NP-MRD: Showing NP-Card for Microginin 550 (NP0021006)

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Record Information

Version

2.0

Created at

2021-01-06 06:19:13 UTC

Updated at

2021-07-15 17:35:12 UTC

NP-MRD ID

NP0021006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin 550

Provided By

NPAtlas

Description

Microginin 550 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Microginin 550 is found in Gymnothorax unicolor and Unknown sp.. Based on a literature review very few articles have been published on Microginin 550.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107563D          

 81 82  0  0  0  0            999 V2000
    9.9787    2.0871    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    2.8961   -0.4644 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5632    2.7863    0.3376 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5204    3.6057   -0.3490 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1925    3.5872    0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6796    2.1825    0.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3194    2.1222    1.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8264    0.7203    1.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7779   -0.0861    1.9462 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.5694    0.0559   -0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6580    0.7831   -0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.3142    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -2.1210    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.7673   -0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -3.0968   -0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1718   -3.9457   -1.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2457   -5.2530   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7383   -2.3081    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -3.5883    0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -4.3230   -0.6038 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0563   -4.6995    1.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2120   -3.4863    1.5046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9381   -2.2208    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -1.9745    2.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -1.2906    0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353   -0.0684    0.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0864    0.0197   -1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8900    1.2504   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2665    3.5367   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4078    4.6251   -1.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530    2.3018   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2222    1.2148   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    1.1034    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.9532    0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    2.3585    0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8581    1.9761    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.6032   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244    1.0688   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    2.5118   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050    3.9546   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306    3.2007    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8809    4.6478   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3596    1.4723    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5426    2.4384    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8536    0.6830    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -0.5674    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -0.7390    2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    0.0280   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.6353   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.1015   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -3.5864    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -3.6074   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -4.1136   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -5.8115   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -4.5916   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -3.7376   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -6.0577   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -6.1048    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -4.3903    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -5.3273    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -3.4809    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -1.4701   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624   -0.0984    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3367   -0.0545   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    2.4806   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4035    5.2453   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0693    2.2364   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1393    2.9929    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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  2  0  0  0  0
 12 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
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 25 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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 28 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 24 20  1  0  0  0  0
 36 30  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
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  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
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  6 51  1  0  0  0  0
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  7 53  1  0  0  0  0
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M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
    9.9787    2.0871    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    2.8961   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632    2.7863    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    3.6057   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925    3.5872    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    2.1825    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    2.1222    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    0.7203    1.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7779   -0.0861    1.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    0.0559   -0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6580    0.7831   -0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.3142    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -2.1210    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.7673   -0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -3.0968   -0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1718   -3.9457   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -5.2530   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2140   -4.1136   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0017   -5.3273    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8852   -1.4701   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624   -0.0984    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -0.8571   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -0.0545   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    2.4806   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    4.4853   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4035    5.2453   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0693    2.2364   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6043    0.3012   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    2.9929    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 28 37  1  0
 37 38  2  0
 37 39  1  0
 24 20  1  0
 36 30  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  1
  9 56  1  0
  9 57  1  0
 10 58  1  6
 11 59  1  0
 14 60  1  0
 15 61  1  1
 16 62  1  0
 16 63  1  0
 17 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  1
 27 72  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 31 76  1  0
 32 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 39 81  1  0
M  END


