NP-MRD: Showing NP-Card for Malolactomycin D (NP0061453)

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Record Information

Version

2.0

Created at

2022-04-28 06:14:29 UTC

Updated at

2022-04-28 06:14:29 UTC

NP-MRD ID

NP0061453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malolactomycin D

Description

3-{[(1R,3R,5S,7R,9S,10R,11S,16R,17S,20R,21S,25S,26R,27S,29S,30R,31S,34S,35S,37R,38R,39R)-17-[(2S,4E)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]Hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Malolactomycin D is found in Streptomyces strain KP-3144. Based on a literature review very few articles have been published on 3-{[(1R,3R,5S,7R,9S,10R,11S,16R,17S,20R,21S,25S,26R,27S,29S,30R,31S,34S,35S,37R,38R,39R)-17-[(2S,4E)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]Hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208142D          

 84 85  0  0  1  0            999 V2000
    4.2868   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    7.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    6.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    7.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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  2  0  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  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  1 39  1  0  0  0  0
 38 40  1  1  0  0  0
 36 41  1  1  0  0  0
 34 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  6  0  0  0
 50 53  1  6  0  0  0
 30 54  1  1  0  0  0
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 27 56  1  1  0  0  0
 24 57  1  1  0  0  0
 23 58  1  6  0  0  0
 22 59  1  6  0  0  0
 20 60  1  1  0  0  0
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  9 66  1  1  0  0  0
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M  END

     RDKit          3D

191192  0  0  0  0  0  0  0  0999 V2000
   17.3419   -0.4545   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1355   -1.3095   -0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0472   -1.4249    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576   -2.5932    0.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1148   -0.3591    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9619   -0.3639    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9802   -1.4364    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5014   -1.1794   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187   -2.1768   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2602   -2.2547   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -0.9593   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886   -0.8084   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7415   -2.0206   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    0.5077   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365    0.5322    0.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5979    0.0777    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    0.3113   -0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0726    1.0206    0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    2.2486    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.4864   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    3.4373    0.6595 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6713    3.2622    2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    4.6993    0.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2058    5.8565    0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5092    4.9297   -0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9769    7.8763    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    7.6503   -1.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0150    7.9255   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    6.6280   -1.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7328    6.4872   -2.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964    6.5237   -1.0396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2136    6.6568    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739    5.1121   -1.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6377    4.1900   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624    4.8426   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601    3.5767   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5176    3.1664   -0.0646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2692    4.2835    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6182    1.9148    0.7948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0838    2.2303    2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5868    0.9757    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2638   -0.9844    0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316   -2.2558   -0.0154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0218   -2.9274    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0080   -5.3297    0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009   -6.1405   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5891   -5.8505   -1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2710   -7.3865    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365   -8.1038   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6880   -7.5980   -2.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5150   -9.2953   -0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -4.1791    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -5.5650    0.6959 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208142D          

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   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    7.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  1 39  1  0  0  0  0
 38 40  1  1  0  0  0
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 77 78  2  0  0  0  0
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  2 83  1  1  0  0  0
  1 84  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C\C(C)=C\CCCCCNC(N)=N)[C@@H]1OC(=O)[C@H](C)[C@H](O)\C(C)=C\C[C@H](O)[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@H]2O)C[C@@H](C[C@@H](O)C[C@@H](O)C[C@H](O)[C@@H](C)[C@@H](O)\C=C\C=C\[C@H]1C)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C61H107N3O20/c1-33(16-12-10-11-15-23-64-60(62)63)24-37(5)57-36(4)17-13-14-18-46(67)38(6)49(70)27-43(66)25-42(65)26-44(82-55(77)31-54(75)76)28-45-29-52(73)58(79)61(81,84-45)32-53(74)34(2)19-21-47(68)39(7)50(71)30-51(72)40(8)48(69)22-20-35(3)56(78)41(9)59(80)83-57/h13-14,16-18,20,34,36-53,56-58,65-74,78-79,81H,10-12,15,19,21-32H2,1-9H3,(H,75,76)(H4,62,63,64)/b17-13+,18-14+,33-16+,35-20+/t34-,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,52+,53-,56+,57+,58+,61+/m0/s1

> <INCHI_KEY>
PQURQOOZPVJPIM-KUWPZEQLSA-N

> <FORMULA>
C61H107N3O20

> <MOLECULAR_WEIGHT>
1202.528

> <EXACT_MASS>
1201.744792857

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
191

> <JCHEM_AVERAGE_POLARIZABILITY>
133.85827225043698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,3R,5S,7R,9S,10R,11S,12E,14E,16R,17S,20R,21S,22E,25S,26R,27S,29S,30R,31S,34S,35S,37R,38R,39R)-17-[(2S,4E)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.5685724694773527

