NP-MRD: Showing NP-Card for erythrazole A (NP0040982)

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Record Information

Version

1.0

Created at

2021-06-20 23:00:22 UTC

Updated at

2021-06-30 00:15:14 UTC

NP-MRD ID

NP0040982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erythrazole A

Provided By

JEOL Database JEOL Logo

Description

erythrazole A is found in Erythrobacter sp. It was first documented in 2011 (Hu, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101003D          

 83 84  0  0  0  0            999 V2000
    3.9750   -2.2934    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -0.8737    1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.2122    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -0.8061   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.0008   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.4823   -2.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    0.5264   -3.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.3231   -4.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.2091   -4.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -1.0099   -4.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -1.4863   -5.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1113    2.0814   -2.4584 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    1.3898   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
    3.9750   -2.2934    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -0.8737    1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.2122    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -0.8061   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.0008   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.4823   -2.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    0.5264   -3.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.3231   -4.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.2091   -4.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -1.0099   -4.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3291   -0.9609    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -2.5350    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -2.3597    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -4.4631    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -4.0710   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423   -3.6685   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -3.6395   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851   -6.0624   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.6623   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -7.3881   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -6.2525   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -7.7480   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -7.5646   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   -4.9748   -3.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    0.9842    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  2  0
 40  3  2  0
 30 32  1  0
 17 18  1  0
 32 33  1  0
 16  5  1  0
 33 34  1  0
 18 19  1  0
 34 35  1  0
  4  5  2  0
 35 37  1  0
 19 20  2  0
 37 38  2  0
 37 39  1  0
 20 22  1  0
 35 36  1  0
 16 17  2  0
 30 31  1  0
 22 23  1  0
 25 26  1  0
  3  4  1  0
 20 21  1  0
 23 24  1  0
 40 41  1  0
 17 40  1  0
  3  2  1  0
 24 25  2  0
  7  8  1  0
  5  6  1  0
  8  9  2  0
 25 27  1  0
  8 10  1  0
  6  7  2  0
 10 11  1  0
 27 28  1  0
 11 12  1  0
  7 15  1  0
 12 14  1  0
 28 29  1  0
 12 13  2  0
 15 16  1  0
  2  1  1  0
  4 45  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 39 82  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 41 83  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END


  Mrv1652306212101003D          

 83 84  0  0  0  0            999 V2000
    3.9750   -2.2934    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -0.8737    1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.2122    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -0.8061   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.0008   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.4823   -2.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    0.5264   -3.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.3231   -4.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.2091   -4.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -1.0099   -4.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -1.4863   -5.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3488   -2.9422   -5.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -3.7250   -4.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -3.3212   -5.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    2.0814   -2.4584 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    1.3898   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.0311   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    3.5243    0.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2132    3.9056    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    4.7345    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    5.5276   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    4.9283    1.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3071    4.4609    0.5194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3304    2.9803    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    2.3665   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    3.0959   -2.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    0.8528   -1.1192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0961   -0.0242    0.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2064   -1.4883   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216   -2.3707    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -2.0312    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753   -3.8256   -0.3303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0734   -4.1257   -1.4514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3408   -5.6174   -1.7080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1762   -6.4973   -2.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3125   -7.0364   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -5.8114   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -5.4741   -4.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -5.5253   -2.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.1793    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    1.7373    2.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -2.7279    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -2.6075    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -2.6666    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.8768   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -1.6826   -3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.3938   -6.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -0.8896   -5.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -4.2346   -5.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    3.8583    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    4.0340   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.4057    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    6.5707   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    5.5457   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    5.1199   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    4.4160    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    5.9952    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    4.6760    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    5.0693   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    2.3731    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    2.7139   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    2.9365   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    4.1726   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142    0.5534   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.6235   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    0.2116    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.1874    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -1.8374   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -0.9609    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -2.5350    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -2.3597    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -4.4631    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -4.0710   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423   -3.6685   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -3.6395   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851   -6.0624   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.6623   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -7.3881   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -6.2525   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -7.7480   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -7.5646   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   -4.9748   -3.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    0.9842    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  2  0  0  0  0
 40  3  2  0  0  0  0
 30 32  1  0  0  0  0
 17 18  1  0  0  0  0
 32 33  1  0  0  0  0
 16  5  1  0  0  0  0
 33 34  1  0  0  0  0
 18 19  1  0  0  0  0
 34 35  1  0  0  0  0
  4  5  2  0  0  0  0
 35 37  1  0  0  0  0
 19 20  2  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 20 22  1  0  0  0  0
 35 36  1  0  0  0  0
 16 17  2  0  0  0  0
 30 31  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 40 41  1  0  0  0  0
 17 40  1  0  0  0  0
  3  2  1  0  0  0  0
 24 25  2  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
 25 27  1  0  0  0  0
  8 10  1  0  0  0  0
  6  7  2  0  0  0  0
 10 11  1  0  0  0  0
 27 28  1  0  0  0  0
 11 12  1  0  0  0  0
  7 15  1  0  0  0  0
 12 14  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
  4 45  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 39 82  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 41 83  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 14 49  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)C1=NC2=C([H])C(OC([H])([H])[H])=C(O[H])C(=C2S1)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N2O7S/c1-19(9-6-10-20(2)13-8-14-22(4)31(38)39)11-7-12-21(3)15-16-23-27(36)25(40-5)17-24-28(23)41-30(33-24)29(37)32-18-26(34)35/h10-11,15,17,22,36H,6-9,12-14,16,18H2,1-5H3,(H,32,37)(H,34,35)(H,38,39)/b19-11+,20-10+,21-15+/t22-/m0/s1

