NP-MRD: Showing NP-Card for Coralmycin A (NP0015703)

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Record Information

Version

2.0

Created at

2021-01-06 00:54:04 UTC

Updated at

2021-07-15 17:20:41 UTC

NP-MRD ID

NP0015703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coralmycin A

Provided By

NPAtlas

Description

Coralmycin A is found in Corallococcus and Corallococcus coralloides. Coralmycin A was first documented in 2021 (PMID: 34212970). Based on a literature review very few articles have been published on 2-hydroxy-4-{[hydroxy(2-hydroxy-4-{4-[(2R,3S)-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(C-hydroxycarbonimidoyl)-3-methoxypropanamido]benzamido}-3-(propan-2-yloxy)phenyl)methylidene]amino}-3-(propan-2-yloxy)benzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107113D          

113117  0  0  0  0            999 V2000
    5.8379   -3.3223   -4.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -1.9289   -5.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756   -1.2869   -4.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0542   -0.4965   -5.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.4193   -5.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -0.6268   -6.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447   -0.8788   -3.1393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1918    0.0479   -2.8375 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754   -0.6137   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4393   -1.8432   -2.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5270    0.0773   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179   -0.2594   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    0.0835   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237    0.8205   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6511    0.9174    0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902    1.6746    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    2.3952    2.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416    1.6678    3.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6834    2.6316    4.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6911    2.5674    4.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.5780    4.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7277    1.4777    5.8772 N   0  3  0  0  0  4  0  0  0  0  0  0
   15.8478    2.2812    6.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6708    0.4727    5.7384 O   0  5  0  0  0  1  0  0  0  0  0  0
   14.5560    0.6322    3.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5998    0.6303    2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149    1.1374    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2118    0.7635   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -0.3414   -2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.8453   -2.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -1.2610   -1.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -1.0254   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -1.8829    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -1.9011    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -1.0558    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -1.1941    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -1.7267   -0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.9835    1.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001   -1.2794    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945   -2.2191    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222   -2.3077   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9990   -1.4091    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2363   -1.3993   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5521   -2.3549   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1078   -0.2536   -0.4142 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2954   -0.1029   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9018   -1.1793   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0617   -0.9082   -2.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5580    0.3679   -2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7699    0.6473   -3.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3207    1.7171   -3.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3413   -0.5073   -4.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8907    1.3827   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4628    2.6817   -2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7760    1.2232   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1160    2.2148   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3382    2.8376    0.6071 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7357    1.8400    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1893    3.6530    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -0.5282    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    0.4050    1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -0.4120    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466    0.5364    2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353    0.2040    3.9465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2207   -0.8483    4.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460    1.4671    4.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -0.2258   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -0.1794   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -3.5827   -5.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -3.4728   -3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923   -3.8366   -5.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -2.2591   -4.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    1.4092   -5.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.1396   -4.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -1.8525   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415    1.0586   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9355   -0.8006   -3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -0.1447   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    0.3755    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275    3.4245    3.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7256    3.3255    5.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2832   -0.1812    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5216   -0.0939    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    1.6841    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    1.0653   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -2.2241   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -2.5089    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -2.5612    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -0.6138    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -2.9652   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3625   -3.0493   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7806    0.4994    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5903   -2.1860   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5562   -1.7370   -3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4766   -1.3038   -3.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9981    3.4692   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2770    3.4632    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4709    2.3420    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1413    0.9348    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8575    1.6375    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5311    4.3159    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7900    4.2680    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    3.0262    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8998    1.2782    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451   -0.3157    3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.4568    4.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -1.6872    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -1.3341    5.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    1.7388    5.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    1.3679    5.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    2.3140    4.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    0.4865   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    0.4961   -2.3089 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
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
  7 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
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 28 11  1  0  0  0  0
 68 32  1  0  0  0  0
 26 18  1  0  0  0  0
 62 39  1  0  0  0  0
 55 46  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  1 71  1  0  0  0  0
  3 72  1  1  0  0  0
  5 73  1  0  0  0  0
  5 74  1  0  0  0  0
  7 75  1  1  0  0  0
  8 76  1  0  0  0  0
 12 77  1  0  0  0  0
 13 78  1  0  0  0  0
 15 79  1  0  0  0  0
 19 80  1  0  0  0  0
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 25 82  1  0  0  0  0
 26 83  1  0  0  0  0
 27 84  1  0  0  0  0
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 41 91  1  0  0  0  0
 45 92  1  0  0  0  0
 47 93  1  0  0  0  0
 48 94  1  0  0  0  0
 52 95  1  0  0  0  0
 54 96  1  0  0  0  0
 57 97  1  6  0  0  0
 58 98  1  0  0  0  0
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 58100  1  0  0  0  0
 59101  1  0  0  0  0
 59102  1  0  0  0  0
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 61104  1  0  0  0  0
 64105  1  6  0  0  0
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 65108  1  0  0  0  0
 66109  1  0  0  0  0
 66110  1  0  0  0  0
 66111  1  0  0  0  0
 67112  1  0  0  0  0
 68113  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
    5.8379   -3.3223   -4.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -1.9289   -5.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756   -1.2869   -4.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0542   -0.4965   -5.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.4193   -5.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -0.6268   -6.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447   -0.8788   -3.1393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1918    0.0479   -2.8375 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754   -0.6137   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4393   -1.8432   -2.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5270    0.0773   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179   -0.2594   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    0.0835   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237    0.8205   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6511    0.9174    0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902    1.6746    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    2.3952    2.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416    1.6678    3.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6834    2.6316    4.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6911    2.5674    4.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.5780    4.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7277    1.4777    5.8772 N   0  0  0  0  0  4  0  0  0  0  0  0
   15.8478    2.2812    6.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6708    0.4727    5.7384 O   0  0  0  0  0  1  0  0  0  0  0  0
   14.5560    0.6322    3.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0
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 31 32  1  0
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 35 36  1  0
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 57 97  1  6
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 65107  1  0
 65108  1  0
 66109  1  0
 66110  1  0
 66111  1  0
 67112  1  0
 68113  1  0
M  CHG  2  22   1  24  -1
M  END


