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Showing NP-Card for S-Acetyl dihydroasparagusic acid (NP0048302)

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Record Information
Version2.0
Created at2022-03-17 20:54:18 UTC
Updated at2022-03-17 20:54:18 UTC
NP-MRD IDNP0048302
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-Acetyl dihydroasparagusic acid
DescriptionS-Acetyl dihydroasparagusic acid belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. S-Acetyl dihydroasparagusic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, S-Acetyl dihydroasparagusic acid has been detected, but not quantified in, asparagus and green vegetables. This could make S-acetyl dihydroasparagusic acid a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048302 (S-Acetyl dihydroasparagusic acid)


  Mrv0541 05061308402D          

 11 10  0  0  0  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
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3D MOL for NP0048302 (S-Acetyl dihydroasparagusic acid)

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3D SDF for NP0048302 (S-Acetyl dihydroasparagusic acid)

  Mrv0541 05061308402D          

 11 10  0  0  0  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048302

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)SCC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)

> <INCHI_KEY>
PXKKBEIPDBKGPW-UHFFFAOYSA-N

> <FORMULA>
C6H10O3S2

> <MOLECULAR_WEIGHT>
194.272

> <EXACT_MASS>
194.007135566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.96096538317034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.8019804466666666

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.171516623370586

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.121014111704437

> <JCHEM_PKA_STRONGEST_BASIC>
-6.019432218931654

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
46.919500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048302 (S-Acetyl dihydroasparagusic acid)
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PDB for NP0048302 (S-Acetyl dihydroasparagusic acid)
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       3.588   1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.746   0.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.413   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.255   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746   1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.255   4.207   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.414   1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.080   4.207   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -3.080  -0.413   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.921   1.897   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5   10                                                       
CONECT    3    5   11                                                       
CONECT    4    1    7   11                                                  
CONECT    5    2    3    6                                                  
CONECT    6    5    8    9                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0048302 (S-Acetyl dihydroasparagusic acid)
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SMILES for NP0048302 (S-Acetyl dihydroasparagusic acid)
CC(=O)SCC(CS)C(O)=O
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INCHI for NP0048302 (S-Acetyl dihydroasparagusic acid)
InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)
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View in JSmol
Synonyms
ValueSource
S-Acetyl dihydroasparagusateGenerator
3-(Acetylsulfanyl)-2-(sulfanylmethyl)propanoateGenerator
3-(Acetylsulphanyl)-2-(sulphanylmethyl)propanoateGenerator
3-(Acetylsulphanyl)-2-(sulphanylmethyl)propanoic acidGenerator
Chemical FormulaC6H10O3S2
Average Mass194.2720 Da
Monoisotopic Mass194.00714 Da
IUPAC Name3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid
Traditional Name3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid
CAS Registry Number38146-83-7
SMILES
CC(=O)SCC(CS)C(O)=O
InChI Identifier
InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)
InChI KeyPXKKBEIPDBKGPW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Asparagus officinalisFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentBranched fatty acids  
Alternative Parents
Substituents
  • Branched fatty acid
    • 

  • Thiocarboxylic acid ester
    • 

  • Carbothioic s-ester
    • 

  • Alkylthiol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organosulfur compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.56ALOGPS
logP0.8ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.92 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035717  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014441  
KNApSAcK IDC00000306  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85798858  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References