  Mrv1652307042107563D          

 81 82  0  0  0  0            999 V2000
    9.9787    2.0871    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    2.8961   -0.4644 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5632    2.7863    0.3376 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5204    3.6057   -0.3490 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1925    3.5872    0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6796    2.1825    0.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3194    2.1222    1.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8264    0.7203    1.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7779   -0.0861    1.9462 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.5694    0.0559   -0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6580    0.7831   -0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.3142    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -2.1210    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.7673   -0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -3.0968   -0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1718   -3.9457   -1.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2457   -5.2530   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -3.0440    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -2.3081    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -3.5883    0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -4.3230   -0.6038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5247   -5.4833    0.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0563   -4.6995    1.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2120   -3.4863    1.5046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9381   -2.2208    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -1.9745    2.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -1.2906    0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353   -0.0684    0.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0864    0.0197   -1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8900    1.2504   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    2.4421   -1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    3.5367   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    3.4893   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4078    4.6251   -1.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530    2.3018   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2222    1.2148   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    1.1034    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.9532    0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    2.3585    0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8581    1.9761    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.6032   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244    1.0688   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    2.5118   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050    3.9546   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306    3.2007    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    1.7163    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809    4.6478   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797    3.1610   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    4.1617   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    4.0047    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    1.4723    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.7850   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    2.4384    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    2.8564    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    0.6830    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -0.5674    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -0.7390    2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    0.0280   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.6353   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.1015   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -3.5864    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -3.6074   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -4.1136   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -5.8115   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -4.5916   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -3.7376   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -6.0577   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -6.1048    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -4.3903    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -5.3273    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -3.4809    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -1.4701   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624   -0.0984    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -0.8571   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -0.0545   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    2.4806   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    4.4853   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4035    5.2453   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0693    2.2364   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6043    0.3012   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    2.9929    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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  2  0  0  0  0
 12 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
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 25 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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 28 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 24 20  1  0  0  0  0
 36 30  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  1  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  6  0  0  0
 11 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  1  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  1  0  0  0
 27 72  1  0  0  0  0
 28 73  1  1  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021006

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N4O8/c1-2-3-4-5-6-8-19(28)23(34)25(36)30-21(16-32)26(37)31-14-7-9-22(31)24(35)29-20(27(38)39)15-17-10-12-18(33)13-11-17/h10-13,19-23,32-34H,2-9,14-16,28H2,1H3,(H,29,35)(H,30,36)(H,38,39)/t19-,20+,21+,22+,23-/m0/s1

> <INCHI_KEY>
IHGGTMZLAXZULN-UHFFFAOYSA-N

> <FORMULA>
C27H42N4O8

> <MOLECULAR_WEIGHT>
550.653

> <EXACT_MASS>
550.300264328

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.113230895529455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2R)-1-[(2R)-2-[(2S,3S)-3-amino-2-hydroxydecanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-1.758596793707899

