NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid (NP0313356)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 10:50:29 UTC

Updated at

2022-09-11 10:50:29 UTC

NP-MRD ID

NP0313356

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid

Description

3,4,5-Trihydroxy-N-[7-hydroxy-3-(tridecanoyloxy)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-2-methoxy-8-methylnon-6-enimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. 3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid is found in Rhabdastrella globostellata. 3,4,5-Trihydroxy-N-[7-hydroxy-3-(tridecanoyloxy)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-2-methoxy-8-methylnon-6-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512142D          

 40 40  0  0  0  0            999 V2000
    2.2741   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9899   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4188   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477  -10.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5622   -9.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2767   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9583   -9.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7467   -9.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0481  -10.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8708  -10.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2287  -11.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7640  -11.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0514  -11.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5162  -10.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3389  -10.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4094  -12.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9446  -12.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2321  -12.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6968  -11.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5900  -12.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1253  -13.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4127  -12.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7707  -13.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5934  -13.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0581  -13.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9513  -14.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6356  -11.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1003  -11.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8198  -11.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2150  -10.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 16 40  1  0  0  0  0
M  END

     RDKit          3D

 94 94  0  0  0  0  0  0  0  0999 V2000
   11.1737    3.1932    2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758    2.2146    2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015    1.9592    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8653    1.1289    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -0.2962    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268   -0.6499    1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1295   -2.1699    2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091   -2.6042    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.9639    1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -2.4411    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -2.1020   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -2.5608   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -2.0219   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -2.7325   -0.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.8095   -2.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.3708   -1.7545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0936   -0.0851   -2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -0.4489   -2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.6006   -1.9485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6703    0.0515   -1.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    0.7175   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930    1.8209   -2.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545    0.0865   -2.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0232   -1.0938   -1.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -2.1980   -2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003    1.0651   -1.6464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7767    1.4674   -0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    0.8003   -1.8708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2753    2.0333   -1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0925    0.0300   -0.6418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5051   -1.1884   -0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8326    0.8686    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5165    0.4186    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2718    1.3465    2.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3415    1.1084    3.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4479    2.7970    2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    0.7203   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    0.5639    0.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    0.9811   -0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    0.8033   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0335    3.8005    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    3.8482    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1080    2.5974    2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2080    1.3692    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616    2.7216    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9340    1.5911    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216    2.9881    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0272    1.2032   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    1.7006    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5667   -0.9219    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545   -0.7158   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419   -0.0891    2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1561   -0.4534    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468   -2.6745    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8945   -2.4162    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239   -3.7182    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -2.5586    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -0.8573    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -2.2612    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -1.9293    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -3.5367    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -2.5017   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -0.9898   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -2.2361   -2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392   -3.6840   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -1.1948   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -0.7799   -3.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.9718   -3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -1.4609   -2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -0.4564   -3.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    1.5671   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896   -0.8773   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550   -0.1300   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1013   -3.1369   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -2.2045   -2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -2.1294   -3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9017    2.0285   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680    1.1054   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8048    0.2773   -2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5989    2.7144   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2141   -0.0907   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0332   -1.9595   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9176    1.9560    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263   -0.6348    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856    1.2536    3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4591    1.9567    4.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1404    0.1436    4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3139    1.0234    3.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4882    2.9263    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2880    3.4193    3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892    3.0922    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    1.3433    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.6371   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.7620   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 19 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 16  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 16 66  1  1
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  6
 20 72  1  0
 23 73  1  6
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  6
 27 78  1  0
 28 79  1  6
 29 80  1  0
 30 81  1  6
 31 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 36 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
M  END


  Mrv1533004171512142D          

 40 40  0  0  0  0            999 V2000
    2.2741   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9899   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4188   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477  -10.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5622   -9.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2767   -9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9583   -9.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7467   -9.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0481  -10.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8708  -10.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2287  -11.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7640  -11.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0514  -11.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5162  -10.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3389  -10.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4094  -12.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9446  -12.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2321  -12.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6968  -11.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5900  -12.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1253  -13.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4127  -12.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7707  -13.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5934  -13.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0581  -13.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9513  -14.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6356  -11.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1003  -11.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8198  -11.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2150  -10.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313356

