NP-MRD: Showing NP-Card for 2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid (NP0218217)

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Record Information

Version

2.0

Created at

2022-09-05 18:48:28 UTC

Updated at

2022-09-05 18:48:28 UTC

NP-MRD ID

NP0218217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid

Description

2-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220482D          

 27 27  0  0  0  0            999 V2000
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.0000    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
    2.1434   -0.4125    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 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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    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  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
   -6.0528   -0.1392    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292    1.3165    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    2.1346    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    1.9772    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.5809    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    0.7893    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    1.5642   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    0.2644    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.2948    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.9595    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    0.3938   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.0133   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -1.2697    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -0.8648    1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -1.9565   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -2.3555   -1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -2.9772   -2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -3.3678   -3.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -3.2410   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327   -2.8416   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -2.2024   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -1.8452    1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    1.2368   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.7423   -1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.5787   -1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5389    1.8888    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2129    1.6670   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530   -0.2829   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0907   -0.5772    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -0.6737    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485    3.1990    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    2.5212    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    2.6016   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    0.0043    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    0.1313   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.6143   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    2.6507   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    1.0836   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.3127    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    0.8419    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -0.7337    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    2.0206    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -1.5220   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -1.5672    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -2.1913   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -3.8194   -4.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308   -3.7356   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489   -3.0269   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -1.4302    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    3.2513   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0701    1.3941    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    2.9539    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1207    1.2902   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 26  1  0
 26 27  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 11 23  1  0
 23 25  1  0
 23 24  2  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 25 50  1  0
M  END


  Mrv1652309052220482D          

 27 27  0  0  0  0            999 V2000
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.0000    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
    2.1434   -0.4125    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 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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    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  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)=CCCC(C)=CCC=C(CC(=O)C1=CC(O)=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-14(5-3-7-15(2)13-22)6-4-8-16(21(26)27)11-20(25)18-12-17(23)9-10-19(18)24/h6-10,12,22-24H,3-5,11,13H2,1-2H3,(H,26,27)

> <INCHI_KEY>
JHFPPFNPDFTJSI-UHFFFAOYSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.82724094491425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid

> <JCHEM_LOGP>
3.8306568106666674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.196630600488758

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.111319914582558

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162576364

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
106.14619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
2-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoate	Generator

Chemical Formula

C₂₁H₂₆O₆

Average Mass

374.4330 Da

Monoisotopic Mass

374.17294 Da

IUPAC Name

2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid

Traditional Name

2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid

CAS Registry Number

Not Available

SMILES

CC(CO)=CCCC(C)=CCC=C(CC(=O)C1=CC(O)=CC=C1O)C(O)=O

InChI Identifier

InChI=1S/C21H26O6/c1-14(5-3-7-15(2)13-22)6-4-8-16(21(26)27)11-20(25)18-12-17(23)9-10-19(18)24/h6-10,12,22-24H,3-5,11,13H2,1-2H3,(H,26,27)

InChI Key

JHFPPFNPDFTJSI-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Alkyl-phenylketone
Prenylbenzoquinol
Butyrophenone
Phenylketone
Medium-chain keto acid
Aryl alkyl ketone
Aryl ketone
Hydroquinone
Gamma-keto acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Methyl-branched fatty acid
Phenol
Hydroxy fatty acid
Branched fatty acid
Fatty acyl
Benzenoid
Unsaturated fatty acid
Keto acid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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
logP	3.83	ChemAxon
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	106.15 m³·mol⁻¹	ChemAxon
Polarizability	39.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

163031516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid (NP0218217)

MOL for NP0218217 (2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid)

3D MOL for NP0218217 (2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid)

3D SDF for NP0218217 (2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid)

3D-SDF for NP0218217 (2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid)

PDB for NP0218217 (2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid)

3D PDB for NP0218217 (2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid)

SMILES for NP0218217 (2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid)

INCHI for NP0218217 (2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid)

Structure for NP0218217 (2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid)

3D Structure for NP0218217 (2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid)