NP-MRD: Showing NP-Card for Validamycin B (NP0021667)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 06:56:48 UTC

Updated at

2021-07-15 17:36:57 UTC

NP-MRD ID

NP0021667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Validamycin B

Provided By

NPAtlas

Description

Validamycin B is found in Pellicularia sasakii, Streptomyces, Streptomyces hygroscopicus and Streptomyces hygroscopicus subsp. limoneus No. T-7545. Based on a literature review very few articles have been published on Antibiotic T-7545-B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105173D          

 70 72  0  0  0  0            999 V2000
    7.1671   -2.1606   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -2.2770    0.1159 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3462   -0.8866    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -0.6976   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.6253   -0.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5911    0.8359    0.5820 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4679   -0.0859    0.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5650    0.3191    1.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9618   -0.4216    2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    0.1249    1.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5527    1.0959    2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    0.0906    0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7044   -0.3574    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    0.5914   -0.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1222    0.0345   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497   -0.8525   -1.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8166   -1.9640   -0.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9573   -2.7869   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373   -0.0473   -0.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7980    0.6836   -1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    0.8080    0.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6317    0.2061    1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    1.0970    0.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4475    2.4902    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.8385   -0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9613   -1.1202   -2.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0728    0.0369   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.1239   -0.7586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    1.1846   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    1.6892   -0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    2.9157   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    1.4997    0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4376    2.4782    0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    0.1707    0.8428 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3432   -0.2285    2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -1.3655   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -2.6411    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -2.9655   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -1.5464   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.8126   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.7222    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.1045    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    1.3888    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -1.3659    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -0.8556    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    0.7642    3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.1346   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.4523   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -1.3185   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -2.5985   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -1.5095    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -2.8550    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1414   -0.7913   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655    0.8497   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082    1.7622    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848    0.7989    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    0.6576    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    2.9229   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.7647   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -1.7528   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -1.7160   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.2176   -3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.7373   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    1.2797   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    1.7383   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    2.9069   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    1.6898    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741    2.2604   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    0.2309    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    0.2995    2.8000 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34  3  1  0  0  0  0
 28  7  1  0  0  0  0
 23 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  6  0  0  0
  6 41  1  0  0  0  0
  7 42  1  1  0  0  0
  8 43  1  1  0  0  0
  9 44  1  0  0  0  0
 10 45  1  1  0  0  0
 11 46  1  0  0  0  0
 12 47  1  6  0  0  0
 14 48  1  6  0  0  0
 16 49  1  6  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  1  0  0  0
 20 54  1  0  0  0  0
 21 55  1  6  0  0  0
 22 56  1  0  0  0  0
 23 57  1  1  0  0  0
 24 58  1  0  0  0  0
 25 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  6  0  0  0
 29 64  1  0  0  0  0
 30 65  1  6  0  0  0
 31 66  1  0  0  0  0
 32 67  1  1  0  0  0
 33 68  1  0  0  0  0
 34 69  1  6  0  0  0
 35 70  1  0  0  0  0
M  END

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
    7.1671   -2.1606   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -2.2770    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -0.8866    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -0.6976   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.6253   -0.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5911    0.8359    0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.0859    0.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5650    0.3191    1.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9618   -0.4216    2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    0.1249    1.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5527    1.0959    2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    0.0906    0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7044   -0.3574    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    0.5914   -0.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1222    0.0345   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497   -0.8525   -1.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8166   -1.9640   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   -2.7869   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373   -0.0473   -0.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7980    0.6836   -1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    0.8080    0.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6317    0.2061    1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    1.0970    0.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4475    2.4902    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.8385   -0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9613   -1.1202   -2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.0369   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.1239   -0.7586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    1.1846   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    1.6892   -0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    2.9157   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    1.4997    0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4376    2.4782    0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    0.1707    0.8428 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3432   -0.2285    2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -1.3655   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -2.6411    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -2.9655   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -1.5464   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.8126   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.7222    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.1045    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    1.3888    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -1.3659    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -0.8556    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    0.7642    3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.1346   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.4523   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -1.3185   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -2.5985   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -1.5095    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -2.8550    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1414   -0.7913   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655    0.8497   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082    1.7622    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848    0.7989    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    0.6576    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    2.9229   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.7647   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -1.7528   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -1.7160   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.2176   -3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.7373   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    1.2797   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    1.7383   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    2.9069   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    1.6898    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741    2.2604   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    0.2309    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    0.2995    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
  5 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  3  1  0
 28  7  1  0
 23 14  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  0
  7 42  1  1
  8 43  1  1
  9 44  1  0
 10 45  1  1
 11 46  1  0
 12 47  1  6
 14 48  1  6
 16 49  1  6
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  1
 20 54  1  0
 21 55  1  6
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  1
 26 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  6
 29 64  1  0
 30 65  1  6
 31 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  6
 35 70  1  0
M  END


