NP-MRD: Showing NP-Card for 5-(Hydroxymethyl-2-furoyl)glycine (NP0334465)

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Record Information

Version

2.0

Created at

2024-09-09 23:48:02 UTC

Updated at

2024-09-09 23:48:03 UTC

NP-MRD ID

NP0334465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(Hydroxymethyl-2-furoyl)glycine

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv1572004221603532D          

 14 14  0  0  0  0            999 V2000
    6.3687    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC=C(O1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12)

> <INCHI_KEY>
HBULKUDERNWOBN-UHFFFAOYSA-N

> <FORMULA>
C8H9NO5

> <MOLECULAR_WEIGHT>
199.162

> <EXACT_MASS>
199.048072394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.589221210055936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-1.2615565153333335

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.46816365068587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3954424325078265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9852374413517926

> <JCHEM_POLAR_SURFACE_AREA>
99.77

> <JCHEM_REFRACTIVITY>
45.202

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      11.888   2.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.382   1.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.220  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.190   0.563   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.658   0.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.221   0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.886   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.887  -0.564   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.553   0.206   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      15.095   1.809   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.552  -0.564   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.886   1.746   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.887  -2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.628  -0.420   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    7    9                                                       
CONECT    4    5   10                                                       
CONECT    5    1    4   14                                                  
CONECT    6    2    8   14                                                  
CONECT    7    3   11   12                                                  
CONECT    8    6    9   13                                                  
CONECT    9    3    8                                                       
CONECT   10    4                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Value	Source
2-{[5-(hydroxymethyl)furan-2-yl]formamido}acetate	Generator

Chemical Formula

C₈H₉NO₅

Average Mass

199.1620 Da

Monoisotopic Mass

199.04807 Da

IUPAC Name

2-{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

Traditional Name

{[5-(hydroxymethyl)furan-2-yl]formamido}acetic acid

CAS Registry Number

Not Available

SMILES

OCC1=CC=C(O1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12)

InChI Key

HBULKUDERNWOBN-UHFFFAOYSA-N

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 n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
2-heteroaryl carboxamide
Furoic acid or derivatives
Furan
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.57	ALOGPS
logP	-1.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.77 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.2 m³·mol⁻¹	ChemAxon
Polarizability	18.59 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

HMDB0240476

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093664

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

6537488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-(Hydroxymethyl-2-furoyl)glycine (NP0334465)

MOL for NP0334465 (5-(Hydroxymethyl-2-furoyl)glycine)

3D MOL for NP0334465 (5-(Hydroxymethyl-2-furoyl)glycine)

3D SDF for NP0334465 (5-(Hydroxymethyl-2-furoyl)glycine)

3D-SDF for NP0334465 (5-(Hydroxymethyl-2-furoyl)glycine)

PDB for NP0334465 (5-(Hydroxymethyl-2-furoyl)glycine)

3D PDB for NP0334465 (5-(Hydroxymethyl-2-furoyl)glycine)

SMILES for NP0334465 (5-(Hydroxymethyl-2-furoyl)glycine)

INCHI for NP0334465 (5-(Hydroxymethyl-2-furoyl)glycine)

Structure for NP0334465 (5-(Hydroxymethyl-2-furoyl)glycine)

3D Structure for NP0334465 (5-(Hydroxymethyl-2-furoyl)glycine)