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Showing NP-Card for (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol (NP0353796)

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Record Information
Version2.0
Created at2026-02-26 22:51:22 UTC
Updated at2026-02-27 00:00:36 UTC
NP-MRD IDNP0353796
Natural Product DOIhttps://doi.org/10.57994/8342
Secondary Accession NumbersNone
Natural Product Identification
Common Name(5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol
Description (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol was first documented in 2020 (PMID: 32193929).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0353796 ((5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)


  Mrv2104 03272320032D          

 16 16  0  0  1  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  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
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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  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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
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3D MOL for NP0353796 ((5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)

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3D SDF for NP0353796 ((5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)

  Mrv2104 03272320032D          

 16 16  0  0  1  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  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
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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  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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCO)=C\[C@H](O)[C@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O3/c1-10(7-8-14)9-12(15)13(16)11-5-3-2-4-6-11/h2-6,9,12-16H,7-8H2,1H3/b10-9-/t12-,13+/m0/s1

> <INCHI_KEY>
XJDKBCHWWAMWLJ-GWJJPBGRSA-N

> <FORMULA>
C13H18O3

> <MOLECULAR_WEIGHT>
222.284

> <EXACT_MASS>
222.12559444

$$$$

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3D-SDF for NP0353796 ((5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)
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PDB for NP0353796 ((5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)
HEADER    PROTEIN                                 27-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAR-23         0                                  
HETATM    1  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0353796 ((5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)
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SMILES for NP0353796 ((5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)
C\C(CCO)=C\[C@H](O)[C@H](O)C1=CC=CC=C1
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INCHI for NP0353796 ((5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)
InChI=1S/C13H18O3/c1-10(7-8-14)9-12(15)13(16)11-5-3-2-4-6-11/h2-6,9,12-16H,7-8H2,1H3/b10-9-/t12-,13+/m0/s1
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SynonymsNot Available
Chemical FormulaC13H18O3
Average Mass222.2840 Da
Monoisotopic Mass222.12559 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C\C(CCO)=C\[C@H](O)[C@H](O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O3/c1-10(7-8-14)9-12(15)13(16)11-5-3-2-4-6-11/h2-6,9,12-16H,7-8H2,1H3/b10-9-/t12-,13+/m0/s1
InChI KeyXJDKBCHWWAMWLJ-GWJJPBGRSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.0, Acetone-d6, simulated)[email protected]Not AvailableNot Available2026-02-26View Spectrum
1D NMR13C NMR Spectrum (1D, 100.0, Acetone-d6, simulated)[email protected]Not AvailableNot Available2026-02-26View Spectrum
Species
Species of Origin
Species NameSourceReference
Favolaschia sp. BCC 18686
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.9b00647
  2. PMID: 32193929