  Mrv1652307042107113D          

113117  0  0  0  0            999 V2000
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 66109  1  0  0  0  0
 66110  1  0  0  0  0
 66111  1  0  0  0  0
 67112  1  0  0  0  0
 68113  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
NP0015703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])C([H])=C(N([H])C(=O)C3=C([H])C([H])=C(N([H])C(=O)[C@]([H])(N([H])C(=O)C4=C([H])C([H])=C(N([H])C(=O)C5=C([H])C([H])=C(C([H])=C5[H])[N+]([O-])=O)C([H])=C4[H])[C@]([H])(OC([H])([H])[H])C(=O)N([H])[H])C([H])=C3[H])C(OC([H])(C([H])([H])[H])C([H])([H])[H])=C2O[H])C(OC([H])(C([H])([H])[H])C([H])([H])[H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H45N7O15/c1-22(2)67-37-32(20-18-30(35(37)54)44(60)51-33-21-19-31(46(62)63)36(55)38(33)68-23(3)4)50-42(58)24-6-14-28(15-7-24)49-45(61)34(39(66-5)40(47)56)52-43(59)25-8-12-27(13-9-25)48-41(57)26-10-16-29(17-11-26)53(64)65/h6-23,34,39,54-55H,1-5H3,(H2,47,56)(H,48,57)(H,49,61)(H,50,58)(H,51,60)(H,52,59)(H,62,63)/t34-,39+/m1/s1

> <INCHI_KEY>
QUGQHCSHBGAXCK-BYHBGFKFSA-N

> <FORMULA>
C46H45N7O15

> <MOLECULAR_WEIGHT>
935.9

> <EXACT_MASS>
935.297363777

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
98.06772591289757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(4-{[(1R)-2-carbamoyl-1-({4-[(4-{[4-carboxy-3-hydroxy-2-(propan-2-yloxy)phenyl]carbamoyl}-3-hydroxy-2-(propan-2-yloxy)phenyl)carbamoyl]phenyl}carbamoyl)-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenyl}nitro)-lambda1-oxidanyl

