NP-MRD: Showing NP-Card for n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid (NP0319178)

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Record Information

Version

2.0

Created at

2022-09-11 20:04:59 UTC

Updated at

2022-09-11 20:04:59 UTC

NP-MRD ID

NP0319178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid

Description

N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic 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. Based on a literature review very few articles have been published on N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112222052D          

 52 54  0  0  0  0            999 V2000
    9.9455    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0889    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8033    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5178    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9468    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6612    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3757    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0902    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8046    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8046    3.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5191    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2336    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2336    3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9481    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9481    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2336    4.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6625    4.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9481    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6625    2.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9481    1.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6625    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4162    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9682    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7887    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5557   -0.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7488   -0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1357   -0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3510   -0.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3072   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6941   -2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0918   -1.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2633   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0480   -2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6611   -2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4895   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4457   -2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6502   -3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8218   -3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2087   -4.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3802   -5.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7671   -5.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9825   -5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8110   -4.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0263   -4.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4241   -4.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2525   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4679   -3.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8656   -2.8990    0.0000 O   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
  3  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  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  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  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 41 52  1  0  0  0  0
M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
    2.2518    3.2986    3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    3.5902    2.8761 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.9395    2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.8328    2.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    3.3284    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    2.4298   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    1.0201   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5520    0.2057    0.6859 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.5436    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -1.1732    2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596   -0.9082    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -0.4966    1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -0.8548    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -2.3092    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121   -2.8852    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8262   -2.7372    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4588   -1.4887    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9497   -0.5321    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0389   -0.9505   -0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8312   -2.1458   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891    0.2121   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6352    1.4915   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.8286   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -0.3790   -1.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.4733   -0.6941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.2360   -0.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3692    3.2530   -1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    2.4377   -2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    2.6573   -3.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    1.3557   -1.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    1.5030   -0.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5362    0.3033    0.3119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3128    0.6188    1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -0.2841    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -1.1902    1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525    0.0119   -0.5619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050   -0.1313   -1.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4933    1.1084   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677    2.2879   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5532    1.9887    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8905    3.5654   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1995   -1.3648   -1.9702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9639   -2.5844   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9825   -2.7057   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6190   -3.3570    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5507   -3.4762    2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8144   -2.9670    1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1422   -2.3307    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4023   -1.7870    0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2270   -2.1931   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5708   -1.4952   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7190   -1.0342   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5691   -1.3715   -2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    1.2798    3.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    4.3531    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    3.5543    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    2.4988   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    2.8921   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    0.5509   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -0.7424    3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -2.0146    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -0.4108   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -0.9774    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.6186    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -0.3501    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -0.3792   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -2.8609    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -2.6913    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279   -2.7011   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953   -4.0235    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339   -3.4703    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -3.2735    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9700   -0.9456    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563   -1.8024    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   -0.0392   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3632    0.3614    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0167   -1.1043   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4651   -1.9869   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136   -2.1964   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2482   -3.0981   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4773    0.3610   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2100   -0.0581   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.0567   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313    1.2380    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3186    2.1034   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -1.2095   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    2.8213    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    3.6526   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    4.0660   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    2.2720   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -0.4927    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    1.1631    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -1.2265    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -0.2125   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6607    1.3687   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4083    0.9443   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853    2.3894   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0803    1.5670    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1271    2.8970    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    1.2313   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0933    3.4264   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0249    4.2918   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7359    4.0736   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524   -1.3561   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374   -2.6334   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2143   -3.4663   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026   -3.7546    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062   -3.9994    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5325   -3.0591    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1669   -1.7979    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 19  1  0
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 11  9  1  0
  9 10  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  7 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 28 30  1  0
 30 31  1  0
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 32 33  1  0
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 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
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 42 43  1  0
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 44 45  2  0
 45 46  1  0
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 47 48  1  0
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 51 53  1  0
 31 26  1  0
 53 42  1  0
 50 44  1  0
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 21 81  1  0
 21 82  1  0
 19 77  1  1
 20 78  1  0
 20 79  1  0
 20 80  1  0
 18 75  1  0
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 17 73  1  0
 17 74  1  0
 16 71  1  0
 16 72  1  0
 15 69  1  0
 15 70  1  0
 14 67  1  0
 14 68  1  0
 13 65  1  0
 13 66  1  0
 12 63  1  0
 12 64  1  0
 11 61  1  0
 11 62  1  0
 10 60  1  0
  7 59  1  6
  6 57  1  0
  6 58  1  0
  5 55  1  0
  5 56  1  0
  4 54  1  0
  2  1  1  0
 24 86  1  0
 26 87  1  1
 27 88  1  0
 27 89  1  0
 31 90  1  1
 32 91  1  6
 33 92  1  0
 35 93  1  0
 37 94  1  1
 38 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 41103  1  0
 42104  1  6
 43105  1  0
 43106  1  0
 45107  1  0
 46108  1  0
 47109  1  0
 49110  1  0
M  END


  Mrv1652309112222052D          

 52 54  0  0  0  0            999 V2000
    9.9455    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0889    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8033    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5178    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9468    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6612    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3757    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0902    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8046    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8046    3.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5191    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2336    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2336    3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9481    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9481    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2336    4.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6625    4.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9481    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6625    2.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9481    1.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6625    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4162    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9682    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7887    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5557   -0.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7488   -0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1357   -0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3510   -0.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3072   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6941   -2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0918   -1.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2633   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0480   -2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6611   -2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4895   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4457   -2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6502   -3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8218   -3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2087   -4.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3802   -5.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7671   -5.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9825   -5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8110   -4.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0263   -4.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4241   -4.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2525   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4679   -3.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8656   -2.8990    0.0000 O   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
  3  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  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  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  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 41 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCCC(O)=NC(CCC(O)=N)C(O)=NC1CC(=O)OC1C(O)C(O)=NC(CC(C)C)C1CC2=CC=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C38H58N4O10/c1-5-23(4)13-10-8-6-7-9-11-16-31(45)40-25(17-18-30(39)44)36(48)42-27-21-32(46)52-35(27)34(47)37(49)41-26(19-22(2)3)29-20-24-14-12-15-28(43)33(24)38(50)51-29/h12,14-15,22-23,25-27,29,34-35,43,47H,5-11,13,16-21H2,1-4H3,(H2,39,44)(H,40,45)(H,41,49)(H,42,48)

> <INCHI_KEY>
ZVCHVUGBSCBZKK-UHFFFAOYSA-N

> <FORMULA>
C38H58N4O10

> <MOLECULAR_WEIGHT>
730.9

> <EXACT_MASS>
730.415294084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
80.89318683963869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid

> <JCHEM_LOGP>
4.536075568247973

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.999156926999814

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5150169701906977

> <JCHEM_PKA_STRONGEST_BASIC>
12.570575719939258

> <JCHEM_POLAR_SURFACE_AREA>
234.90999999999997

> <JCHEM_REFRACTIVITY>
203.29180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      18.565   3.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.899   4.274   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.232   3.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.232   1.964   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.566   4.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.900   3.504   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.233   4.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.567   3.504   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.901   4.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.234   3.504   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.568   4.274   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.902   3.504   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.235   4.274   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      33.235   5.814   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      34.569   3.504   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      35.903   4.274   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.903   5.814   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.236   6.584   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.236   8.124   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      35.903   8.894   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      38.570   8.894   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      37.236   3.504   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      38.570   4.274   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      37.236   1.964   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      38.570   1.194   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.977   1.820   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.007   0.676   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      42.539   0.837   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      40.237  -0.658   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      38.731  -0.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.587  -1.368   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      36.122  -0.893   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      37.907  -2.875   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      36.762  -3.905   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      39.371  -3.351   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      39.692  -4.857   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.156  -5.333   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.301  -4.302   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.980  -2.796   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.765  -4.778   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      38.547  -5.887   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.867  -7.394   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.723  -8.424   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.043  -9.931   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.899 -10.961   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.434 -10.485   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.114  -8.979   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      33.649  -8.503   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      36.258  -7.948   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.938  -6.442   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      34.473  -5.966   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      37.083  -5.412   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   52                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   43   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   41                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Value	Source
N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidate	Generator

Chemical Formula

C₃₈H₅₈N₄O₁₀

Average Mass

730.9000 Da

Monoisotopic Mass

730.41529 Da

IUPAC Name

N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid

Traditional Name

N-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCC(O)=NC(CCC(O)=N)C(O)=NC1CC(=O)OC1C(O)C(O)=NC(CC(C)C)C1CC2=CC=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C38H58N4O10/c1-5-23(4)13-10-8-6-7-9-11-16-31(45)40-25(17-18-30(39)44)36(48)42-27-21-32(46)52-35(27)34(47)37(49)41-26(19-22(2)3)29-20-24-14-12-15-28(43)33(24)38(50)51-29/h12,14-15,22-23,25-27,29,34-35,43,47H,5-11,13,16-21H2,1-4H3,(H2,39,44)(H,40,45)(H,41,49)(H,42,48)

InChI Key

ZVCHVUGBSCBZKK-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

Not Available

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
Alpha-amino acid amide
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Fatty amide
Gamma butyrolactone
Fatty acyl
N-acyl-amine
Benzenoid
Vinylogous acid
Tetrahydrofuran
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Carboximidic acid derivative
Carboximidic acid
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.54	ChemAxon
pKa (Strongest Acidic)	-0.52	ChemAxon
pKa (Strongest Basic)	12.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	234.91 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	203.29 m³·mol⁻¹	ChemAxon
Polarizability	80.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

162849358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid (NP0319178)

MOL for NP0319178 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid)

3D MOL for NP0319178 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid)

3D SDF for NP0319178 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid)

3D-SDF for NP0319178 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid)

PDB for NP0319178 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid)

3D PDB for NP0319178 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid)

SMILES for NP0319178 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid)

INCHI for NP0319178 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid)

Structure for NP0319178 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid)

3D Structure for NP0319178 (n-{2-[hydroxy({[1-(8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)-3-methylbutyl]-c-hydroxycarbonimidoyl})methyl]-5-oxooxolan-3-yl}-2-[(1-hydroxy-10-methyldodecylidene)amino]pentanediimidic acid)