  Mrv1652306242105173D          

 70 72  0  0  0  0            999 V2000
    7.1671   -2.1606   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -2.2770    0.1159 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3462   -0.8866    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -0.6976   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.6253   -0.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5911    0.8359    0.5820 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4679   -0.0859    0.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5650    0.3191    1.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9618   -0.4216    2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    0.1249    1.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5527    1.0959    2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    0.0906    0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7044   -0.3574    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    0.5914   -0.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1222    0.0345   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497   -0.8525   -1.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8166   -1.9640   -0.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9573   -2.7869   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373   -0.0473   -0.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7980    0.6836   -1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    0.8080    0.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6317    0.2061    1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    1.0970    0.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4475    2.4902    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.8385   -0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9613   -1.1202   -2.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0728    0.0369   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.1239   -0.7586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    1.1846   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    1.6892   -0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    2.9157   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    1.4997    0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4376    2.4782    0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    0.1707    0.8428 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3432   -0.2285    2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -1.3655   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -2.6411    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -2.9655   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -1.5464   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.8126   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.7222    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.1045    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    1.3888    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -1.3659    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -0.8556    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    0.7642    3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.1346   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.4523   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -1.3185   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -2.5985   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -1.5095    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -2.8550    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1414   -0.7913   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655    0.8497   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082    1.7622    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848    0.7989    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    0.6576    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    2.9229   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.7647   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -1.7528   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -1.7160   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.2176   -3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.7373   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    1.2797   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    1.7383   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    2.9069   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    1.6898    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741    2.2604   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    0.2309    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    0.2995    2.8000 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34  3  1  0  0  0  0
 28  7  1  0  0  0  0
 23 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  6  0  0  0
  6 41  1  0  0  0  0
  7 42  1  1  0  0  0
  8 43  1  1  0  0  0
  9 44  1  0  0  0  0
 10 45  1  1  0  0  0
 11 46  1  0  0  0  0
 12 47  1  6  0  0  0
 14 48  1  6  0  0  0
 16 49  1  6  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  1  0  0  0
 20 54  1  0  0  0  0
 21 55  1  6  0  0  0
 22 56  1  0  0  0  0
 23 57  1  1  0  0  0
 24 58  1  0  0  0  0
 25 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  6  0  0  0
 29 64  1  0  0  0  0
 30 65  1  6  0  0  0
 31 66  1  0  0  0  0
 32 67  1  1  0  0  0
 33 68  1  0  0  0  0
 34 69  1  6  0  0  0
 35 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]([H])(N([H])[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2/t6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16+,17+,18-,19+,20+/m0/s1

> <INCHI_KEY>
QYKWCMVFBWGYRE-IVFZNUECSA-N

> <FORMULA>
C20H35NO14

> <MOLECULAR_WEIGHT>
513.493

> <EXACT_MASS>
513.205754811

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.737014468346544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-{[(1R,2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1R,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-7.746084837

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.65484716575478

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.079793138586082

> <JCHEM_PKA_STRONGEST_BASIC>
6.883792045964546

> <JCHEM_POLAR_SURFACE_AREA>
273.24999999999994

> <JCHEM_REFRACTIVITY>
111.47159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-{[(1R,2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1R,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
    7.1671   -2.1606   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -2.2770    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -0.8866    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -0.6976   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.6253   -0.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5911    0.8359    0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.0859    0.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5650    0.3191    1.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9618   -0.4216    2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    0.1249    1.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5527    1.0959    2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    0.0906    0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7044   -0.3574    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    0.5914   -0.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1222    0.0345   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497   -0.8525   -1.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8166   -1.9640   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   -2.7869   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373   -0.0473   -0.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7980    0.6836   -1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    0.8080    0.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6317    0.2061    1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    1.0970    0.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4475    2.4902    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.8385   -0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9613   -1.1202   -2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.0369   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.1239   -0.7586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    1.1846   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    1.6892   -0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    2.9157   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    1.4997    0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4376    2.4782    0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    0.1707    0.8428 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3432   -0.2285    2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -1.3655   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -2.6411    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -2.9655   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -1.5464   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.8126   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.7222    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.1045    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    1.3888    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -1.3659    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -0.8556    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    0.7642    3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.1346   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.4523   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -1.3185   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -2.5985   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -1.5095    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -2.8550    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1414   -0.7913   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655    0.8497   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082    1.7622    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848    0.7989    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    0.6576    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    2.9229   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.7647   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -1.7528   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -1.7160   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.2176   -3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.7373   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    1.2797   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    1.7383   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    2.9069   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    1.6898    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741    2.2604   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    0.2309    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    0.2995    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
  5 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  3  1  0
 28  7  1  0
 23 14  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  0
  7 42  1  1
  8 43  1  1
  9 44  1  0
 10 45  1  1
 11 46  1  0
 12 47  1  6
 14 48  1  6
 16 49  1  6
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  1
 20 54  1  0
 21 55  1  6
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  1
 26 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  6
 29 64  1  0
 30 65  1  6
 31 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  6
 35 70  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       7.167  -2.161  -0.519  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.939  -2.277   0.116  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.346  -0.887   0.144  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.187  -0.698  -0.461  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.515   0.625  -0.495  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.591   0.836   0.582  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.468  -0.086   0.594  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.565   0.319   1.709  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.962  -0.422   2.847  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.881   0.125   1.521  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.553   1.096   2.297  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.386   0.091   0.118  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.704  -0.357   0.146  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.602   0.591  -0.380  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.122   0.035  -1.520  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.150  -0.853  -1.308  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.817  -1.964  -0.342  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.957  -2.787  -0.231  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.337  -0.047  -0.832  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.798   0.684  -1.932  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.013   0.808   0.346  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.632   0.206   1.470  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.593   1.097   0.601  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.447   2.490   0.825  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.479  -0.839  -0.659  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.961  -1.120  -2.039  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.073   0.037  -2.814  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.853  -0.124  -0.759  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.693   1.185  -1.208  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.591   1.689  -0.363  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.904   2.916  -0.254  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.420   1.500   0.871  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.438   2.478   0.817  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.097   0.171   0.843  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.343  -0.229   2.171  0.00  0.00           O+0
HETATM   36  H   UNK     0       7.196  -1.365  -1.094  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.087  -2.641   1.138  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.295  -2.966  -0.491  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.691  -1.546  -0.962  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.053   0.813  -1.493  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.119   0.722   1.471  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.912  -1.105   0.795  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.767   1.389   2.012  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.022  -1.366   2.543  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.189  -0.856   1.986  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.724   0.764   3.215  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.342   1.135  -0.310  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.968   1.452  -0.689  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.420  -1.319  -2.270  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.999  -2.599  -0.679  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.665  -1.510   0.654  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.269  -2.855   0.704  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.141  -0.791  -0.611  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.066   0.850  -2.547  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.608   1.762   0.206  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.385   0.799   2.234  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.320   0.658   1.606  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.291   2.923  -0.061  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.362  -1.765  -0.101  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.199  -1.753  -2.538  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.900  -1.716  -2.044  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.313  -0.218  -3.725  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.487  -0.737  -1.430  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.802   1.280  -2.183  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.242   1.738  -1.243  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.185   2.907  -0.957  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.876   1.690   1.803  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.974   2.260  -0.009  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.109   0.231   0.365  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.767   0.300   2.800  0.00  0.00           H+0
CONECT    1    2   36                                                       
CONECT    2    1    3   37   38                                             
CONECT    3    2    4   34                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   30   40                                             
CONECT    6    5    7   41                                                  
CONECT    7    6    8   28   42                                             
CONECT    8    7    9   10   43                                             
CONECT    9    8   44                                                       
CONECT   10    8   11   12   45                                             
CONECT   11   10   46                                                       
CONECT   12   10   13   25   47                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   23   48                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   19   49                                             
CONECT   17   16   18   50   51                                             
CONECT   18   17   52                                                       
CONECT   19   16   20   21   53                                             
CONECT   20   19   54                                                       
CONECT   21   19   22   23   55                                             
CONECT   22   21   56                                                       
CONECT   23   21   24   14   57                                             
CONECT   24   23   58                                                       
CONECT   25   12   26   28   59                                             
CONECT   26   25   27   60   61                                             
CONECT   27   26   62                                                       
CONECT   28   25   29    7   63                                             
CONECT   29   28   64                                                       
CONECT   30    5   31   32   65                                             
CONECT   31   30   66                                                       
CONECT   32   30   33   34   67                                             
CONECT   33   32   68                                                       
CONECT   34   32   35    3   69                                             
CONECT   35   34   70                                                       
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

