NP-MRD: Showing NP-Card for FJ120DPB (NP0020445)

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Record Information

Version

2.0

Created at

2021-01-06 05:51:47 UTC

Updated at

2021-07-15 17:33:41 UTC

NP-MRD ID

NP0020445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FJ120DPB

Provided By

NPAtlas

Description

FJ120DPB is found in Aspergillus ochraceopetaliformis. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-[(2S)-2-({[(2S)-1-[(2R)-2-{[(2S,3R)-1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene]amino}-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)-N-methylpropanamido]-1-hydroxy-3-phenylpropylidene]amino}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107513D          

106108  0  0  0  0            999 V2000
    9.5172   -1.9094   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474   -2.0682   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858   -2.4625   -1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197   -1.8038    0.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -1.9823    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2541   -0.5486    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.2246    0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.2138   -0.8641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.1364   -1.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9795   -0.4968   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -0.4995   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.0178   -2.7910 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.3149   -4.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660   -2.7759   -4.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2175   -2.8304   -3.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0061   -1.3465   -3.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1836   -1.0454   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.8545   -3.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -0.8930   -1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.5021   -0.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7353   -1.6430   -0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2094   -2.7058    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -2.6015    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -3.6764    2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -4.9096    1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -6.0128    2.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -5.0278    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -3.9687   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.5884    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    0.5555    1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.6919    0.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252    1.6942   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.7530    1.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5457    2.3739    2.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9309    2.0257    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    0.7427    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5485    0.3697    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4713    1.3834    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0855    2.6761    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8290    3.0567    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    3.4666    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    3.5933    0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    4.1451    2.6406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    4.8969    2.7766 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1566    4.1089    2.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    6.0415    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    6.1209    1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065    6.9323    1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    1.6652   -1.6006 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0378    2.5677   -1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    1.9724   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -2.6060    1.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9516   -3.9527    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987   -1.8078    2.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   -0.8278   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -2.4970    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9533   -2.2774   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -1.4969    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -2.5788   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    1.1016   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2333   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -1.3412   -3.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.6666   -4.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -2.9337   -5.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -3.4837   -3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -3.3844   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -3.2457   -4.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -0.8826   -4.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -1.0818   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -0.0207   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -2.0725   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -1.2789    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -1.6591    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -3.5704    3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -6.8845    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -6.0106    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -4.0937   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841    0.7538   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103    2.4868   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804    1.8981   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    3.4885    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    3.3016    3.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    1.6129    3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5896   -0.0740    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8628   -0.6320    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4785    1.1571    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8605    3.4428    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5760    4.1126    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    4.1264    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    5.3755    3.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    3.2764    3.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    3.6527    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    4.8062    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    6.8823    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    1.6582   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167    2.1040   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    3.4641   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    3.0280   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    2.0463   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    1.3904   -3.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    3.0437   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -2.8123    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -4.2477    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -3.9262    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -4.7394    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157   -2.0287    2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
 17 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  9 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 16 12  1  0  0  0  0
 28 22  1  0  0  0  0
 40 35  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  6  0  0  0
  8 60  1  0  0  0  0
  9 61  1  6  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
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 16 68  1  6  0  0  0
 19 69  1  0  0  0  0
 20 70  1  6  0  0  0
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 34 82  1  0  0  0  0
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 36 84  1  0  0  0  0
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 50 98  1  0  0  0  0
 51 99  1  0  0  0  0
 51100  1  0  0  0  0
 51101  1  0  0  0  0
 52102  1  6  0  0  0
 53103  1  0  0  0  0
 53104  1  0  0  0  0
 53105  1  0  0  0  0
 54106  1  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
    9.5172   -1.9094   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474   -2.0682   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858   -2.4625   -1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197   -1.8038    0.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -1.9823    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2541   -0.5486    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.2246    0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.2138   -0.8641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.1364   -1.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9795   -0.4968   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -0.4995   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.0178   -2.7910 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.3149   -4.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -2.7759   -4.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -2.8304   -3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.3465   -3.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1836   -1.0454   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.8545   -3.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -0.8930   -1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.5021   -0.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7353   -1.6430   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -2.7058    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -2.6015    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -3.6764    2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -4.9096    1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -6.0128    2.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -5.0278    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -3.9687   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.5884    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    0.5555    1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.6919    0.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252    1.6942   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.7530    1.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5457    2.3739    2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309    2.0257    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107513D          

106108  0  0  0  0            999 V2000
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    6.4167   -4.2477    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -3.9262    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4157   -2.0287    2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 16 12  1  0  0  0  0
 28 22  1  0  0  0  0
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  1 55  1  0  0  0  0
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  1 57  1  0  0  0  0
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  5 59  1  6  0  0  0
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 51101  1  0  0  0  0
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 53103  1  0  0  0  0
 53104  1  0  0  0  0
 53105  1  0  0  0  0
 54106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020445

