NP-MRD: Showing NP-Card for (2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid (NP0293531)

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Record Information

Version

2.0

Created at

2022-09-10 01:35:14 UTC

Updated at

2022-09-10 01:35:14 UTC

NP-MRD ID

NP0293531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid

Description

UNII-48U8WX77YJ belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid is found in Theobroma cacao. Based on a literature review very few articles have been published on UNII-48U8WX77YJ.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203352D          

 25 26  0  0  1  0            999 V2000
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.8086    0.2136   -2.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    0.2120   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    0.4388   -1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.0374   -0.1878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6431    1.0954    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    1.3709    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    0.6145    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181    0.8441    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    1.7930    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752    2.0046    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    2.5405   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524    3.4908   -0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    2.3209   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -0.3993   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -1.4800   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -2.4205   -1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -1.7358   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.8515    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -1.0267    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283   -2.1480   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015   -2.2764   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051   -1.2853    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906   -1.4098    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539   -0.1560    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    0.0010    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -0.2588   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -0.9383    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    2.0028    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.8167    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984   -0.1345    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467    0.2713    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719    2.6746    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002    3.7368   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    2.9062   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -3.3434   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -2.6595   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.0461    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -2.9473   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -3.1725   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -2.2409    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    0.6447    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    0.8827    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13  6  1  0
 25 19  1  0
  3 26  1  0
  4 27  1  1
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END


  Mrv1652309102203352D          

 25 26  0  0  1  0            999 V2000
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)N=C(O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+/t14-/m0/s1

> <INCHI_KEY>
UUXSHXGLOWJTDV-PXYYCUNGSA-N

> <FORMULA>
C18H17NO6

> <MOLECULAR_WEIGHT>
343.335

> <EXACT_MASS>
343.105587271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.843116899786466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid

> <JCHEM_LOGP>
3.164801792333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.7796643872463305

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5067736101948404

> <JCHEM_PKA_STRONGEST_BASIC>
1.2156427323070234

> <JCHEM_POLAR_SURFACE_AREA>
130.58

> <JCHEM_REFRACTIVITY>
91.44070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6                                                       
CONECT   14    4   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₇NO₆

Average Mass

343.3350 Da

Monoisotopic Mass

343.10559 Da

IUPAC Name

(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid

Traditional Name

(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)N=C(O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+/t14-/m0/s1

InChI Key

UUXSHXGLOWJTDV-PXYYCUNGSA-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
Theobroma cacao	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen 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	3.16	ChemAxon
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	1.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	130.58 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.44 m³·mol⁻¹	ChemAxon
Polarizability	33.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34984535

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68540305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid (NP0293531)

MOL for NP0293531 ((2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid)

3D MOL for NP0293531 ((2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid)

3D SDF for NP0293531 ((2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid)

3D-SDF for NP0293531 ((2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid)

PDB for NP0293531 ((2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid)

3D PDB for NP0293531 ((2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid)

SMILES for NP0293531 ((2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid)

INCHI for NP0293531 ((2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid)

Structure for NP0293531 ((2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid)

3D Structure for NP0293531 ((2s)-3-(3,4-dihydroxyphenyl)-2-{[(2e)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]amino}propanoic acid)