NP-MRD: Showing NP-Card for Kitaniitetronin G (NP0331548)

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Record Information

Version

2.0

Created at

2023-03-17 17:44:47 UTC

Updated at

2026-02-26 00:55:04 UTC

NP-MRD ID

NP0331548

Natural Product DOI

https://doi.org/10.57994/0524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kitaniitetronin G

Description

Kitaniitetronin G belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Kitaniitetronin G was first documented in 2023 (PMID: 36876998). Based on a literature review very few articles have been published on Kitaniitetronin G.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303172318442D          

 15 16  0  0  1  0            999 V2000
    2.0367   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1OC(=O)C(CC2=CC=CC=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O3/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3/t8-/m1/s1

> <INCHI_KEY>
GWGFYFTYDQLPPB-MRVPVSSYSA-N

> <FORMULA>
C12H12O3

> <MOLECULAR_WEIGHT>
204.225

> <EXACT_MASS>
204.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.724428874483714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-3-benzyl-4-hydroxy-5-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
2.256266841333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.849289285876502

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.640827227977173

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8925021339488355

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
56.611600000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-3-benzyl-4-hydroxy-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  O   UNK     0       3.802  -0.885   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.572  -4.795   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.916  -0.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3   14                                                       
CONECT    6    2    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    6    5   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₂O₃

Average Mass

204.2250 Da

Monoisotopic Mass

204.07864 Da

IUPAC Name

(5R)-3-benzyl-4-hydroxy-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

(5R)-3-benzyl-4-hydroxy-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(=O)C(CC2=CC=CC=C2)=C1O

InChI Identifier

InChI=1S/C12H12O3/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3/t8-/m1/s1

InChI Key

GWGFYFTYDQLPPB-MRVPVSSYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2023-03-17	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-26	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Kitasatospora niigatensis DSM 44781		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
Monosaccharide
2-furanone
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	2.26	ChemAxon
pKa (Strongest Acidic)	5.64	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.61 m³·mol⁻¹	ChemAxon
Polarizability	20.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tian W, Chen X, Zhang J, Zheng M, Wei G, Deng Z, Qu X: Biosynthesis of Tetronates by a Nonribosomal Peptide Synthetase-Polyketide Synthase System. Org Lett. 2023 Mar 17;25(10):1628-1632. doi: 10.1021/acs.orglett.3c00103. Epub 2023 Mar 6. [PubMed:36876998 ]
DOI: 10.1021/acs.orglett.3c00103

Showing NP-Card for Kitaniitetronin G (NP0331548)

MOL for NP0331548 (Kitaniitetronin G)

3D MOL for NP0331548 (Kitaniitetronin G)

3D SDF for NP0331548 (Kitaniitetronin G)

3D-SDF for NP0331548 (Kitaniitetronin G)

PDB for NP0331548 (Kitaniitetronin G)

3D PDB for NP0331548 (Kitaniitetronin G)

SMILES for NP0331548 (Kitaniitetronin G)

INCHI for NP0331548 (Kitaniitetronin G)

Structure for NP0331548 (Kitaniitetronin G)

3D Structure for NP0331548 (Kitaniitetronin G)