NP-MRD: Showing NP-Card for 4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid (NP0246257)

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Record Information

Version

2.0

Created at

2022-09-07 07:39:43 UTC

Updated at

2022-09-07 07:39:43 UTC

NP-MRD ID

NP0246257

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid

Description

4-Hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid is found in Hericium erinaceus. Based on a literature review very few articles have been published on 4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209392D          

 26 27  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.3865    0.5570   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -0.2342   -2.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    0.0083   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.9813   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.1866    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    0.4635    1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -0.5285    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -1.2326    2.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.7296   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -1.7758   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -1.1553   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -1.4099   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -2.3915    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -0.7067   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    0.1067    0.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9885   -0.6237    1.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    1.0205    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    0.7594    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -0.5464    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    1.8900   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    1.7287   -0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276    3.1509   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147    0.9122    2.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    1.9300    2.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468    2.1416    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0217    2.9679    0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    0.3488   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    1.6346   -3.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.2909   -4.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    1.5905   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -1.9630    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -2.4718    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -2.2864   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -0.4288   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -1.8676    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.7503    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -3.3022    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.0295   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -1.4099   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    0.7702    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -1.2564    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    2.0736    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681   -0.5025   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -1.4126   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -0.7359    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    3.8241   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131    1.2755    3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953    0.0791    3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 22  1  0
 20 21  2  0
  9  3  1  0
 25  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 23 47  1  0
 23 48  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  1
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
M  END


  Mrv1652309072209392D          

 26 27  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0246257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(COC2=O)C(O)=C1CC=C(C)CC(O)C=C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-10(6-12(20)7-11(2)18(22)23)4-5-13-16(25-3)8-14-15(17(13)21)9-26-19(14)24/h4,7-8,12,20-21H,5-6,9H2,1-3H3,(H,22,23)

> <INCHI_KEY>
FUNURVVEMQFKSS-UHFFFAOYSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.98856392305351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid

> <JCHEM_LOGP>
2.4158763003333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.00430700222344

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.234581332501651

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9041809163873884

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
96.36009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.865   9.003   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.199   8.233   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.865  10.543   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.199  11.313   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.533  10.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.199  12.853   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.533  13.623   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.865  13.623   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.173   2.843   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.744   0.132   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    6   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    5   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoate	Generator

Chemical Formula

C₁₉H₂₂O₇

Average Mass

362.3780 Da

Monoisotopic Mass

362.13655 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(COC2=O)C(O)=C1CC=C(C)CC(O)C=C(C)C(O)=O

InChI Identifier

InChI=1S/C19H22O7/c1-10(6-12(20)7-11(2)18(22)23)4-5-13-16(25-3)8-14-15(17(13)21)9-26-19(14)24/h4,7-8,12,20-21H,5-6,9H2,1-3H3,(H,22,23)

InChI Key

FUNURVVEMQFKSS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hericium erinaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Isobenzofuranone
Phthalide
Monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
Isocoumaran
Medium-chain hydroxy acid
Medium-chain fatty acid
Anisole
1-hydroxy-4-unsubstituted benzenoid
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Alkyl aryl ether
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

162814792

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid (NP0246257)

MOL for NP0246257 (4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid)

3D MOL for NP0246257 (4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid)

3D SDF for NP0246257 (4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid)

3D-SDF for NP0246257 (4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid)

PDB for NP0246257 (4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid)

3D PDB for NP0246257 (4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid)

SMILES for NP0246257 (4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid)

INCHI for NP0246257 (4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid)

Structure for NP0246257 (4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid)

3D Structure for NP0246257 (4-hydroxy-8-(4-hydroxy-6-methoxy-1-oxo-3h-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid)