14   13   15   26   60                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   24   61                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20   62                                             
CONECT   19   18   63   64   65                                             
CONECT   20   18   21   22   66                                             
CONECT   21   20   67                                                       
CONECT   22   20   23   24   68                                             
CONECT   23   22   69                                                       
CONECT   24   22   25   16   70                                             
CONECT   25   24   71                                                       
CONECT   26   14   27   28   72                                             
CONECT   27   26   73                                                       
CONECT   28   26   29   30   31                                             
CONECT   29   28   74   75   76                                             
CONECT   30   28   77   78   79                                             
CONECT   31   28   32   11   80                                             
CONECT   32   31   33   81   82                                             
CONECT   33   32   34   83   84                                             
CONECT   34   33   35    5   10                                             
CONECT   35   34   85   86   87                                             
CONECT   36    3   37   38   88                                             
CONECT   37   36   89   90                                                  
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   91                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   40                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

RDKit          3D

91 94  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
  3 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 34  5  1  0
 34 10  1  0
 31 11  1  0
 24 16  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  6
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  6
 16 61  1  6
 18 62  1  1
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  6
 21 67  1  0
 22 68  1  1
 23 69  1  0
 24 70  1  6
 25 71  1  0
 26 72  1  6
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  1
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  1
 37 89  1  0
 37 90  1  0
 40 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S)-4-[(1S,4AS,4BS,6S,7S,8as,10as)-7-hydroxy-2,4b,8,8,10a-pentamethyl-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2-amino-3-methoxybutanoate	Generator

Chemical Formula

C₃₀H₅₁NO₉

Average Mass

569.7360 Da

Monoisotopic Mass

569.35638 Da

IUPAC Name

(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-7-hydroxy-2,4b,8,8,10a-pentamethyl-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid

Traditional Name

(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-7-hydroxy-2,4b,8,8,10a-pentamethyl-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H](C[C@H]1C(C)=CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)[C@H](O)[C@H](C[C@@]21C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C30H51NO9/c1-14-8-9-20-29(5,16(14)12-17(38-7)21(31)26(36)37)11-10-19-28(3,4)25(35)18(13-30(19,20)6)40-27-24(34)23(33)22(32)15(2)39-27/h8,15-25,27,32-35H,9-13,31H2,1-7H3,(H,36,37)/t15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25+,27-,29-,30+/m0/s1

InChI Key

LUNXVGWMJOCBHF-OJFBMAEFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-08	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Nocardia	NPAtlas	15465331
Nocardia brasiliensis IFM0406		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.68	ALOGPS
logP	-0.66	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.47	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	171.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147 m³·mol⁻¹	ChemAxon
Polarizability	62.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA016674

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9390297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11215236

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Komatsu K, Tsuda M, Shiro M, Tanaka Y, Mikami Y, Kobayashi J: Brasilicardins B-D, new tricyclic terpenoids [correction of terpernoids] from actinomycete Nocardia brasiliensis. Bioorg Med Chem. 2004 Nov 1;12(21):5545-51. doi: 10.1016/j.bmc.2004.08.007. [PubMed:15465331 ]
DOI: 10.1016/j.bmc.2004.08.007
PMID: 15465331

Showing NP-Card for Brasilicardin C (NP0005528)

MOL for NP0005528 (Brasilicardin C)

3D MOL for NP0005528 (Brasilicardin C)

3D SDF for NP0005528 (Brasilicardin C)

3D-SDF for NP0005528 (Brasilicardin C)

PDB for NP0005528 (Brasilicardin C)

3D PDB for NP0005528 (Brasilicardin C)

SMILES for NP0005528 (Brasilicardin C)

INCHI for NP0005528 (Brasilicardin C)

Structure for NP0005528 (Brasilicardin C)

3D Structure for NP0005528 (Brasilicardin C)