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.5772534047794

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3194570856982546

> <JCHEM_PKA_STRONGEST_BASIC>
8.702371644348904

> <JCHEM_POLAR_SURFACE_AREA>
202.51999999999998

> <JCHEM_REFRACTIVITY>
141.7137

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R)-1-[(2R)-2-[(2S,3S)-3-amino-2-hydroxydecanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
    9.9787    2.0871    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    2.8961   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632    2.7863    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    3.6057   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925    3.5872    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    2.1825    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    2.1222    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    0.7203    1.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7779   -0.0861    1.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    0.0559   -0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6580    0.7831   -0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.3142    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -2.1210    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.7673   -0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -3.0968   -0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1718   -3.9457   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -5.2530   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -3.0440    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -2.3081    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -3.5883    0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -4.3230   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -5.4833    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -4.6995    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -3.4863    1.5046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9381   -2.2208    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -1.9745    2.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -1.2906    0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353   -0.0684    0.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0864    0.0197   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900    1.2504   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    2.4421   -1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    3.5367   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    3.4893   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4078    4.6251   -1.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530    2.3018   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2222    1.2148   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    1.1034    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.9532    0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    2.3585    0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8581    1.9761    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.6032   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244    1.0688   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    2.5118   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050    3.9546   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306    3.2007    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    1.7163    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809    4.6478   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797    3.1610   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    4.1617   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    4.0047    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    1.4723    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.7850   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    2.4384    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    2.8564    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    0.6830    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -0.5674    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -0.7390    2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    0.0280   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.6353   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.1015   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -3.5864    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -3.6074   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -4.1136   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -5.8115   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -4.5916   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -3.7376   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -6.0577   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -6.1048    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -4.3903    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -5.3273    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -3.4809    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -1.4701   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624   -0.0984    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -0.8571   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -0.0545   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    2.4806   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    4.4853   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4035    5.2453   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0693    2.2364   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6043    0.3012   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    2.9929    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
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 10 12  1  0
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 12 14  1  0
 14 15  1  0
 15 16  1  0
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 20 21  1  0
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 25 27  1  0
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 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
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 35 36  2  0
 28 37  1  0
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 37 39  1  0
 24 20  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
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  3 45  1  0
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  7 53  1  0
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  8 55  1  1
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  9 57  1  0
 10 58  1  6
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 24 71  1  1
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 28 73  1  1
 29 74  1  0
 29 75  1  0
 31 76  1  0
 32 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 39 81  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       9.979   2.087   0.163  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.852   2.896  -0.464  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.563   2.786   0.338  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.520   3.606  -0.349  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.192   3.587   0.354  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680   2.183   0.425  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.319   2.122   1.125  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.826   0.720   1.195  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.778  -0.086   1.946  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.569   0.056  -0.116  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.658   0.783  -0.909  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.045  -1.314   0.099  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.696  -2.121   0.803  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.823  -1.767  -0.461  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.275  -3.097  -0.276  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.172  -3.946  -1.459  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.246  -5.253  -1.112  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.958  -3.044   0.529  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.738  -2.308   1.610  0.00  0.00           O+0
HETATM   20  N   UNK     0      -2.220  -3.588   0.365  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.977  -4.323  -0.604  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.525  -5.483   0.250  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.056  -4.699   1.427  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.212  -3.486   1.505  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.938  -2.221   1.303  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.876  -1.974   2.105  0.00  0.00           O+0
HETATM   27  N   UNK     0      -3.651  -1.291   0.289  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.435  -0.068   0.177  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.086   0.020  -1.176  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.890   1.250  -1.308  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.452   2.442  -1.818  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.266   3.537  -1.900  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.596   3.489  -1.462  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.408   4.625  -1.557  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.053   2.302  -0.947  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.222   1.215  -0.873  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.615   1.103   0.541  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.411   0.953   0.838  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.166   2.358   0.558  0.00  0.00           O+0
HETATM   40  H   UNK     0       9.858   1.976   1.247  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.921   2.603  -0.083  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.024   1.069  -0.313  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.627   2.512  -1.484  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.105   3.955  -0.569  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.731   3.201   1.347  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.295   1.716   0.433  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.881   4.648  -0.457  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.380   3.161  -1.371  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.472   4.162  -0.279  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.250   4.005   1.379  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.360   1.472   0.928  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.504   1.785  -0.602  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.543   2.438   2.185  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.616   2.856   0.736  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.854   0.683   1.769  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.456  -0.567   1.316  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.301  -0.739   2.611  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.518   0.028  -0.731  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.470   1.635  -0.428  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.283  -1.101  -1.044  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.039  -3.586   0.444  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.514  -3.607  -2.247  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.214  -4.114  -1.870  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.078  -5.811  -1.891  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.571  -4.592  -1.542  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.958  -3.738  -0.827  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.284  -6.058  -0.284  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.686  -6.105   0.633  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.110  -4.390   1.238  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.002  -5.327   2.349  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.658  -3.481   2.440  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.885  -1.470  -0.378  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.262  -0.098   0.948  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.770  -0.857  -1.267  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.337  -0.055  -1.997  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.410   2.481  -2.164  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.907   4.485  -2.309  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.403   5.245  -0.761  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.069   2.236  -0.604  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.604   0.301  -0.466  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.139   2.993   1.342  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4   45   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   10   55                                             
CONECT    9    8   56   57                                                  
CONECT   10    8   11   12   58                                             
CONECT   11   10   59                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   60                                                  
CONECT   15   14   16   18   61                                             
CONECT   16   15   17   62   63                                             
CONECT   17   16   64                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22   65   66                                             
CONECT   22   21   23   67   68                                             
CONECT   23   22   24   69   70                                             
CONECT   24   23   25   20   71                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   72                                                  
CONECT   28   27   29   37   73                                             
CONECT   29   28   30   74   75                                             
CONECT   30   29   31   36                                                  
CONECT   31   30   32   76                                                  
CONECT   32   31   33   77                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   78                                                       
CONECT   35   33   36   79                                                  
CONECT   36   35   30   80                                                  
CONECT   37   28   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   81                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   39                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

