NP-MRD: Showing NP-Card for 3,4-dihydroxycinnamic acid; behenic acid (NP0201099)

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Record Information

Version

2.0

Created at

2022-09-04 20:04:45 UTC

Updated at

2022-09-04 20:04:46 UTC

NP-MRD ID

NP0201099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-dihydroxycinnamic acid; behenic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222042D          

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M  END

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M  END


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   10.1617    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8761    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8761   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5906   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5906   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8761   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8761   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)\C=C\C1=CC=C(O)C(O)=C1.CCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O2.C9H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h2-21H2,1H3,(H,23,24);1-5,10-11H,(H,12,13)/b;4-2+

> <INCHI_KEY>
ZDHKLPMRRSTBRC-QGLCECKVSA-N

> <FORMULA>
C31H52O6

> <MOLECULAR_WEIGHT>
520.751

> <EXACT_MASS>
520.376389394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
47.23137561290287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid; docosanoic acid

> <JCHEM_LOGP>
8.923994767666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
104.68959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
behenic acid; caffeic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -15.226   0.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.892  -0.321   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.559   0.449   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.225  -0.321   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.891   0.449   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.558  -0.321   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.224   0.449   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.890  -0.321   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.557   0.449   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.223  -0.321   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.889   0.449   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.556  -0.321   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.778   0.449   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.112  -0.321   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.445   0.449   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.779  -0.321   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.113   0.449   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.446  -0.321   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.780   0.449   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.114  -0.321   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.447   0.449   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.781  -0.321   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.115   0.449   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.781  -1.861   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.635   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.968   3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.302   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.968   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.302   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.302  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.636  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.636  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.302  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.302  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.968  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.635  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.968  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26                                                            
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₆

Average Mass

520.7510 Da

Monoisotopic Mass

520.37639 Da

IUPAC Name

(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid; docosanoic acid

Traditional Name

behenic acid; caffeic acid

CAS Registry Number

Not Available

SMILES

OC(=O)\C=C\C1=CC=C(O)C(O)=C1.CCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H44O2.C9H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h2-21H2,1H3,(H,23,24);1-5,10-11H,(H,12,13)/b;4-2+

InChI Key

ZDHKLPMRRSTBRC-QGLCECKVSA-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

Classification

Not classified

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	8.92	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	104.69 m³·mol⁻¹	ChemAxon
Polarizability	47.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4-dihydroxycinnamic acid; behenic acid (NP0201099)

MOL for NP0201099 (3,4-dihydroxycinnamic acid; behenic acid)

3D MOL for NP0201099 (3,4-dihydroxycinnamic acid; behenic acid)

3D SDF for NP0201099 (3,4-dihydroxycinnamic acid; behenic acid)

3D-SDF for NP0201099 (3,4-dihydroxycinnamic acid; behenic acid)

PDB for NP0201099 (3,4-dihydroxycinnamic acid; behenic acid)

3D PDB for NP0201099 (3,4-dihydroxycinnamic acid; behenic acid)

SMILES for NP0201099 (3,4-dihydroxycinnamic acid; behenic acid)

INCHI for NP0201099 (3,4-dihydroxycinnamic acid; behenic acid)

Structure for NP0201099 (3,4-dihydroxycinnamic acid; behenic acid)

3D Structure for NP0201099 (3,4-dihydroxycinnamic acid; behenic acid)