NP-MRD: Showing NP-Card for Agaritinal (NP0049700)

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Record Information

Version

2.0

Created at

2022-03-17 21:16:41 UTC

Updated at

2022-03-17 21:16:42 UTC

NP-MRD ID

NP0049700

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agaritinal

Description

Agaritinal is found in Agaricus campestris .

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920442D          

 20 20  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   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
    0.7145   -0.4125    0.0000 C   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  4  0  0  0
 16  7  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 10 20  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0049700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](N)(CCC(O)=NNC1=CC=C(C=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,7,10,14H,5-6,13H2,(H,15,17)(H,18,19)/t10-/m0/s1

> <INCHI_KEY>
OLPOUQMVOMXOGV-JTQLQIEISA-N

> <FORMULA>
C12H15N3O4

> <MOLECULAR_WEIGHT>
265.2652

> <EXACT_MASS>
265.106255983

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.967047249132595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(4-formylphenyl)-C-hydroxycarbonohydrazonoyl]butanoic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.4434254800236532

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.389195912861247

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8237191859847757

> <JCHEM_PKA_STRONGEST_BASIC>
9.536078864226234

> <JCHEM_POLAR_SURFACE_AREA>
125.01

> <JCHEM_REFRACTIVITY>
69.89620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(4-formylphenyl)-C-hydroxycarbonohydrazonoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    8   16                                                       
CONECT    8    1    2    7                                                  
CONECT    9    3    4   14                                                  
CONECT   10    5   12   13   20                                             
CONECT   11    6   15   17                                                  
CONECT   12   10   18   19                                                  
CONECT   13   10                                                            
CONECT   14    9   15                                                       
CONECT   15   11   14                                                       
CONECT   16    7                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   12                                                            
CONECT   20   10                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₅N₃O₄

Average Mass

265.2652 Da

Monoisotopic Mass

265.10626 Da

IUPAC Name

(2S)-2-amino-4-[(4-formylphenyl)-C-hydroxycarbonohydrazonoyl]butanoic acid

Traditional Name

(2S)-2-amino-4-[(4-formylphenyl)-C-hydroxycarbonohydrazonoyl]butanoic acid

CAS Registry Number

114847-20-0

SMILES

[H][C@](N)(CCC(O)=NNC1=CC=C(C=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C12H15N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,7,10,14H,5-6,13H2,(H,15,17)(H,18,19)/t10-/m0/s1

InChI Key

OLPOUQMVOMXOGV-JTQLQIEISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Agaricus campestris	Fungi	KNApSAcK
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid
L-alpha-amino acid
Benzaldehyde
Benzoyl
Phenylhydrazine
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Amino acid
Carboxylic acid hydrazide
Carboxylic acid
Monocarboxylic acid or derivatives
Aldehyde
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
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	-0.74	ALOGPS
logP	-1.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.82	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.01 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.9 m³·mol⁻¹	ChemAxon
Polarizability	26.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

FDB020496

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

15382846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Agaritinal (NP0049700)

MOL for NP0049700 (Agaritinal)

3D MOL for NP0049700 (Agaritinal)

3D SDF for NP0049700 (Agaritinal)

3D-SDF for NP0049700 (Agaritinal)

PDB for NP0049700 (Agaritinal)

3D PDB for NP0049700 (Agaritinal)

SMILES for NP0049700 (Agaritinal)

INCHI for NP0049700 (Agaritinal)

Structure for NP0049700 (Agaritinal)

3D Structure for NP0049700 (Agaritinal)