NP-MRD: Showing NP-Card for 8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid (NP0148638)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 04:24:58 UTC

Updated at

2022-09-02 04:24:58 UTC

NP-MRD ID

NP0148638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid

Description

8-{16-[(1,2-Dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206242D          

 42 41  0  0  0  0            999 V2000
   -3.7638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4796    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4796    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1940    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9085    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1940    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9085    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9085    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6230    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  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
 16 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

 92 91  0  0  0  0  0  0  0  0999 V2000
    3.9996    3.6050    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    2.6396    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    1.5697   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    1.1084   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    1.4735   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    0.7484   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708    1.0078   -2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    2.1365   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5725    1.9054   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8613    0.5869   -1.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    0.0343   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    0.7658    0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8803   -1.3493    0.2262 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7257   -1.7251    1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9982   -1.4397    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3635   -1.1768    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6602    0.1177    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6823   -2.2790   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    2.7757    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    1.8596    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    1.1324    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    0.3274    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    0.5525    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.7233    2.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791   -0.3788    1.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2328   -1.4899    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7391    0.3677    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -0.5955    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055   -1.7989    0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1806    0.0035    0.7439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2946   -0.8021    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1151   -1.9276    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4163   -0.8630    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982   -0.1140   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3645   -0.3089   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0322   -1.1932   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0850   -1.8049    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4624   -1.8666   -0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.6171   -0.8639   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7498   -3.2519   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5810   -3.9146   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1928   -3.8747   -1.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    4.6075    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    3.2763    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    3.9355    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    0.9278   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.1856   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511    2.2631   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -0.0505   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224    1.2758   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863    0.0592   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8858    3.1073   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    2.3583   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0961    2.6891   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8634    1.8883   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198    0.4709    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -2.0818   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   -1.6431    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9621   -2.4669    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894   -0.7679    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867   -1.3338    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1664    1.0115    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394    0.1665   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7653    0.3394    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7278   -2.5870   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0386   -3.1455    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4430   -1.9344   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    3.6213    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    2.4949    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.6026   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.6032    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    2.6557    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    1.5784    3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    1.8995    2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949   -0.7343    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834   -1.2873   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300    0.6025   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    1.2829    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2103    1.0377    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0005   -1.7962    2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412   -1.8556    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911   -2.8550    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0320   -1.8008    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5359    0.5799   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7582    0.2233   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3098   -1.3009    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0338   -2.4874    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1313   -1.5679    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6474   -0.4790   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9261   -0.0233   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3644   -1.3322   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3016   -4.4294   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 16 15  1  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  2 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 42  1  0
 40 41  2  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
 16 61  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 15 59  1  0
 15 60  1  0
 13 57  1  6
 14 58  1  0
 12 56  1  0
  9 54  1  0
  9 55  1  0
  8 52  1  0
  8 53  1  0
  7 50  1  0
  7 51  1  0
  6 49  1  0
  5 48  1  0
  4 47  1  0
  3 46  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  1
 26 76  1  0
 27 77  1  0
 27 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  1
 39 89  1  0
 39 90  1  0
 39 91  1  0
 42 92  1  0
M  END


  Mrv1652309022206242D          

 42 41  0  0  0  0            999 V2000
   -3.7638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4796    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4796    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1940    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9085    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1940    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9085    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9085    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6230    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  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
 16 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(O)C(O)=NCCCC=CC=CC(C)=CC=CC=C(C)C(O)CC(=O)NC(C)=CC=CC=CC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-8,10-15,17-21,25,28,30-31,37-38H,9,16,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)

> <INCHI_KEY>
VGZNPOHVJNZAOU-UHFFFAOYSA-N

> <FORMULA>
C34H50N2O6

> <MOLECULAR_WEIGHT>
582.782

> <EXACT_MASS>
582.366887338

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.00551834461207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
2.4164274473112775

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.757313746433303

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.655588134331813

> <JCHEM_PKA_STRONGEST_BASIC>
12.687262366725264

> <JCHEM_POLAR_SURFACE_AREA>
139.45

> <JCHEM_REFRACTIVITY>
179.39530000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.026   3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.026   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.359   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.693   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.027   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.360   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.694   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.028   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.362   1.334   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -17.695   2.104   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -17.695   3.644   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -16.362   4.414   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -19.029   4.414   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -20.363   3.644   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -19.029   5.954   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -20.363   6.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.363   8.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.696   5.954   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.979   1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.313   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.313   3.644   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.647   1.334   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.980   2.104   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.647  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Value	Source
8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoate	Generator

Chemical Formula

C₃₄H₅₀N₂O₆

Average Mass

582.7820 Da

Monoisotopic Mass

582.36689 Da

IUPAC Name

8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid

Traditional Name

8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(O)C(O)=NCCCC=CC=CC(C)=CC=CC=C(C)C(O)CC(=O)NC(C)=CC=CC=CC(C)C(O)=O

InChI Identifier

InChI=1S/C34H50N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-8,10-15,17-21,25,28,30-31,37-38H,9,16,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)

InChI Key

VGZNPOHVJNZAOU-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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty amide
N-acyl-amine
Unsaturated fatty acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Alcohol
Organic oxide
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.84	ALOGPS
logP	2.42	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	12.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.45 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	179.4 m³·mol⁻¹	ChemAxon
Polarizability	69.01 Å³	ChemAxon
Number of Rings	0	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

74957713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid (NP0148638)

MOL for NP0148638 (8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid)

3D MOL for NP0148638 (8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid)

3D SDF for NP0148638 (8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid)

3D-SDF for NP0148638 (8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid)

PDB for NP0148638 (8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid)

3D PDB for NP0148638 (8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid)

SMILES for NP0148638 (8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid)

INCHI for NP0148638 (8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid)

Structure for NP0148638 (8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid)

3D Structure for NP0148638 (8-{16-[(1,2-dihydroxy-4-methylpentylidene)amino]-3-hydroxy-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido}-2-methylnona-3,5,7-trienoic acid)