RDKit          3D

70 72  0  0  0  0  0  0  0  0999 V2000
    7.1671   -2.1606   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -2.2770    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -0.8866    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -0.6976   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.6253   -0.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5911    0.8359    0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.0859    0.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5650    0.3191    1.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9618   -0.4216    2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    0.1249    1.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5527    1.0959    2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    0.0906    0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7044   -0.3574    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    0.5914   -0.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1222    0.0345   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497   -0.8525   -1.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8166   -1.9640   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   -2.7869   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373   -0.0473   -0.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7980    0.6836   -1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    0.8080    0.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6317    0.2061    1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    1.0970    0.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4475    2.4902    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.8385   -0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9613   -1.1202   -2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.0369   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.1239   -0.7586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6932    1.1846   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    1.6892   -0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    2.9157   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    1.4997    0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4376    2.4782    0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    0.1707    0.8428 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3432   -0.2285    2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -1.3655   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -2.6411    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -2.9655   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -1.5464   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.8126   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.7222    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.1045    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    1.3888    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -1.3659    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -0.8556    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    0.7642    3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.1346   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.4523   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -1.3185   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -2.5985   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -1.5095    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -2.8550    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1414   -0.7913   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655    0.8497   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082    1.7622    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848    0.7989    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    0.6576    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    2.9229   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.7647   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -1.7528   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -1.7160   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.2176   -3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.7373   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    1.2797   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    1.7383   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    2.9069   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    1.6898    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741    2.2604   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    0.2309    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    0.2995    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
  5 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  3  1  0
 28  7  1  0
 23 14  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  0
  7 42  1  1
  8 43  1  1
  9 44  1  0
 10 45  1  1
 11 46  1  0
 12 47  1  6
 14 48  1  6
 16 49  1  6
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  1
 20 54  1  0
 21 55  1  6
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  1
 26 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  6
 29 64  1  0
 30 65  1  6
 31 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  6
 35 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₃₅NO₁₄

Average Mass

513.4930 Da

Monoisotopic Mass

513.20575 Da

IUPAC Name

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-{[(1R,2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1R,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N[C@@H]3C=C(CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2/t6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16+,17+,18-,19+,20+/m0/s1

InChI Key

QYKWCMVFBWGYRE-IVFZNUECSA-N

Experimental Spectra

Not Available

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

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pellicularia sasakii	-	KNApSAcK
Streptomyces	NPAtlas	5549382
Streptomyces hygroscopicus	LOTUS Database	35616633
Streptomyces hygroscopicus subsp. limoneus No. T-7545	Bacteria	KNApSAcK

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	-3	ALOGPS
logP	-7.7	ChemAxon
logS	-0.41	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	6.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	273.25 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.47 m³·mol⁻¹	ChemAxon
Polarizability	49.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021208

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2343095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3086479

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Validamycin B (NP0021667)

MOL for NP0021667 (Validamycin B)

3D MOL for NP0021667 (Validamycin B)

3D SDF for NP0021667 (Validamycin B)

3D-SDF for NP0021667 (Validamycin B)

PDB for NP0021667 (Validamycin B)

3D PDB for NP0021667 (Validamycin B)

SMILES for NP0021667 (Validamycin B)

INCHI for NP0021667 (Validamycin B)

Structure for NP0021667 (Validamycin B)

3D Structure for NP0021667 (Validamycin B)