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.924625034359149

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2093667359890197

> <JCHEM_PKA_STRONGEST_BASIC>
12.18063082705961

> <JCHEM_POLAR_SURFACE_AREA>
424.02000000000004

> <JCHEM_REFRACTIVITY>
327.6303000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3R,5S,7R,9S,10R,11S,12E,14E,16R,17S,20R,21S,22E,25S,26R,27S,29S,30R,31S,34S,35S,37R,38R,39R)-17-[(2S,4E)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  18.480   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.905  14.154   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.865  12.929   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      17.338   8.470   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      20.005   8.470   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0      18.672   6.160   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       9.534  14.021   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      12.003  20.790   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
CONECT    1    2   39   84                                                  
CONECT    2    1    3   83                                                  
CONECT    3    2    4   82                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   81                                                  
CONECT    9    8   10   66                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   65                                                  
CONECT   14   13   15   64                                                  
CONECT   15   14   16   63                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   62                                                  
CONECT   19   18   20   61                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   59                                                  
CONECT   23   22   24   58                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   56                                                  
CONECT   28   27   29   55                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   51   54                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38    1                                                       
CONECT   40   38                                                            
CONECT   41   36                                                            
CONECT   42   34   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   32   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   30   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   30                                                            
CONECT   55   28                                                            
CONECT   56   27                                                            
CONECT   57   24                                                            
CONECT   58   23                                                            
CONECT   59   22                                                            
CONECT   60   20                                                            
CONECT   61   19                                                            
CONECT   62   18                                                            
CONECT   63   15                                                            
CONECT   64   14                                                            
CONECT   65   13                                                            
CONECT   66    9   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   80                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   69                                                            
CONECT   81    8                                                            
CONECT   82    3                                                            
CONECT   83    2                                                            
CONECT   84    1                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  170    0
END

View in JSmol

Synonyms

Value	Source
3-{[(1R,3R,5S,7R,9S,10R,11S,16R,17S,20R,21S,25S,26R,27S,29S,30R,31S,34S,35S,37R,38R,39R)-17-[(2S,4E)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₆₁H₁₀₇N₃O₂₀

Average Mass

1202.5280 Da

Monoisotopic Mass

1201.74479 Da

IUPAC Name

3-{[(1R,3R,5S,7R,9S,10R,11S,12E,14E,16R,17S,20R,21S,22E,25S,26R,27S,29S,30R,31S,34S,35S,37R,38R,39R)-17-[(2S,4E)-10-carbamimidamido-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](C\C(C)=C\CCCCCNC(N)=N)[C@@H]1OC(=O)[C@H](C)[C@H](O)\C(C)=C\C[C@H](O)[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@H]2O)C[C@@H](C[C@@H](O)C[C@@H](O)C[C@H](O)[C@@H](C)[C@@H](O)\C=C\C=C\[C@H]1C)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C61H107N3O20/c1-33(16-12-10-11-15-23-64-60(62)63)24-37(5)57-36(4)17-13-14-18-46(67)38(6)49(70)27-43(66)25-42(65)26-44(82-55(77)31-54(75)76)28-45-29-52(73)58(79)61(81,84-45)32-53(74)34(2)19-21-47(68)39(7)50(71)30-51(72)40(8)48(69)22-20-35(3)56(78)41(9)59(80)83-57/h13-14,16-18,20,34,36-53,56-58,65-74,78-79,81H,10-12,15,19,21-32H2,1-9H3,(H,75,76)(H4,62,63,64)/b17-13+,18-14+,33-16+,35-20+/t34-,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,52+,53-,56+,57+,58+,61+/m0/s1

InChI Key

PQURQOOZPVJPIM-KUWPZEQLSA-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
Streptomyces strain KP-3144	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
1,3-dicarbonyl compound
Oxane
Monosaccharide
Secondary alcohol
Lactone
Hemiacetal
Guanidine
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboximidamide
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.93	ALOGPS
logP	-0.57	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	12.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	424.02 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	327.63 m³·mol⁻¹	ChemAxon
Polarizability	133.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162884137

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Malolactomycin D (NP0061453)

MOL for NP0061453 (Malolactomycin D)

3D MOL for NP0061453 (Malolactomycin D)

3D SDF for NP0061453 (Malolactomycin D)

3D-SDF for NP0061453 (Malolactomycin D)

PDB for NP0061453 (Malolactomycin D)

3D PDB for NP0061453 (Malolactomycin D)

SMILES for NP0061453 (Malolactomycin D)

INCHI for NP0061453 (Malolactomycin D)

Structure for NP0061453 (Malolactomycin D)

3D Structure for NP0061453 (Malolactomycin D)