NP-MRD: Showing NP-Card for (S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one (NP0331498)

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Record Information

Version

1.0

Created at

2023-02-08 04:01:57 UTC

Updated at

2024-05-12 01:15:23 UTC

NP-MRD ID

NP0331498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652302082305012D          

 16 16  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 O   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
   -0.0000    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  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  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](O)CCCC[C@H]1CC=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O3/c1-10(2)12(14)8-4-3-6-11-7-5-9-13(15)16-11/h5,9-12,14H,3-4,6-8H2,1-2H3/t11-,12-/m0/s1

> <INCHI_KEY>
ATFOYMGEGCJBKJ-RYUDHWBXSA-N

> <FORMULA>
C13H22O3

> <MOLECULAR_WEIGHT>
226.316

> <EXACT_MASS>
226.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.429550622612823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-6-[(5S)-5-hydroxy-6-methylheptyl]-5,6-dihydro-2H-pyran-2-one

> <JCHEM_LOGP>
2.965471837666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.827165991655715

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.27796761995509

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1247966786024062

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
64.09129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-[(5S)-5-hydroxy-6-methylheptyl]-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-FEB-23         0                                  
HETATM    1  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₂₂O₃

Average Mass

226.3160 Da

Monoisotopic Mass

226.15689 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](O)CCCC[C@H]1CC=CC(=O)O1

InChI Identifier

InChI=1S/C13H22O3/c1-10(2)12(14)8-4-3-6-11-7-5-9-13(15)16-11/h5,9-12,14H,3-4,6-8H2,1-2H3/t11-,12-/m0/s1

InChI Key

ATFOYMGEGCJBKJ-RYUDHWBXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
fungicidicus SYH3		Not Available

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

Liu H, An M, Si H, Shan Y, Xu C, Hu G, Xie Y, Liu D, Li S, Qiu R, Zhang C, Wu Y: Identification of Cyclic Dipeptides and a New Compound (6-(5-Hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one) Produced by Streptomyces fungicidicus against Alternaria solani. Molecules. 2022 Sep 1;27(17):5649. doi: 10.3390/molecules27175649. [PubMed:36080412 ]

Showing NP-Card for (S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one (NP0331498)

MOL for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

3D MOL for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

3D SDF for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

3D-SDF for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

PDB for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

3D PDB for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

SMILES for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

INCHI for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

Structure for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)

3D Structure for NP0331498 ((S)-6-((S)-5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one)