> <INCHI_KEY>
BWBXJAHQKZPMSE-JVRDZCOLSA-N

> <FORMULA>
C31H42N2O7S

> <MOLECULAR_WEIGHT>
586.74

> <EXACT_MASS>
586.271272874

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.554375963459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6E,10E,14E)-16-{2-[(carboxymethyl)carbamoyl]-6-hydroxy-5-methoxy-1,3-benzothiazol-7-yl}-2,6,10,14-tetramethylhexadeca-6,10,14-trienoic acid

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
6.631094456333333

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.011364010333905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.28076790331918

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20496879596610185

> <JCHEM_POLAR_SURFACE_AREA>
146.05

> <JCHEM_REFRACTIVITY>
161.60160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6E,10E,14E)-16-[2-(carboxymethylcarbamoyl)-6-hydroxy-5-methoxy-1,3-benzothiazol-7-yl]-2,6,10,14-tetramethylhexadeca-6,10,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
    3.9750   -2.2934    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -0.8737    1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.2122    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -0.8061   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.0008   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.4823   -2.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    0.5264   -3.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.3231   -4.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.2091   -4.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -1.0099   -4.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -1.4863   -5.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -2.9422   -5.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -3.7250   -4.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -3.3212   -5.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    2.0814   -2.4584 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    1.3898   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.0311   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3408   -5.6174   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -6.4973   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -7.0364   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -5.8114   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8058    1.7373    2.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5178   -2.6075    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -2.6666    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3174   -1.6826   -3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.3938   -6.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7168   -4.2346   -5.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0507    6.5707   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    5.5457   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    5.1199   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    4.4160    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    5.9952    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    4.6760    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    5.0693   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    2.3731    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    2.7139   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    2.9365   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5919    0.1874    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -1.8374   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -0.9609    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -2.5350    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -2.3597    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -4.4631    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -4.0710   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423   -3.6685   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -3.6395   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851   -6.0624   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -5.6623   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -7.3881   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -6.2525   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -7.7480   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -7.5646   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   -4.9748   -3.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    0.9842    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.975  -2.293   1.672  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.923  -0.874   1.769  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.262  -0.212   0.763  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.653  -0.806  -0.340  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.998   0.001  -1.294  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.337  -0.482  -2.411  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.813   0.526  -3.082  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.007   0.323  -4.272  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.529   1.209  -4.945  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.174  -1.010  -4.576  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.027  -1.486  -5.646  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.349  -2.942  -5.373  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.625  -3.725  -4.765  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.545  -3.321  -5.859  0.00  0.00           O+0
HETATM   15  S   UNK     0       1.111   2.081  -2.458  0.00  0.00           S+0
HETATM   16  C   UNK     0       1.979   1.390  -1.128  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.585   2.031  -0.022  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.512   3.524   0.209  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.213   3.906   0.870  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.250   4.734   0.418  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.327   5.528  -0.859  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.022   4.928   1.225  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.307   4.461   0.519  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.330   2.980   0.223  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.660   2.366  -0.933  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.082   3.096  -2.186  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.672   0.853  -1.119  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.096  -0.024   0.002  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.206  -1.488  -0.347  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.122  -2.371   0.104  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.235  -2.031   1.062  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.075  -3.826  -0.330  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.073  -4.126  -1.451  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.341  -5.617  -1.708  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.176  -6.497  -2.195  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.313  -7.036  -1.055  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.396  -5.811  -3.296  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.860  -5.474  -4.379  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.123  -5.525  -2.969  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.214   1.179   0.906  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.806   1.737   2.015  0.00  0.00           O+0
HETATM   42  H   UNK     0       2.970  -2.728   1.701  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.518  -2.607   0.774  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.525  -2.667   2.541  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.648  -1.877  -0.499  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.317  -1.683  -3.989  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.496  -1.394  -6.596  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.944  -0.890  -5.661  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.717  -4.235  -5.508  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.342   3.858   0.843  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.665   4.034  -0.746  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.055   3.406   1.826  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.051   6.571  -0.670  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.327   5.546  -1.298  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.361   5.120  -1.607  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.946   4.416   2.194  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.120   5.995   1.464  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.153   4.676   1.184  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.462   5.069  -0.375  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.055   2.373   1.083  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.048   2.714  -2.534  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.344   2.937  -2.979  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.199   4.173  -2.056  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.714   0.553  -1.297  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.125   0.624  -2.043  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.036   0.212   0.154  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.592   0.187   0.953  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.443  -1.837  -1.043  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.329  -0.961   1.258  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.070  -2.535   2.020  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.200  -2.360   0.664  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.273  -4.463   0.540  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.063  -4.071  -0.671  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.042  -3.668  -1.214  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.739  -3.640  -2.376  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.785  -6.062  -0.809  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.126  -5.662  -2.476  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.615  -7.388  -2.667  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.760  -6.253  -0.533  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.573  -7.748  -1.440  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.927  -7.565  -0.318  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.760  -4.975  -3.710  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.174   0.984   2.518  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3   40    4    2                                                  
CONECT    4    5    3   45                                                  
CONECT    5   16    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    8    6   15                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   46                                                  
CONECT   11   10   12   47   48                                             
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   49                                                       
CONECT   15    7   16                                                       
CONECT   16    5   17   15                                                  
CONECT   17   18   16   40                                                  
CONECT   18   17   19   50   51                                             
CONECT   19   18   20   52                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   53   54   55                                             
CONECT   22   20   23   56   57                                             
CONECT   23   22   24   58   59                                             
CONECT   24   23   25   60                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25   61   62   63                                             
CONECT   27   25   28   64   65                                             
CONECT   28   27   29   66   67                                             
CONECT   29   30   28   68                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   69   70   71                                             
CONECT   32   30   33   72   73                                             
CONECT   33   32   34   74   75                                             
CONECT   34   33   35   76   77                                             
CONECT   35   34   37   36   78                                             
CONECT   36   35   79   80   81                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   82                                                       
CONECT   40    3   41   17                                                  
CONECT   41   40   83                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   39                                                            
CONECT   83   41                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END