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H52N6O10/c1-21(2)31(42-35(50)32(23(4)45)40-24(5)46)37(52)44-18-10-13-29(44)33(48)41-28(19-26-14-16-27(47)17-15-26)36(51)43(6)30(20-25-11-8-7-9-12-25)34(49)39-22(3)38(53)54/h7-9,11-12,14-17,21-23,28-32,45,47H,10,13,18-20H2,1-6H3,(H,39,49)(H,40,46)(H,41,48)(H,42,50)(H,53,54)/t22-,23+,28-,29-,30-,31+,32-/m0/s1

> <INCHI_KEY>
ACUOSWBPCVKELZ-SDUBJODWSA-N

> <FORMULA>
C38H52N6O10

> <MOLECULAR_WEIGHT>
752.866

> <EXACT_MASS>
752.374491898

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
79.16956995490077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S,3R)-2-acetamido-3-hydroxybutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-phenylpropanamido]propanoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.3201296380000007

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.501475602450194

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9019206174185967

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937085235939792

> <JCHEM_POLAR_SURFACE_AREA>
234.78

> <JCHEM_REFRACTIVITY>
195.19090000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S,3R)-2-acetamido-3-hydroxybutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-phenylpropanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 33 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
  9 49  1  0
 49 50  1  0
 49 51  1  0
  5 52  1  0
 52 53  1  0
 52 54  1  0
 16 12  1  0
 28 22  1  0
 40 35  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  5 59  1  6
  8 60  1  0
  9 61  1  6
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  6
 19 69  1  0
 20 70  1  6
 21 71  1  0
 21 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  6
 34 82  1  0
 34 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 43 89  1  0
 44 90  1  1
 45 91  1  0
 45 92  1  0
 45 93  1  0
 48 94  1  0
 49 95  1  1
 50 96  1  0
 50 97  1  0
 50 98  1  0
 51 99  1  0
 51100  1  0
 51101  1  0
 52102  1  6
 53103  1  0
 53104  1  0
 53105  1  0
 54106  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.517  -1.909  -0.781  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.047  -2.068  -0.765  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.486  -2.462  -1.828  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.220  -1.804   0.356  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.760  -1.982   0.203  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.254  -0.549   0.029  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.878   0.225   0.829  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.302  -0.214  -0.864  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.319   0.136  -1.785  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.980  -0.497  -1.701  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.499  -0.500  -0.541  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.327  -1.018  -2.791  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.060  -1.315  -4.086  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.566  -2.776  -4.276  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.218  -2.830  -3.578  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.006  -1.347  -3.215  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.184  -1.045  -2.527  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.249  -0.855  -3.303  0.00  0.00           O+0
HETATM   19  N   UNK     0      -1.501  -0.893  -1.167  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.820  -0.502  -0.657  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.735  -1.643  -0.378  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.209  -2.706   0.493  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.929  -2.602   1.799  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.469  -3.676   2.594  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.310  -4.910   1.962  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.855  -6.013   2.719  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.592  -5.028   0.645  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.038  -3.969  -0.118  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.798   0.588   0.311  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.949   0.556   1.239  0.00  0.00           O+0
HETATM   31  N   UNK     0      -3.733   1.692   0.199  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.625   1.694  -0.936  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.805   2.753   1.177  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.546   2.374   2.442  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.931   2.026   2.021  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.289   0.743   1.823  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.548   0.370   1.397  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.471   1.383   1.166  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.085   2.676   1.375  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.829   3.057   1.801  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.595   3.467   1.386  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.640   3.593   0.552  0.00  0.00           O+0
HETATM   43  N   UNK     0      -2.318   4.145   2.641  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.069   4.897   2.777  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.157   4.109   2.561  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.134   6.042   1.776  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.149   6.121   1.045  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.107   6.932   1.709  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.865   1.665  -1.601  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.038   2.568  -1.831  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.775   1.972  -2.578  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.241  -2.606   1.465  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.952  -3.953   1.613  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.499  -1.808   2.584  0.00  0.00           O+0
HETATM   55  H   UNK     0       9.797  -0.828  -0.667  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.955  -2.497   0.039  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.953  -2.277  -1.741  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.650  -1.497   1.235  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.590  -2.579  -0.681  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.428   1.102  -0.529  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.687   0.233  -2.834  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.117  -1.341  -3.945  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.703  -0.667  -4.861  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.427  -2.934  -5.348  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.290  -3.484  -3.806  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.320  -3.384  -2.598  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.585  -3.246  -4.177  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.105  -0.883  -4.309  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.814  -1.082  -0.431  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.284  -0.021  -1.610  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.033  -2.072  -1.381  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.696  -1.279   0.033  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.040  -1.659   2.364  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.234  -3.570   3.634  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.760  -6.885   2.203  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.467  -6.011   0.164  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.263  -4.094  -1.139  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.184   0.754  -0.979  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.410   2.487  -0.806  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.080   1.898  -1.895  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.572   3.489   0.702  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.659   3.302   3.045  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.059   1.613   3.028  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.590  -0.074   1.996  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.863  -0.632   1.235  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.479   1.157   0.822  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.861   3.443   1.175  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.576   4.113   1.950  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.943   4.126   3.444  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.021   5.375   3.762  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.204   3.276   3.323  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.314   3.653   1.585  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.024   4.806   2.820  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.741   6.882   1.186  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.490   1.658  -0.571  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.917   2.104  -2.305  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.724   3.464  -2.465  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.344   3.028  -0.884  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.775   2.046  -2.072  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.767   1.390  -3.495  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.951   3.044  -2.909  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.146  -2.812   1.374  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.417  -4.248   0.634  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.763  -3.926   2.365  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.217  -4.739   1.860  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.416  -2.029   2.926  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   58                                                  
CONECT    5    4    6   52   59                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   60                                                  
CONECT    9    8   10   49   61                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14   62   63                                             
CONECT   14   13   15   64   65                                             
CONECT   15   14   16   66   67                                             
CONECT   16   15   17   12   68                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   69                                                  
CONECT   20   19   21   29   70                                             
CONECT   21   20   22   71   72                                             
CONECT   22   21   23   28                                                  
CONECT   23   22   24   73                                                  
CONECT   24   23   25   74                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   75                                                       
CONECT   27   25   28   76                                                  
CONECT   28   27   22   77                                                  
CONECT   29   20   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   78   79   80                                             
CONECT   33   31   34   41   81                                             
CONECT   34   33   35   82   83                                             
CONECT   35   34   36   40                                                  
CONECT   36   35   37   84                                                  
CONECT   37   36   38   85                                                  
CONECT   38   37   39   86                                                  
CONECT   39   38   40   87                                                  
CONECT   40   39   35   88                                                  
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   89                                                  
CONECT   44   43   45   46   90                                             
CONECT   45   44   91   92   93                                             
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   94                                                       
CONECT   49    9   50   51   95                                             
CONECT   50   49   96   97   98                                             
CONECT   51   49   99  100  101                                             
CONECT   52    5   53   54  102                                             
CONECT   53   52  103  104  105                                             
CONECT   54   52  106                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   51                                                            
CONECT  101   51                                                            
CONECT  102   52                                                            
CONECT  103   53                                                            
CONECT  104   53                                                            
CONECT  105   53                                                            
CONECT  106   54                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  216    0
END

RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
    9.5172   -1.9094   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474   -2.0682   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858   -2.4625   -1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197   -1.8038    0.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -1.9823    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2541   -0.5486    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.2246    0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.2138   -0.8641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.1364   -1.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9795   -0.4968   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -0.4995   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.0178   -2.7910 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.3149   -4.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -2.7759   -4.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -2.8304   -3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.3465   -3.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1836   -1.0454   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.8545   -3.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -0.8930   -1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.5021   -0.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7353   -1.6430   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -2.7058    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -2.6015    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -3.6764    2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -4.9096    1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -6.0128    2.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -5.0278    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -3.9687   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.5884    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    0.5555    1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.6919    0.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252    1.6942   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.7530    1.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5457    2.3739    2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309    2.0257    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    0.7427    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S)-2-[(2S)-2-({[(2S)-1-[(2R)-2-{[(2S,3R)-1,3-dihydroxy-2-[(1-hydroxyethylidene)amino]butylidene]amino}-3-methylbutanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)-N-methylpropanamido]-1-hydroxy-3-phenylpropylidene]amino}propanoate	Generator

Chemical Formula

C₃₈H₅₂N₆O₁₀

Average Mass

752.8660 Da

Monoisotopic Mass

752.37449 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S,3R)-2-acetamido-3-hydroxybutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-phenylpropanamido]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(O)=O

InChI Identifier

InChI=1S/C38H52N6O10/c1-21(2)31(42-35(50)32(23(4)45)40-24(5)46)37(52)44-18-10-13-29(44)33(48)41-28(19-26-14-16-27(47)17-15-26)36(51)43(6)30(20-25-11-8-7-9-12-25)34(49)39-22(3)38(53)54/h7-9,11-12,14-17,21-23,28-32,45,47H,10,13,18-20H2,1-6H3,(H,39,49)(H,40,46)(H,41,48)(H,42,50)(H,53,54)/t22-,23+,28-,29-,30-,31+,32-/m0/s1

InChI Key

ACUOSWBPCVKELZ-SDUBJODWSA-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
Aspergillus ochraceopetaliformis	NPAtlas	31438635

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	1.51	ALOGPS
logP	0.32	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	234.78 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	195.19 m³·mol⁻¹	ChemAxon
Polarizability	79.17 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

NPA026621

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

80564761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683046

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for FJ120DPB (NP0020445)

MOL for NP0020445 (FJ120DPB)

3D MOL for NP0020445 (FJ120DPB)

3D SDF for NP0020445 (FJ120DPB)

3D-SDF for NP0020445 (FJ120DPB)

PDB for NP0020445 (FJ120DPB)

3D PDB for NP0020445 (FJ120DPB)

SMILES for NP0020445 (FJ120DPB)

INCHI for NP0020445 (FJ120DPB)

Structure for NP0020445 (FJ120DPB)

3D Structure for NP0020445 (FJ120DPB)