RDKit          3D

81 82  0  0  0  0  0  0  0  0999 V2000
    9.9787    2.0871    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    2.8961   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632    2.7863    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    3.6057   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925    3.5872    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    2.1825    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    2.1222    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    0.7203    1.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7779   -0.0861    1.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    0.0559   -0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6580    0.7831   -0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.3142    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -2.1210    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.7673   -0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -3.0968   -0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1718   -3.9457   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -5.2530   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -3.0440    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -2.3081    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -3.5883    0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -4.3230   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -5.4833    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -4.6995    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -3.4863    1.5046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9381   -2.2208    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -1.9745    2.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -1.2906    0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353   -0.0684    0.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0864    0.0197   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900    1.2504   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    2.4421   -1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    3.5367   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    3.4893   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4078    4.6251   -1.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530    2.3018   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2222    1.2148   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    1.1034    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.9532    0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    2.3585    0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8581    1.9761    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.6032   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244    1.0688   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    2.5118   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050    3.9546   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306    3.2007    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    1.7163    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809    4.6478   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797    3.1610   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    4.1617   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    4.0047    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    1.4723    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.7850   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    2.4384    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    2.8564    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    0.6830    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -0.5674    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -0.7390    2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    0.0280   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.6353   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.1015   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -3.5864    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -3.6074   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -4.1136   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -5.8115   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -4.5916   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -3.7376   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -6.0577   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -6.1048    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -4.3903    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -5.3273    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -3.4809    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -1.4701   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624   -0.0984    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -0.8571   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -0.0545   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    2.4806   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    4.4853   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4035    5.2453   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0693    2.2364   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6043    0.3012   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    2.9929    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8 10  1  0
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 35 36  2  0
 28 37  1  0
 37 38  2  0
 37 39  1  0
 24 20  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
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  3 45  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[(1-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-3-hydroxypropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₂₇H₄₂N₄O₈

Average Mass

550.6530 Da

Monoisotopic Mass

550.30026 Da

IUPAC Name

(2R)-2-{[(2R)-1-[(2R)-2-[(2S,3S)-3-amino-2-hydroxydecanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2R)-2-{[(2R)-1-[(2R)-2-[(2S,3S)-3-amino-2-hydroxydecanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(N)C(O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C27H42N4O8/c1-2-3-4-5-6-8-19(28)23(34)25(36)30-21(16-32)26(37)31-14-7-9-22(31)24(35)29-20(27(38)39)15-17-10-12-18(33)13-11-17/h10-13,19-23,32-34H,2-9,14-16,28H2,1H3,(H,29,35)(H,30,36)(H,38,39)

InChI Key

IHGGTMZLAXZULN-UHFFFAOYSA-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
Gymnothorax unicolor	LOTUS Database	35616633
Unknown sp.	NPAtlas	32059332

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-2.3	ALOGPS
logP	-1.8	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	8.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.52 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	141.71 m³·mol⁻¹	ChemAxon
Polarizability	59.11 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

NPAtlas ID

NPA028941

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

146684952

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microginin 550 (NP0021006)

MOL for NP0021006 (Microginin 550)

3D MOL for NP0021006 (Microginin 550)

3D SDF for NP0021006 (Microginin 550)

3D-SDF for NP0021006 (Microginin 550)

PDB for NP0021006 (Microginin 550)

3D PDB for NP0021006 (Microginin 550)

SMILES for NP0021006 (Microginin 550)

INCHI for NP0021006 (Microginin 550)

Structure for NP0021006 (Microginin 550)

3D Structure for NP0021006 (Microginin 550)