NP-MRD: Showing NP-Card for 1-alpha-Acevaltrate (NP0085497)

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Record Information

Version

2.0

Created at

2022-04-29 06:00:14 UTC

Updated at

2022-04-29 06:00:14 UTC

NP-MRD ID

NP0085497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-alpha-Acevaltrate

Description

1-Alpha-Acevaltrate, also known as 1-a-acevaltric acid or 1-α-acevaltrate, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 1-Alpha-Acevaltrate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-alpha-Acevaltrate has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and tea. 1-alpha-Acevaltrate is found in Valeriana jatamansi, Valeriana officinalis and Valeriana sp.. This could make 1-alpha-acevaltrate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307162D          

 34 36  0  0  0  0            999 V2000
    7.4519    7.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    6.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  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
    6.2144    6.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 23  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 05061307162D          

 34 36  0  0  0  0            999 V2000
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    3.7439    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0085497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1C=C2C(C(OC(=O)C(OC(C)=O)C(C)C)OC=C2COC(C)=O)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3

> <INCHI_KEY>
VSUJAXGURPSNJL-UHFFFAOYSA-N

> <FORMULA>
C24H32O10

> <MOLECULAR_WEIGHT>
480.5049

> <EXACT_MASS>
480.199547244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.8846214324806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(acetyloxy)methyl]-6-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1-yl 2-(acetyloxy)-3-methylbutanoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.8845366739999991

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.234047910867936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.145449435672437

> <JCHEM_POLAR_SURFACE_AREA>
126.96000000000002

> <JCHEM_REFRACTIVITY>
115.82059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(acetyloxy)methyl]-6-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1-yl 2-(acetyloxy)-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.910  14.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.910  11.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.600  12.805   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.146   8.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.524  10.452   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.140  12.805   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.520  10.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.830  11.471   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.989   9.976   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.600  10.137   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  11.483   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.290  11.471   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   15                                                            
CONECT    7   12   19                                                       
CONECT    8   17   18                                                       
CONECT    9   16   29                                                       
CONECT   10   16   30                                                       
CONECT   11   24   31                                                       
CONECT   12    1    2    7                                                  
CONECT   13    3    4   21                                                  
CONECT   14    5   25   29                                                  
CONECT   15    6   26   32                                                  
CONECT   16    9   10   17                                                  
CONECT   17    8   16   20                                                  
CONECT   18    8   24   33                                                  
CONECT   19    7   27   33                                                  
CONECT   20   17   23   24                                                  
CONECT   21   13   22   32                                                  
CONECT   22   21   28   34                                                  
CONECT   23   20   30   34                                                  
CONECT   24   11   18   20   31                                             
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   19                                                            
CONECT   28   22                                                            
CONECT   29    9   14                                                       
CONECT   30   10   23                                                       
CONECT   31   11   24                                                       
CONECT   32   15   21                                                       
CONECT   33   18   19                                                       
CONECT   34   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
1-a-Acevaltrate	Generator
1-a-Acevaltric acid	Generator
1-alpha-Acevaltric acid	Generator
1-Α-acevaltrate	Generator
1-Α-acevaltric acid	Generator
((6-Amino-1,3,5-triazin-2,4-diyl)diimino)bis-methanol	HMDB
((6-Amino-1,3,5-triazine-2,4-diyl)diimino)bismethanol	HMDB
4-[(Acetyloxy)methyl]-6-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1-yl 2-(acetyloxy)-3-methylbutanoic acid	Generator

Chemical Formula

C₂₄H₃₂O₁₀

Average Mass

480.5049 Da

Monoisotopic Mass

480.19955 Da

IUPAC Name

4-[(acetyloxy)methyl]-6-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1-yl 2-(acetyloxy)-3-methylbutanoate

Traditional Name

4-[(acetyloxy)methyl]-6-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1-yl 2-(acetyloxy)-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1C=C2C(C(OC(=O)C(OC(C)=O)C(C)C)OC=C2COC(C)=O)C11CO1

InChI Identifier

InChI=1S/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3

InChI Key

VSUJAXGURPSNJL-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Valeriana jatamansi	LOTUS Database	35616633
Valeriana officinalis	Plant	KNApSAcK
Valeriana sp.	Plant	KNApSAcK

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
Iridoid-skeleton
Bicyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.68	ALOGPS
logP	1.88	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.23	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	126.96 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	115.82 m³·mol⁻¹	ChemAxon
Polarizability	49.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0033653

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011755

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

131751474

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-alpha-Acevaltrate (NP0085497)

MOL for NP0085497 (1-alpha-Acevaltrate)

3D MOL for NP0085497 (1-alpha-Acevaltrate)

3D SDF for NP0085497 (1-alpha-Acevaltrate)

3D-SDF for NP0085497 (1-alpha-Acevaltrate)

PDB for NP0085497 (1-alpha-Acevaltrate)

3D PDB for NP0085497 (1-alpha-Acevaltrate)

SMILES for NP0085497 (1-alpha-Acevaltrate)

INCHI for NP0085497 (1-alpha-Acevaltrate)

Structure for NP0085497 (1-alpha-Acevaltrate)

3D Structure for NP0085497 (1-alpha-Acevaltrate)