NP-MRD: Showing NP-Card for 4-O-8', 5'-5''-dehydrotriferulic acid (NP0030812)

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Record Information

Version

2.0

Created at

2021-06-19 22:04:14 UTC

Updated at

2021-06-29 23:59:01 UTC

NP-MRD ID

NP0030812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-O-8', 5'-5''-dehydrotriferulic acid

Provided By

JEOL Database JEOL Logo

Description

4-O-8',5'-5''-Dehydrotriferulic acid, also known as 5-5',8'-O-4''-triferulic acid, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 4-O-8', 5'-5''-dehydrotriferulic acid was first documented in 2003 (Rouau, X., et al.). Based on a literature review a small amount of articles have been published on 4-O-8',5'-5''-Dehydrotriferulic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100043D          

 68 70  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100043D          

 68 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0030812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O\C(=C(\[H])C2=C([H])C(=C(O[H])C(OC([H])([H])[H])=C2[H])C2=C(O[H])C(OC([H])([H])[H])=C([H])C(\C([H])=C(/[H])C(=O)O[H])=C2[H])C(=O)O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15,35-36H,1-3H3,(H,31,32)(H,33,34)(H,37,38)/b8-5+,9-6+,25-15-

> <INCHI_KEY>
PIXLMMCJKULCET-VVYRROKUSA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.5202

> <EXACT_MASS>
578.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.25448453077704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.314042893

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.440627637367424

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.772609035480188

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4224948706302

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
151.7786

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.943  -1.816   2.909  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.006  -2.403   2.016  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.033  -1.611   1.596  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.085  -0.221   1.745  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173   0.515   1.249  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.227   1.981   1.321  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.153   2.763   1.140  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.309   4.223   1.099  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.337   4.857   1.233  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.873   4.786   0.802  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.251  -0.166   0.671  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.211  -1.552   0.516  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.081  -2.264   0.929  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.962  -3.622   0.723  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.338  -4.165  -0.502  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.951  -3.717  -1.719  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.086  -2.561  -1.992  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.232  -2.509  -1.523  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.010  -1.377  -1.759  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.304  -1.188  -1.338  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.929  -2.295  -0.697  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.459  -0.299  -2.475  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.246   0.812  -2.679  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.153  -0.333  -2.987  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.438   0.787  -3.746  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.563   2.057  -3.153  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.124   3.144  -3.843  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.290   4.465  -3.217  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.383   5.017  -2.397  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.569   6.318  -1.738  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.155   6.740  -0.849  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.620   7.015  -2.191  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.599   2.956  -5.149  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.490   1.710  -5.765  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.907   1.400  -7.037  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.459   2.462  -7.806  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.915   0.641  -5.058  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.823  -0.578  -5.689  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.605  -1.490  -2.734  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.177  -5.393  -0.403  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.557  -5.908   0.635  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.525  -5.931  -1.587  0.00  0.00           O+0
HETATM   43  H   UNK     0       2.619  -2.607   3.251  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.549  -1.061   2.399  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.448  -1.397   3.792  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.728   0.311   2.226  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.213   2.423   1.461  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.840   2.374   0.951  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.666   5.731   0.594  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.117   0.380   0.303  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.048  -2.059   0.047  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.294  -4.215  -2.624  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.613  -3.349  -0.952  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.966  -3.167  -1.359  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.960  -2.008  -0.467  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.433  -2.535   0.248  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.111   0.580  -2.290  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.219   2.183  -2.128  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.210   4.992  -3.459  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.544   4.514  -2.143  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.635   7.822  -1.637  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.042   3.800  -5.667  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.729   3.264  -7.955  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.378   2.843  -7.348  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.720   2.061  -8.790  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.171  -0.424  -6.588  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.626  -1.542  -3.108  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.060  -6.711  -1.329  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3   13    4    2                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4   11    6                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   49                                                       
CONECT   11    5   12   50                                                  
CONECT   12   11   13   51                                                  
CONECT   13   14    3   12                                                  
CONECT   14   15   13                                                       
CONECT   15   14   40   16                                                  
CONECT   16   17   15   52                                                  
CONECT   17   18   39   16                                                  
CONECT   18   19   17   53                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   54   55   56                                             
CONECT   22   23   24   19                                                  
CONECT   23   22   57                                                       
CONECT   24   39   25   22                                                  
CONECT   25   24   37   26                                                  
CONECT   26   27   25   58                                                  
CONECT   27   26   33   28                                                  
CONECT   28   27   29   59                                                  
CONECT   29   28   30   60                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   61                                                       
CONECT   33   27   34   62                                                  
CONECT   34   37   35   33                                                  
CONECT   35   34   36                                                       
CONECT   36   35   63   64   65                                             
CONECT   37   34   38   25                                                  
CONECT   38   37   66                                                       
CONECT   39   17   24   67                                                  
CONECT   40   15   42   41                                                  
CONECT   41   40                                                            
CONECT   42   40   68                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   23                                                            
CONECT   58   26                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   36                                                            
CONECT   64   36                                                            
CONECT   65   36                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   42                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

RDKit          3D

68 70  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
4-O-8',5'-5''-Dehydrotriferulate	Generator
5-5',8'-O-4''-Triferulic acid	HMDB
(2Z)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoate	HMDB
4-8',5'-5''-Dehydrotriferulate	HMDB

Chemical Formula

C₃₀H₂₆O₁₂

Average Mass

578.5202 Da

Monoisotopic Mass

578.14243 Da

IUPAC Name

(2Z)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

Traditional Name

(2Z)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O\C(=C(\[H])C2=C([H])C(=C(O[H])C(OC([H])([H])[H])=C2[H])C2=C(O[H])C(OC([H])([H])[H])=C([H])C(\C([H])=C(/[H])C(=O)O[H])=C2[H])C(=O)O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15,35-36H,1-3H3,(H,31,32)(H,33,34)(H,37,38)/b8-5+,9-6+,25-15-

InChI Key

PIXLMMCJKULCET-VVYRROKUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Not Available

Substituents

Not Available

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	3.93	ALOGPS
logP	4.31	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	151.78 m³·mol⁻¹	ChemAxon
Polarizability	58.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0029298

DrugBank ID

Not Available

Phenol Explorer Compound ID

562

FoodDB ID

FDB000306

KNApSAcK ID

Not Available

Chemspider ID

28637678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71578617

PDB ID

Not Available

ChEBI ID

176125

Good Scents ID

Not Available

References

General References

Rouau, X., et al. (2003). Rouau, X., et al., Phytochemistry 63, 899 (2003). Phytochem..

Showing NP-Card for 4-O-8', 5'-5''-dehydrotriferulic acid (NP0030812)

MOL for NP0030812 (4-O-8', 5'-5''-dehydrotriferulic acid)

3D MOL for NP0030812 (4-O-8', 5'-5''-dehydrotriferulic acid)

3D SDF for NP0030812 (4-O-8', 5'-5''-dehydrotriferulic acid)

3D-SDF for NP0030812 (4-O-8', 5'-5''-dehydrotriferulic acid)

PDB for NP0030812 (4-O-8', 5'-5''-dehydrotriferulic acid)

3D PDB for NP0030812 (4-O-8', 5'-5''-dehydrotriferulic acid)

SMILES for NP0030812 (4-O-8', 5'-5''-dehydrotriferulic acid)

INCHI for NP0030812 (4-O-8', 5'-5''-dehydrotriferulic acid)

Structure for NP0030812 (4-O-8', 5'-5''-dehydrotriferulic acid)

3D Structure for NP0030812 (4-O-8', 5'-5''-dehydrotriferulic acid)