NP-MRD: Showing NP-Card for 3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate (NP0334323)

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Record Information

Version

2.0

Created at

2024-09-09 23:09:59 UTC

Updated at

2024-09-09 23:09:59 UTC

NP-MRD ID

NP0334323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate

Description

3-Methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate, also known as 4-hydroxy-3-methoxy-5-decaprenylbenzoate or 3-decaprenyl-4-hydroxy-5-methoxybenzoate, is a member of the class of compounds known as polyterpenoids. Polyterpenoids are terpenoids consisting of more than eight isoprene units. 3-Methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-Methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate can be found in a number of food items such as calabash, feijoa, sesame, and okra, which makes 3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301422D          

 71 71  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  59  -1
M  END


  Mrv2104 05252301422D          

 71 71  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 53  2  0  0  0  0
 41 54  1  0  0  0  0
 42 54  2  0  0  0  0
 42 55  1  0  0  0  0
 43 55  2  0  0  0  0
 43 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 57  2  0  0  0  0
 56 62  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  2  0  0  0  0
 58 61  1  0  0  0  0
M  CHG  1  59  -1
M  END
> <DATABASE_ID>
NP0334323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24-,46-26-,47-28-,48-30-,49-32-,50-34-,51-36-,52-38-,53-40+

> <INCHI_KEY>
WCQCNOIKXGNDLX-BLXIJDPBSA-M

> <FORMULA>
C58H87O4

> <MOLECULAR_WEIGHT>
848.331

> <EXACT_MASS>
847.660984861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
102.20101371353206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carboxy-2-[(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxybenzen-1-olate

> <JCHEM_LOGP>
17.835587610999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94973344142635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.123354778746248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903048193311705

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
290.7747999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-carboxy-2-[(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   63  H   UNK     0      13.337  10.780   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      17.338  13.090   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      21.339   6.160   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      14.670   3.850   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      14.670  -0.770   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      20.005  -5.390   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.003  -5.390   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.669   1.540   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
CONECT    1   44                                                            
CONECT    2   44                                                            
CONECT    3   45                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7   49                                                            
CONECT    8   50                                                            
CONECT    9   51                                                            
CONECT   10   52                                                            
CONECT   11   53                                                            
CONECT   12   62                                                            
CONECT   13   22   23                                                       
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   28   29                                                       
CONECT   17   30   31                                                       
CONECT   18   32   33                                                       
CONECT   19   34   35                                                       
CONECT   20   36   37                                                       
CONECT   21   38   39                                                       
CONECT   22   13   44                                                       
CONECT   23   13   45                                                       
CONECT   24   14   63   45                                                  
CONECT   25   14   46                                                       
CONECT   26   15   64   46                                                  
CONECT   27   15   47                                                       
CONECT   28   16   65   47                                                  
CONECT   29   16   48                                                       
CONECT   30   17   66   48                                                  
CONECT   31   17   49                                                       
CONECT   32   18   67   49                                                  
CONECT   33   18   50                                                       
CONECT   34   19   68   50                                                  
CONECT   35   19   51                                                       
CONECT   36   20   69   51                                                  
CONECT   37   20   52                                                       
CONECT   38   21   70   52                                                  
CONECT   39   21   53                                                       
CONECT   40   71   41   53                                                  
CONECT   41   40   54                                                       
CONECT   42   54   55                                                       
CONECT   43   55   56                                                       
CONECT   44    1    2   22                                                  
CONECT   45    3   23   24                                                  
CONECT   46    4   25   26                                                  
CONECT   47    5   27   28                                                  
CONECT   48    6   29   30                                                  
CONECT   49    7   31   32                                                  
CONECT   50    8   33   34                                                  
CONECT   51    9   35   36                                                  
CONECT   52   10   37   38                                                  
CONECT   53   11   39   40                                                  
CONECT   54   41   42   57                                                  
CONECT   55   42   43   58                                                  
CONECT   56   43   57   62                                                  
CONECT   57   54   56   59                                                  
CONECT   58   55   60   61                                                  
CONECT   59   57                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
CONECT   62   12   56                                                       
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   32                                                            
CONECT   68   34                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   40                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END

View in JSmol

Synonyms

Value	Source
3-Methoxy-4-hydroxy-5-all-trans-decaprenylbenzoic acid	Generator

Chemical Formula

C₅₈H₈₇O₄

Average Mass

848.3310 Da

Monoisotopic Mass

847.66098 Da

IUPAC Name

4-carboxy-2-[(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxybenzen-1-olate

Traditional Name

4-carboxy-2-[(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxybenzenolate

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24-,46-26-,47-28-,48-30-,49-32-,50-34-,51-36-,52-38-,53-40+

InChI Key

WCQCNOIKXGNDLX-BLXIJDPBSA-M

Experimental Spectra

Not Available

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 polyterpenoids. These are terpenoids consisting of more than eight isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyterpenoids

Direct Parent

Polyterpenoids

Alternative Parents

Substituents

Polyterpenoid
M-methoxybenzoic acid or derivatives
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Phenoxide
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic anion
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	17.84	ChemAxon
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.59 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	290.77 m³·mol⁻¹	ChemAxon
Polarizability	102.2 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

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

Not Available

Showing NP-Card for 3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate (NP0334323)

MOL for NP0334323 (3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate)

3D MOL for NP0334323 (3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate)

3D SDF for NP0334323 (3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate)

3D-SDF for NP0334323 (3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate)

PDB for NP0334323 (3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate)

3D PDB for NP0334323 (3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate)

SMILES for NP0334323 (3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate)

INCHI for NP0334323 (3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate)

Structure for NP0334323 (3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate)

3D Structure for NP0334323 (3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate)