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Showing NP-Card for 1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol (NP0353813)

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Record Information
Version2.0
Created at2026-02-28 09:52:21 UTC
Updated at2026-02-28 12:00:39 UTC
NP-MRD IDNP0353813
Natural Product DOIhttps://doi.org/10.57994/8370
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol
Description 1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol was first documented in 2020 (PMID: 32193929).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353813 (1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)


  Mrv2104 03292307042D          

 19 19  0  0  1  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
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3D MOL for NP0353813 (1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)

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3D SDF for NP0353813 (1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)

  Mrv2104 03292307042D          

 19 19  0  0  1  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353813

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-11(8-9-19-12(2)16)10-14(17)15(18)13-6-4-3-5-7-13/h3-7,10,14-15,17-18H,8-9H2,1-2H3/b11-10-/t14-,15+/m0/s1

> <INCHI_KEY>
BQIJALZVAYEIFB-UMZRIGFJSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.321

> <EXACT_MASS>
264.136159124

$$$$

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3D-SDF for NP0353813 (1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)
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PDB for NP0353813 (1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)
HEADER    PROTEIN                                 29-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-MAR-23         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0353813 (1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)
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SMILES for NP0353813 (1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)
CC(=O)OCC\C(C)=C/[C@H](O)[C@H](O)C1=CC=CC=C1
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INCHI for NP0353813 (1-O-acetyl (5S,6R,Z)-3-methyl-6-phenyl-3-hexene-1,5,6-triol)
InChI=1S/C15H20O4/c1-11(8-9-19-12(2)16)10-14(17)15(18)13-6-4-3-5-7-13/h3-7,10,14-15,17-18H,8-9H2,1-2H3/b11-10-/t14-,15+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H20O4
Average Mass264.3210 Da
Monoisotopic Mass264.13616 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(=O)OCC\C(C)=C/[C@H](O)[C@H](O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H20O4/c1-11(8-9-19-12(2)16)10-14(17)15(18)13-6-4-3-5-7-13/h3-7,10,14-15,17-18H,8-9H2,1-2H3/b11-10-/t14-,15+/m0/s1
InChI KeyBQIJALZVAYEIFB-UMZRIGFJSA-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 Available2026-02-28View Spectrum
1D NMR13C NMR Spectrum (1D, 100.0, Acetone-d6, simulated)[email protected]Not AvailableNot Available2026-02-28View 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