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Showing NP-Card for 3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid (NP0352286)

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Record Information
Version2.0
Created at2026-02-06 03:56:55 UTC
Updated at2026-02-06 04:06:17 UTC
NP-MRD IDNP0352286
Natural Product DOIhttps://doi.org/10.57994/5500
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid
Description 3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid was first documented in 2020 (PMID: 32193929).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0352286 (3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid)


  Mrv2104 03072301102D          

 17 17  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  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
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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
    1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
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3D MOL for NP0352286 (3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid)

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3D SDF for NP0352286 (3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid)

  Mrv2104 03072301102D          

 17 17  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  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
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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
    1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0352286

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O3/c1-10(9-11-7-5-4-6-8-11)12(15)14(2,3)13(16)17/h4-9,12,15H,1-3H3,(H,16,17)/b10-9+/t12-/m1/s1

> <INCHI_KEY>
MRLQOAFAPRLGIF-BZYZDCJZSA-N

> <FORMULA>
C14H18O3

> <MOLECULAR_WEIGHT>
234.295

> <EXACT_MASS>
234.12559444

$$$$

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3D-SDF for NP0352286 (3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid)
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PDB for NP0352286 (3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid)
HEADER    PROTEIN                                 07-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-23         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104   5.596   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564   8.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0352286 (3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid)
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SMILES for NP0352286 (3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid)
C\C(=C/C1=CC=CC=C1)[C@@H](O)C(C)(C)C(O)=O
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INCHI for NP0352286 (3-hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid)
InChI=1S/C14H18O3/c1-10(9-11-7-5-4-6-8-11)12(15)14(2,3)13(16)17/h4-9,12,15H,1-3H3,(H,16,17)/b10-9+/t12-/m1/s1
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SynonymsNot Available
Chemical FormulaC14H18O3
Average Mass234.2950 Da
Monoisotopic Mass234.12559 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C\C(=C/C1=CC=CC=C1)[C@@H](O)C(C)(C)C(O)=O
InChI Identifier
InChI=1S/C14H18O3/c1-10(9-11-7-5-4-6-8-11)12(15)14(2,3)13(16)17/h4-9,12,15H,1-3H3,(H,16,17)/b10-9+/t12-/m1/s1
InChI KeyMRLQOAFAPRLGIF-BZYZDCJZSA-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)epoynton@sfu.caNot AvailableNot Available2026-02-06View Spectrum
1D NMR13C NMR Spectrum (1D, 100.0, Acetone-d6, simulated)epoynton@sfu.caNot AvailableNot Available2026-02-06View 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