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.155339442000001

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.111330319067369

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.657652689026064

> <JCHEM_PKA_STRONGEST_BASIC>
-5.426713849243849

> <JCHEM_POLAR_SURFACE_AREA>
337.18000000000006

> <JCHEM_REFRACTIVITY>
248.23610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(4-{[(1R)-2-carbamoyl-1-{[4-({4-[(4-carboxy-3-hydroxy-2-isopropoxyphenyl)carbamoyl]-3-hydroxy-2-isopropoxyphenyl}carbamoyl)phenyl]carbamoyl}-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenylnitro}-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
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   11.8526   -0.1447   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    0.3755    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275    3.4245    3.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7256    3.3255    5.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2832   -0.1812    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5216   -0.0939    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    1.6841    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    1.0653   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -2.2241   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -2.5089    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -2.5612    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -0.6138    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -2.9652   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3625   -3.0493   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7806    0.4994    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5903   -2.1860   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5562   -1.7370   -3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4766   -1.3038   -3.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9981    3.4692   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2770    3.4632    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4709    2.3420    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1413    0.9348    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8575    1.6375    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5311    4.3159    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7900    4.2680    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    3.0262    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8998    1.2782    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451   -0.3157    3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.4568    4.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -1.6872    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -1.3341    5.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    1.7388    5.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    1.3679    5.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    2.3140    4.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    0.4865   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    0.4961   -2.3089 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
  4  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 49 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 42 60  1  0
 60 61  1  0
 60 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 35 67  1  0
 67 68  2  0
 28 11  1  0
 68 32  1  0
 26 18  1  0
 62 39  1  0
 55 46  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  3 72  1  1
  5 73  1  0
  5 74  1  0
  7 75  1  1
  8 76  1  0
 12 77  1  0
 13 78  1  0
 15 79  1  0
 19 80  1  0
 20 81  1  0
 25 82  1  0
 26 83  1  0
 27 84  1  0
 28 85  1  0
 31 86  1  0
 33 87  1  0
 34 88  1  0
 38 89  1  0
 40 90  1  0
 41 91  1  0
 45 92  1  0
 47 93  1  0
 48 94  1  0
 52 95  1  0
 54 96  1  0
 57 97  1  6
 58 98  1  0
 58 99  1  0
 58100  1  0
 59101  1  0
 59102  1  0
 59103  1  0
 61104  1  0
 64105  1  6
 65106  1  0
 65107  1  0
 65108  1  0
 66109  1  0
 66110  1  0
 66111  1  0
 67112  1  0
 68113  1  0
M  CHG  2  22   1  24  -1
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       5.838  -3.322  -4.877  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.929  -1.929  -5.213  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.876  -1.287  -4.487  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.054  -0.497  -5.367  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.020   0.419  -5.106  0.00  0.00           N+0
HETATM    6  O   UNK     0       4.286  -0.627  -6.653  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.145  -0.879  -3.139  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.192   0.048  -2.837  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.375  -0.614  -2.357  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.439  -1.843  -2.397  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.527   0.077  -1.766  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.818  -0.259  -2.097  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.780   0.084  -1.301  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.624   0.821  -0.040  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.651   0.917   0.861  0.00  0.00           N+0
HETATM   16  C   UNK     0      11.590   1.675   2.045  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.567   2.395   2.277  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.642   1.668   3.034  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.683   2.632   4.017  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.691   2.567   4.971  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.640   1.578   4.967  0.00  0.00           C+0
HETATM   22  N   UNK     0      15.728   1.478   5.877  0.00  0.00           N+1
HETATM   23  O   UNK     0      15.848   2.281   6.797  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.671   0.473   5.738  0.00  0.00           O-1
HETATM   25  C   UNK     0      14.556   0.632   3.969  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.600   0.630   2.995  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.315   1.137   0.222  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.212   0.764  -0.659  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.933  -0.341  -2.421  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.551   0.845  -2.515  0.00  0.00           O+0
HETATM   31  N   UNK     0       3.243  -1.261  -1.630  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.017  -1.025  -0.961  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.591  -1.883   0.118  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.359  -1.901   0.587  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.595  -1.056   0.021  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.989  -1.194   0.302  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.545  -1.727  -0.876  0.00  0.00           O+0
HETATM   38  N   UNK     0      -2.897  -0.984   1.271  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.300  -1.279   1.041  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.694  -2.219   0.143  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.022  -2.308  -0.244  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.999  -1.409   0.292  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.236  -1.399  -0.462  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.552  -2.355  -1.182  0.00  0.00           O+0
HETATM   45  N   UNK     0      -9.108  -0.254  -0.414  0.00  0.00           N+0
HETATM   46  C   UNK     0     -10.295  -0.103  -1.144  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.902  -1.179  -1.752  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.062  -0.908  -2.513  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.558   0.368  -2.634  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.770   0.647  -3.420  0.00  0.00           C+0
HETATM   51  O   UNK     0     -14.321   1.717  -3.606  0.00  0.00           O+0
HETATM   52  O   UNK     0     -14.341  -0.507  -4.009  0.00  0.00           O+0
HETATM   53  C   UNK     0     -11.891   1.383  -1.988  0.00  0.00           C+0
HETATM   54  O   UNK     0     -12.463   2.682  -2.163  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.776   1.223  -1.242  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.116   2.215  -0.599  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.338   2.838   0.607  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.736   1.840   1.732  0.00  0.00           C+0
HETATM   59  C   UNK     0      -9.189   3.653   1.077  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.531  -0.528   1.182  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.504   0.405   1.811  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.239  -0.412   1.593  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.847   0.536   2.562  0.00  0.00           O+0
HETATM   64  C   UNK     0      -5.135   0.204   3.946  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.221  -0.848   4.487  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.146   1.467   4.734  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.217  -0.226  -0.989  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.100  -0.179  -1.513  0.00  0.00           C+0
