NP-MRD: Showing NP-Card for Agglomerin B (NP0014448)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 23:36:35 UTC

Updated at

2021-07-15 17:17:19 UTC

NP-MRD ID

NP0014448

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agglomerin B

Provided By

NPAtlas

Description

Agglomerin B is found in Enterobacter, Enterobacter agglomerans PB-6042 and Pantoea agglomerans. Based on a literature review very few articles have been published on 3-(dodec-5-enoyl)-4-hydroxy-5-methylidene-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119563D          

 45 45  0  0  0  0            999 V2000
    6.9962    1.3722   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    0.4843    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620   -0.3338    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.1015    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -1.9697    2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -0.7733    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.3730    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -2.2856    2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -1.0074    0.5158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9183   -1.6740   -0.8098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5951   -1.1984   -1.4084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5304    0.2646   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.0716   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.6629   -0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8178    1.0393   -0.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8769    0.5852    0.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2666    0.9042   -0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2537    0.4159    0.8373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1142   -1.0719    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    0.1670    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    0.7901   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    1.9329   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    1.5594   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.2978    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    0.0996    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -1.4925   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -2.7690   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.5885   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -1.6341   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.7689   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    2.1651   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.3953    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.2836    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    0.5468   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    2.1438   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.0195    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -0.5227    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    2.0203   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554    0.4266   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057    0.5688    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853    0.9819    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.2296    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728   -1.5886    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137   -1.4631    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    1.7552   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
    6.9962    1.3722   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    0.4843    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620   -0.3338    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.1015    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -1.9697    2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -0.7733    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.3730    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -2.2856    2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -1.0074    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -1.6740   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -1.1984   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.2646   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.0716   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.6629   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    1.0393   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    0.5852    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666    0.9042   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537    0.4159    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -1.0719    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    0.1670    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    0.7901   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    1.9329   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    1.5594   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.2978    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    0.0996    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -1.4925   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -2.7690   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.5885   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -1.6341   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.7689   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    2.1651   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.3953    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.2836    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    0.5468   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    2.1438   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.0195    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -0.5227    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    2.0203   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554    0.4266   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057    0.5688    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853    0.9819    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.2296    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728   -1.5886    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137   -1.4631    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    1.7552   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 20  2  1  0
  1 22  1  0
  1 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
M  END


  Mrv1652306242119563D          

 45 45  0  0  0  0            999 V2000
    6.9962    1.3722   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    0.4843    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620   -0.3338    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.1015    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -1.9697    2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -0.7733    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.3730    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -2.2856    2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -1.0074    0.5158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9183   -1.6740   -0.8098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5951   -1.1984   -1.4084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5304    0.2646   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.0716   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.6629   -0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8178    1.0393   -0.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8769    0.5852    0.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2666    0.9042   -0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2537    0.4159    0.8373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1142   -1.0719    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    0.1670    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    0.7901   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    1.9329   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    1.5594   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.2978    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    0.0996    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -1.4925   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -2.7690   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.5885   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -1.6341   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.7689   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    2.1651   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.3953    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.2836    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    0.5468   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    2.1438   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.0195    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -0.5227    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    2.0203   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554    0.4266   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057    0.5688    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853    0.9819    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.2296    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728   -1.5886    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137   -1.4631    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    1.7552   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)OC1=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h8-9,19H,2-7,10-12H2,1H3/b9-8-

> <INCHI_KEY>
YXRWDFHHUJKYQR-UHFFFAOYSA-N

> <FORMULA>
C17H24O4

> <MOLECULAR_WEIGHT>
292.375

> <EXACT_MASS>
292.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.165340341649234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5Z)-dodec-5-enoyl]-4-hydroxy-5-methylidene-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.342575298000001