RDKit          3D

83 84  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂N₂O₇S

Average Mass

586.7400 Da

Monoisotopic Mass

586.27127 Da

IUPAC Name

(2S,6E,10E,14E)-16-{2-[(carboxymethyl)carbamoyl]-6-hydroxy-5-methoxy-1,3-benzothiazol-7-yl}-2,6,10,14-tetramethylhexadeca-6,10,14-trienoic acid

Traditional Name

(2S,6E,10E,14E)-16-[2-(carboxymethylcarbamoyl)-6-hydroxy-5-methoxy-1,3-benzothiazol-7-yl]-2,6,10,14-tetramethylhexadeca-6,10,14-trienoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])N([H])C(=O)C1=NC2=C([H])C(OC([H])([H])[H])=C(O[H])C(=C2S1)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H42N2O7S/c1-19(9-6-10-20(2)13-8-14-22(4)31(38)39)11-7-12-21(3)15-16-23-27(36)25(40-5)17-24-28(23)41-30(33-24)29(37)32-18-26(34)35/h10-11,15,17,22,36H,6-9,12-14,16,18H2,1-5H3,(H,32,37)(H,34,35)(H,38,39)/b19-11+,20-10+,21-15+/t22-/m0/s1

InChI Key

BWBXJAHQKZPMSE-JVRDZCOLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Erythrobacter sp.	JEOL database	Hu, Y., et al, Org. Lett. 13, 6580 (2011)

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	4.92	ALOGPS
logP	6.63	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-0.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	161.6 m³·mol⁻¹	ChemAxon
Polarizability	63.55 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

Not Available

References

General References

Hu, Y., et al. (2011). Hu, Y., et al, Org. Lett. 13, 6580 (2011). Org. Lett..

Showing NP-Card for erythrazole A (NP0040982)

MOL for NP0040982 (erythrazole A)

3D MOL for NP0040982 (erythrazole A)

3D SDF for NP0040982 (erythrazole A)

3D-SDF for NP0040982 (erythrazole A)

PDB for NP0040982 (erythrazole A)

3D PDB for NP0040982 (erythrazole A)

SMILES for NP0040982 (erythrazole A)

INCHI for NP0040982 (erythrazole A)

Structure for NP0040982 (erythrazole A)

3D Structure for NP0040982 (erythrazole A)