HETATM   69  H   UNK     0       4.831  -3.583  -5.263  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.935  -3.473  -3.813  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.592  -3.837  -5.454  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.189  -2.259  -4.267  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.070   1.409  -5.453  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.172   0.140  -4.588  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.375  -1.853  -2.503  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.141   1.059  -2.910  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.935  -0.801  -3.041  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.853  -0.145  -1.470  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.539   0.376   0.605  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.928   3.425   3.998  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.726   3.325   5.731  0.00  0.00           H+0
HETATM   82  H   UNK     0      15.283  -0.181   3.932  0.00  0.00           H+0
HETATM   83  H   UNK     0      13.522  -0.094   2.224  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.983   1.684   1.085  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.242   1.065  -0.361  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.673  -2.224  -1.474  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.395  -2.509   0.520  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.047  -2.561   1.431  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.673  -0.614   2.214  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.013  -2.965  -0.305  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.362  -3.049  -0.947  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.781   0.499   0.215  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.590  -2.186  -1.726  0.00  0.00           H+0
HETATM   94  H   UNK     0     -12.556  -1.737  -3.021  0.00  0.00           H+0
HETATM   95  H   UNK     0     -14.477  -1.304  -3.382  0.00  0.00           H+0
HETATM   96  H   UNK     0     -11.998   3.469  -1.733  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.277   3.463   0.531  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.471   2.342   2.395  0.00  0.00           H+0
HETATM   99  H   UNK     0     -11.141   0.935   1.309  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.857   1.638   2.346  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.531   4.316   1.933  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.790   4.268   0.268  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.382   3.026   1.577  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.900   1.278   2.061  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.145  -0.316   3.876  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.219  -0.457   4.755  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.152  -1.687   3.710  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.652  -1.334   5.377  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.099   1.739   5.034  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.826   1.368   5.594  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.470   2.314   4.043  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.922   0.487  -1.448  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.297   0.496  -2.309  0.00  0.00           H+0
CONECT    1    2   69   70   71                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    7   72                                             
CONECT    4    3    5    6                                                  
CONECT    5    4   73   74                                                  
CONECT    6    4                                                            
CONECT    7    3    8   29   75                                             
CONECT    8    7    9   76                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   28                                                  
CONECT   12   11   13   77                                                  
CONECT   13   12   14   78                                                  
CONECT   14   13   15   27                                                  
CONECT   15   14   16   79                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20   80                                                  
CONECT   20   19   21   81                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   82                                                  
CONECT   26   25   18   83                                                  
CONECT   27   14   28   84                                                  
CONECT   28   27   11   85                                                  
CONECT   29    7   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   86                                                  
CONECT   32   31   33   68                                                  
CONECT   33   32   34   87                                                  
CONECT   34   33   35   88                                                  
CONECT   35   34   36   67                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   89                                                  
CONECT   39   38   40   62                                                  
CONECT   40   39   41   90                                                  
CONECT   41   40   42   91                                                  
CONECT   42   41   43   60                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   92                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48   93                                                  
CONECT   48   47   49   94                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   95                                                       
CONECT   53   49   54   55                                                  
CONECT   54   53   96                                                       
CONECT   55   53   56   46                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59   97                                             
CONECT   58   57   98   99  100                                             
CONECT   59   57  101  102  103                                             
CONECT   60   42   61   62                                                  
CONECT   61   60  104                                                       
CONECT   62   60   63   39                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66  105                                             
CONECT   65   64  106  107  108                                             
CONECT   66   64  109  110  111                                             
CONECT   67   35   68  112                                                  
CONECT   68   67   32  113                                                  
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    3                                                            
CONECT   73    5                                                            
CONECT   74    5                                                            
CONECT   75    7                                                            
CONECT   76    8                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   15                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   31                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   38                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   45                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
CONECT   95   52                                                            
CONECT   96   54                                                            
CONECT   97   57                                                            
CONECT   98   58                                                            
CONECT   99   58                                                            
CONECT  100   58                                                            
CONECT  101   59                                                            
CONECT  102   59                                                            
CONECT  103   59                                                            
CONECT  104   61                                                            
CONECT  105   64                                                            
CONECT  106   65                                                            
CONECT  107   65                                                            
CONECT  108   65                                                            
CONECT  109   66                                                            
CONECT  110   66                                                            
CONECT  111   66                                                            
CONECT  112   67                                                            
CONECT  113   68                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  234    0
END

RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
    5.8379   -3.3223   -4.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -1.9289   -5.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
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 65107  1  0
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 68113  1  0
M  CHG  2  22   1  24  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Hydroxy-4-{[hydroxy(2-hydroxy-4-{4-[(2R,3S)-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(C-hydroxycarbonimidoyl)-3-methoxypropanamido]benzamido}-3-(propan-2-yloxy)phenyl)methylidene]amino}-3-(propan-2-yloxy)benzoate	Generator

Chemical Formula

C₄₆H₄₅N₇O₁₅

Average Mass

935.9000 Da

Monoisotopic Mass

935.29736 Da

IUPAC Name

({4-[(4-{[(1R)-2-carbamoyl-1-({4-[(4-{[4-carboxy-3-hydroxy-2-(propan-2-yloxy)phenyl]carbamoyl}-3-hydroxy-2-(propan-2-yloxy)phenyl)carbamoyl]phenyl}carbamoyl)-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenyl}nitro)-lambda1-oxidanyl

Traditional Name

{4-[(4-{[(1R)-2-carbamoyl-1-{[4-({4-[(4-carboxy-3-hydroxy-2-isopropoxyphenyl)carbamoyl]-3-hydroxy-2-isopropoxyphenyl}carbamoyl)phenyl]carbamoyl}-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenylnitro}-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

CO[C@@H]([C@@H](NC(=O)C1=CC=C(NC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1)C(=O)NC1=CC=C(C=C1)C(=O)NC1=C(OC(C)C)C(O)=C(C=C1)C(=O)NC1=C(OC(C)C)C(O)=C(C=C1)C(O)=O)C(N)=O

InChI Identifier

InChI=1S/C46H45N7O15/c1-22(2)67-37-32(20-18-30(35(37)54)44(60)51-33-21-19-31(46(62)63)36(55)38(33)68-23(3)4)50-42(58)24-6-14-28(15-7-24)49-45(61)34(39(66-5)40(47)56)52-43(59)25-8-12-27(13-9-25)48-41(57)26-10-16-29(17-11-26)53(64)65/h6-23,34,39,54-55H,1-5H3,(H2,47,56)(H,48,57)(H,49,61)(H,50,58)(H,51,60)(H,52,59)(H,62,63)/t34-,39+/m1/s1

InChI Key

QUGQHCSHBGAXCK-BYHBGFKFSA-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
Corallococcus	NPAtlas	27598688
Corallococcus coralloides	LOTUS Database	35616633

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	4.26	ALOGPS
logP	5.16	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	337.18 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	248.24 m³·mol⁻¹	ChemAxon
Polarizability	98.07 Å³	ChemAxon
Number of Rings	5	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

NPA022029

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589627

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hawkins PME, Liu DY, Linington RG, Payne RJ: Solid-phase synthesis of coralmycin A/epi-coralmycin A and desmethoxycoralmycin A. Org Biomol Chem. 2021 Jul 21;19(28):6291-6300. doi: 10.1039/d1ob01062j. [PubMed:34212970 ]

Showing NP-Card for Coralmycin A (NP0015703)

MOL for NP0015703 (Coralmycin A)

3D MOL for NP0015703 (Coralmycin A)

3D SDF for NP0015703 (Coralmycin A)

3D-SDF for NP0015703 (Coralmycin A)

PDB for NP0015703 (Coralmycin A)

3D PDB for NP0015703 (Coralmycin A)

SMILES for NP0015703 (Coralmycin A)

INCHI for NP0015703 (Coralmycin A)

Structure for NP0015703 (Coralmycin A)

3D Structure for NP0015703 (Coralmycin A)