NP-MRD: Showing NP-Card for Kitaniitetronin E (NP0331550)

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Record Information

Version

2.0

Created at

2023-03-17 17:48:10 UTC

Updated at

2024-09-03 04:16:05 UTC

NP-MRD ID

NP0331550

Natural Product DOI

https://doi.org/10.57994/0526

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kitaniitetronin E

Description

Kitaniitetronin E belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Kitaniitetronin E.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303172318482D          

 14 14  0  0  1  0            999 V2000
    0.4549   -0.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7461    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.1975    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1=C(O)[C@@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8,12H,3-7H2,1-2H3/t8-/m1/s1

> <INCHI_KEY>
CXNWPJYGTDEMHD-MRVPVSSYSA-N

> <FORMULA>
C11H18O3

> <MOLECULAR_WEIGHT>
198.262

> <EXACT_MASS>
198.12559444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.463199661444825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.9007375286666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.881570635968739

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.943078227378101

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7602975155536145

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
54.9206

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-3-hexyl-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       0.849  -0.593   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.169   0.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.139   2.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.393   1.897   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.909   3.392   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.576   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.243   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.577   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.911   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.578   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.415   3.072   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.560   4.102   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   13                                                       
CONECT    6    2    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    6    5   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₈O₃

Average Mass

198.2620 Da

Monoisotopic Mass

198.12559 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCC1=C(O)[C@@H](C)OC1=O

InChI Identifier

InChI=1S/C11H18O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8,12H,3-7H2,1-2H3/t8-/m1/s1

InChI Key

CXNWPJYGTDEMHD-MRVPVSSYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	littlesweet@sjtu.edu.cn	Not Available	Not Available	2023-03-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	littlesweet@sjtu.edu.cn	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	littlesweet@sjtu.edu.cn	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	littlesweet@sjtu.edu.cn	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

Not Available

Species

Species of Origin

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
Monosaccharide
2-furanone
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
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	2.9	ChemAxon
pKa (Strongest Acidic)	5.94	ChemAxon
pKa (Strongest Basic)	-6.8	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	5	ChemAxon
Refractivity	54.92 m³·mol⁻¹	ChemAxon
Polarizability	22.46 Å³	ChemAxon
Number of Rings	1	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

DOI: 10.1021/acs.orglett.3c00103

Showing NP-Card for Kitaniitetronin E (NP0331550)

MOL for NP0331550 (Kitaniitetronin E)

3D MOL for NP0331550 (Kitaniitetronin E)

3D SDF for NP0331550 (Kitaniitetronin E)

3D-SDF for NP0331550 (Kitaniitetronin E)

PDB for NP0331550 (Kitaniitetronin E)

3D PDB for NP0331550 (Kitaniitetronin E)

SMILES for NP0331550 (Kitaniitetronin E)

INCHI for NP0331550 (Kitaniitetronin E)

Structure for NP0331550 (Kitaniitetronin E)

3D Structure for NP0331550 (Kitaniitetronin E)