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2802358728235976

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3379991308426895

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
84.68029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5Z)-dodec-5-enoyl]-4-hydroxy-5-methylidenefuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
    6.9962    1.3722   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    0.4843    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620   -0.3338    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.1015    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -1.9697    2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -0.7733    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.3730    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -2.2856    2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -1.0074    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -1.6740   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -1.1984   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.2646   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.0716   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.6629   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    1.0393   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    0.5852    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666    0.9042   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537    0.4159    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -1.0719    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    0.1670    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    0.7901   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    1.9329   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    1.5594   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.2978    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    0.0996    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -1.4925   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -2.7690   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.5885   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -1.6341   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.7689   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    2.1651   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.3953    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.2836    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    0.5468   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    2.1438   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.0195    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -0.5227    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    2.0203   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554    0.4266   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057    0.5688    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853    0.9819    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.2296    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728   -1.5886    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137   -1.4631    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    1.7552   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 20  2  1  0
  1 22  1  0
  1 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.996   1.372  -0.502  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.336   0.484   0.220  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.862  -0.334   1.214  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.840  -1.101   1.708  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.970  -1.970   2.640  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.607  -0.773   1.013  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.296  -1.373   1.237  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.220  -2.286   2.132  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.082  -1.007   0.516  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.918  -1.674  -0.810  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.595  -1.198  -1.408  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.530   0.265  -1.585  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.358   1.072  -1.025  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.456   0.663  -0.116  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.818   1.039  -0.702  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.877   0.585   0.273  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.267   0.904  -0.206  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.254   0.416   0.837  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.114  -1.072   1.047  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.909   0.167   0.133  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.045   0.790  -0.759  0.00  0.00           O+0
HETATM   22  H   UNK     0       6.446   1.933  -1.239  0.00  0.00           H+0
HETATM   23  H   UNK     0       8.049   1.559  -0.388  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.185  -1.298   1.132  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.956   0.100   0.374  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.717  -1.492  -1.529  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.817  -2.769  -0.689  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.266  -1.589  -0.858  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.481  -1.634  -2.452  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.276   0.769  -2.236  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.326   2.165  -1.220  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.445  -0.395   0.186  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.292   1.284   0.819  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.983   0.547  -1.659  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.870   2.144  -0.847  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.666   1.020   1.259  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.817  -0.523   0.349  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.416   2.020  -0.280  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.455   0.427  -1.168  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.306   0.569   0.464  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.185   0.982   1.770  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.204  -1.230   1.690  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.973  -1.589   0.092  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.014  -1.463   1.566  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.227   1.755  -0.993  0.00  0.00           H+0
CONECT    1    2   22   23                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   20                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   24   25                                             
CONECT   10    9   11   26   27                                             
CONECT   11   10   12   28   29                                             
CONECT   12   11   13   30                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   32   33                                             
CONECT   15   14   16   34   35                                             
CONECT   16   15   17   36   37                                             
CONECT   17   16   18   38   39                                             
CONECT   18   17   19   40   41                                             
CONECT   19   18   42   43   44                                             
CONECT   20    6   21    2                                                  
CONECT   21   20   45                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    9                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   10                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

RDKit          3D

45 45  0  0  0  0  0  0  0  0999 V2000
    6.9962    1.3722   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    0.4843    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620   -0.3338    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.1015    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -1.9697    2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -0.7733    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.3730    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -2.2856    2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -1.0074    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -1.6740   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -1.1984   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.2646   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.0716   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.6629   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    1.0393   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    0.5852    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666    0.9042   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537    0.4159    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -1.0719    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    0.1670    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    0.7901   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    1.9329   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    1.5594   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.2978    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    0.0996    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -1.4925   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -2.7690   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.5885   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -1.6341   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.7689   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    2.1651   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.3953    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.2836    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    0.5468   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    2.1438   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.0195    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -0.5227    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    2.0203   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554    0.4266   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057    0.5688    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853    0.9819    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.2296    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728   -1.5886    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137   -1.4631    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    1.7552   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 20  2  1  0
  1 22  1  0
  1 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₄

Average Mass

292.3750 Da

Monoisotopic Mass

292.16746 Da

IUPAC Name

3-[(5Z)-dodec-5-enoyl]-4-hydroxy-5-methylidene-2,5-dihydrofuran-2-one

Traditional Name

3-[(5Z)-dodec-5-enoyl]-4-hydroxy-5-methylidenefuran-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCC=CCCCC(=O)C1=C(O)C(=C)OC1=O

InChI Identifier

InChI=1S/C17H24O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h8-9,19H,2-7,10-12H2,1H3

InChI Key

YXRWDFHHUJKYQR-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
Enterobacter	NPAtlas	2621155
Enterobacter agglomerans PB-6042	Bacteria	KNApSAcK
Pantoea agglomerans	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Enol ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Enol
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	4.42	ALOGPS
logP	4.34	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.28	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	84.68 m³·mol⁻¹	ChemAxon
Polarizability	33.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000218

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

76183681

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Agglomerin B (NP0014448)

MOL for NP0014448 (Agglomerin B)

3D MOL for NP0014448 (Agglomerin B)

3D SDF for NP0014448 (Agglomerin B)

3D-SDF for NP0014448 (Agglomerin B)

PDB for NP0014448 (Agglomerin B)

3D PDB for NP0014448 (Agglomerin B)

SMILES for NP0014448 (Agglomerin B)

INCHI for NP0014448 (Agglomerin B)

Structure for NP0014448 (Agglomerin B)

3D Structure for NP0014448 (Agglomerin B)