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)C(=O)NC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H54N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-25(34)40-22-17-18-23(29(37)31-20-22)32-30(38)28(39-4)27(36)26(35)24(33)19-16-21(2)3/h16,19,21-24,26-28,33,35-36H,5-15,17-18,20H2,1-4H3,(H,31,37)(H,32,38)

> <INCHI_KEY>
PDMKXMFREFJPRT-UHFFFAOYSA-N

> <FORMULA>
C30H54N2O8

> <MOLECULAR_WEIGHT>
570.768

> <EXACT_MASS>
570.388016707

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.04334998166101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-oxo-6-(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enamido)azepan-3-yl tridecanoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.6591737163333327

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.844859874500823

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.084634866056716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3436825285106258

> <JCHEM_POLAR_SURFACE_AREA>
154.42000000000002

> <JCHEM_REFRACTIVITY>
153.27530000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-oxo-6-(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enamido)azepan-3-yl tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.245 -18.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.579 -17.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.912 -18.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.246 -17.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.580 -18.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.913 -17.755   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.247 -18.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.581 -17.755   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.914 -18.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.248 -17.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.582 -18.525   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.915 -17.755   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.249 -18.525   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.249 -20.065   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      21.583 -17.755   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      22.916 -18.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.189 -17.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.660 -18.111   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.223 -19.545   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      27.759 -19.660   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      28.427 -21.047   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      27.559 -22.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      29.963 -21.162   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      30.830 -19.890   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      32.366 -20.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.631 -22.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      29.763 -23.822   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      32.167 -22.665   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      33.034 -21.392   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      32.835 -24.052   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      31.967 -25.325   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      34.370 -24.167   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.039 -25.555   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.574 -25.670   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.442 -24.398   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.242 -27.058   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.453 -20.878   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      26.321 -22.151   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      23.930 -21.108   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      22.801 -20.060   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   19   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   16                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-N-[7-hydroxy-3-(tridecanoyloxy)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-2-methoxy-8-methylnon-6-enimidate	Generator

Chemical Formula

C₃₀H₅₄N₂O₈

Average Mass

570.7680 Da

Monoisotopic Mass

570.38802 Da

IUPAC Name

7-oxo-6-(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enamido)azepan-3-yl tridecanoate

Traditional Name

7-oxo-6-(3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enamido)azepan-3-yl tridecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)C(=O)NC1

InChI Identifier

InChI=1S/C30H54N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-25(34)40-22-17-18-23(29(37)31-20-22)32-30(38)28(39-4)27(36)26(35)24(33)19-16-21(2)3/h16,19,21-24,26-28,33,35-36H,5-15,17-18,20H2,1-4H3,(H,31,37)(H,32,38)

InChI Key

PDMKXMFREFJPRT-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Rhabdastrella globostellata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Caprolactam
Azepane
Fatty acid ester
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
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	3.69	ALOGPS
logP	3.66	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.42 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	153.28 m³·mol⁻¹	ChemAxon
Polarizability	66.04 Å³	ChemAxon
Number of Rings	1	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

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

73820783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid (NP0313356)

MOL for NP0313356 (3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid)

3D MOL for NP0313356 (3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid)

3D SDF for NP0313356 (3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid)

3D-SDF for NP0313356 (3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid)

PDB for NP0313356 (3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid)

3D PDB for NP0313356 (3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid)

SMILES for NP0313356 (3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid)

INCHI for NP0313356 (3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid)

Structure for NP0313356 (3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid)

3D Structure for NP0313356 (3,4,5-trihydroxy-n-[2-hydroxy-6-(tridecanoyloxy)-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-methoxy-8-methylnon-6-enimidic acid)