NP-MRD: Showing NP-Card for 3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid (NP0308110)

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Record Information

Version

2.0

Created at

2022-09-11 01:40:58 UTC

Updated at

2022-09-11 01:40:59 UTC

NP-MRD ID

NP0308110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid

Description

3-[(1,3-Dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. 3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid is found in Physarum rigidum. 3-[(1,3-Dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514342D          

 33 33  0  0  0  0            999 V2000
   -4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   15.2625    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
  -10.3209    2.8947    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3859    1.9789    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0350    2.1496    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5738    3.1934    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305    3.3360    1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976    2.4267    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7656    1.4017    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448    0.4224   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.4263   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.5985   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -0.5835   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -1.5888   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -1.5901   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -0.6259   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -0.6410   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6671   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023   -1.6049   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -2.6229   -1.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2506   -3.1751   -2.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1104   -1.9859   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -1.3748   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784   -1.4325    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744   -0.7163   -0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7996   -0.1125    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0233    0.9692    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662    1.5034    2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    1.0670    2.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3977    2.5200    3.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1217    1.2507   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5619    0.1625   -0.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9204   -1.0915   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3747   -2.2137   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8535   -1.2642    0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1848    2.8946    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1263    3.8790    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3306    2.5259    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3130    3.8878    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    4.1635    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    2.5747    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568   -0.3896   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    1.1882    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.3783   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.2019   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -2.3693   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -2.3995   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    0.1791    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.1424    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.4496   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553   -0.7978    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -3.4418   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -2.4599   -2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -1.2151   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243   -2.7859   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4787   -0.6622   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0682   -0.9265    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328    0.3056    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812    0.6219    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8627    1.7913    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498    3.3237    3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6337    0.2625   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8165   -2.2220   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4751   -2.0673   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2540   -3.1903   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
  7 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29  3  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
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 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
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 20 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 28 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
M  END


  Mrv1533004251514342D          

 33 33  0  0  0  0            999 V2000
   -4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   15.2625    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC(C=CC=CC=CC=CC=CC(O)CC(=O)NCCC(O)=O)=C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O6/c1-19(28)27-25-20(13-11-15-22(25)33-2)12-9-7-5-3-4-6-8-10-14-21(29)18-23(30)26-17-16-24(31)32/h3-15,21,29H,16-18H2,1-2H3,(H,26,30)(H,27,28)(H,31,32)

> <INCHI_KEY>
VRFSFPAMHJPKSX-UHFFFAOYSA-N

> <FORMULA>
C25H30N2O6

> <MOLECULAR_WEIGHT>
454.523

> <EXACT_MASS>
454.210386694

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.0691506171909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[13-(2-acetamido-3-methoxyphenyl)-3-hydroxytrideca-4,6,8,10,12-pentaenamido]propanoic acid

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
1.9112061283333341

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.294808615587426

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.270193701609768

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9766462404503962

> <JCHEM_POLAR_SURFACE_AREA>
124.96000000000001

> <JCHEM_REFRACTIVITY>
133.75019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[13-(2-acetamido-3-methoxyphenyl)-3-hydroxytrideca-4,6,8,10,12-pentaenamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -8.002  30.800   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  30.030   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  28.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.334  14.630   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.002  27.720   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -9.336  28.490   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -10.669  27.720   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.669  26.180   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -12.003  28.490   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    7    3   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Value	Source
3-[(1,3-Dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoate	Generator

Chemical Formula

C₂₅H₃₀N₂O₆

Average Mass

454.5230 Da

Monoisotopic Mass

454.21039 Da

IUPAC Name

3-[13-(2-acetamido-3-methoxyphenyl)-3-hydroxytrideca-4,6,8,10,12-pentaenamido]propanoic acid

Traditional Name

3-[13-(2-acetamido-3-methoxyphenyl)-3-hydroxytrideca-4,6,8,10,12-pentaenamido]propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C=CC=CC=CC=CC=CC(O)CC(=O)NCCC(O)=O)=C1NC(C)=O

InChI Identifier

InChI=1S/C25H30N2O6/c1-19(28)27-25-20(13-11-15-22(25)33-2)12-9-7-5-3-4-6-8-10-14-21(29)18-23(30)26-17-16-24(31)32/h3-15,21,29H,16-18H2,1-2H3,(H,26,30)(H,27,28)(H,31,32)

InChI Key

VRFSFPAMHJPKSX-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
Physarum rigidum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Acetanilide
Anilide
Methoxyaniline
N-acetylarylamine
Methoxybenzene
Phenol ether
N-arylamide
Styrene
Anisole
Phenoxy compound
Alkyl aryl ether
Monocyclic benzene moiety
N-acyl-amine
Fatty acyl
Benzenoid
Fatty amide
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.88	ALOGPS
logP	1.91	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.96 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	133.75 m³·mol⁻¹	ChemAxon
Polarizability	51.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid (NP0308110)

MOL for NP0308110 (3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid)

3D MOL for NP0308110 (3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid)

3D SDF for NP0308110 (3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid)

3D-SDF for NP0308110 (3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid)

PDB for NP0308110 (3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid)

3D PDB for NP0308110 (3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid)

SMILES for NP0308110 (3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid)

INCHI for NP0308110 (3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid)

Structure for NP0308110 (3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid)

3D Structure for NP0308110 (3-[(1,3-dihydroxy-13-{2-[(1-hydroxyethylidene)amino]-3-methoxyphenyl}trideca-4,6,8,10,12-pentaen-1-ylidene)amino]propanoic acid)