NP-MRD: Showing NP-Card for 4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate (NP0290402)

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Record Information

Version

2.0

Created at

2022-09-09 21:04:17 UTC

Updated at

2022-09-09 21:04:17 UTC

NP-MRD ID

NP0290402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate

Description

4-{[1-(3,5-Dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate is found in Talaromyces flavus. Based on a literature review very few articles have been published on 4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223042D          

 35 35  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092223042D          

 35 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0290402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(C)OC(=O)C1=C(O)C=C(O)C=C1CC(C)OC(=O)CC(C)OC(=O)CC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O12/c1-12(33-20(29)7-13(2)34-21(30)10-17(26)11-24)5-15-8-16(25)9-18(27)22(15)23(31)35-14(3)6-19(28)32-4/h8-9,12-14,17,24-27H,5-7,10-11H2,1-4H3

> <INCHI_KEY>
COTGXQLEZUUFKB-UHFFFAOYSA-N

> <FORMULA>
C23H32O12

> <MOLECULAR_WEIGHT>
500.497

> <EXACT_MASS>
500.18937647

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11705810150575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate

> <JCHEM_LOGP>
1.7429640083333329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.358114061340064

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.509764837119953

> <JCHEM_PKA_STRONGEST_BASIC>
-2.944954389483108

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999995

> <JCHEM_REFRACTIVITY>
119.49419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.670  -0.770   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  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Value	Source
4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoic acid	Generator

Chemical Formula

C₂₃H₃₂O₁₂

Average Mass

500.4970 Da

Monoisotopic Mass

500.18938 Da

IUPAC Name

4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate

Traditional Name

4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C)OC(=O)C1=C(O)C=C(O)C=C1CC(C)OC(=O)CC(C)OC(=O)CC(O)CO

InChI Identifier

InChI=1S/C23H32O12/c1-12(33-20(29)7-13(2)34-21(30)10-17(26)11-24)5-15-8-16(25)9-18(27)22(15)23(31)35-14(3)6-19(28)32-4/h8-9,12-14,17,24-27H,5-7,10-11H2,1-4H3

InChI Key

COTGXQLEZUUFKB-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
Talaromyces flavus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Benzoate ester
Phenylpropane
Benzoic acid or derivatives
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid methyl ester
Phenol
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
Vinylogous acid
Methyl ester
Secondary alcohol
Carboxylic acid ester
1,2-diol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	1.74	ChemAxon
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	119.49 m³·mol⁻¹	ChemAxon
Polarizability	49.12 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

78444611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583094

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate (NP0290402)

MOL for NP0290402 (4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate)

3D MOL for NP0290402 (4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate)

3D SDF for NP0290402 (4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate)

3D-SDF for NP0290402 (4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate)

PDB for NP0290402 (4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate)

3D PDB for NP0290402 (4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate)

SMILES for NP0290402 (4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate)

INCHI for NP0290402 (4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate)

Structure for NP0290402 (4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate)

3D Structure for NP0290402 (4-{[1-(3,5-dihydroxy-2-{[(4-methoxy-4-oxobutan-2-yl)oxy]carbonyl}phenyl)propan-2-yl]oxy}-4-oxobutan-2-yl 3,4-dihydroxybutanoate)