NP-MRD: Showing NP-Card for 5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+ (NP0025864)

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Record Information

Version

2.0

Created at

2021-06-19 17:52:42 UTC

Updated at

2021-06-29 23:51:04 UTC

NP-MRD ID

NP0025864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+

Provided By

JEOL Database JEOL Logo

Description

5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+ is found in Leminda millecra. 5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+ was first documented in 2001 (McPhail, K. L., et al.). Based on a literature review very few articles have been published on (6E,10E)-12-(2,5-dihydroxy-4-methylphenyl)-2,6,10-trimethyldodeca-6,10-dien-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119523D          

 57 57  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119523D          

 57 57  0  0  0  0            999 V2000
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    1.3468   -1.2633    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -2.9318    3.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -2.6462    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -2.3271    5.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.0674    5.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    2.0752    5.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    4.1396   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    4.3567    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932    2.5659    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.9592    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    1.6386   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -1.0514    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.2580    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.1916    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.5985   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -1.8631   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.4852   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    0.9555   -3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -1.3382   -4.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.4981   -4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -2.5776   -5.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.5698   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    0.7197   -5.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -0.6856   -6.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.4790   -5.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  2  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
  5  4  1  0  0  0  0
 19 20  1  0  0  0  0
 11  9  2  0  0  0  0
 20 22  1  0  0  0  0
  4  3  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
  3  2  2  0  0  0  0
 12 13  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2 14  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  2  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
  6  5  1  0  0  0  0
 20 21  2  0  0  0  0
 15 16  1  0  0  0  0
 23 25  1  0  0  0  0
 11 37  1  0  0  0  0
  6 32  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  3 29  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 13 38  1  0  0  0  0
  8 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(O[H])C([H])=C1C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-15(2)11-20(23)12-17(4)8-6-7-16(3)9-10-19-14-21(24)18(5)13-22(19)25/h8-9,13-15,24-25H,6-7,10-12H2,1-5H3/b16-9+,17-8+

> <INCHI_KEY>
ZCOKHQKRINRIKC-AAZCYQLISA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.495

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.57908091845607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E)-12-(2,5-dihydroxy-4-methylphenyl)-2,6,10-trimethyldodeca-6,10-dien-4-one

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
6.153893867333332

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.67861757579991

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.750097016040808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.8813434565074205

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
106.70039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E)-12-(2,5-dihydroxy-4-methylphenyl)-2,6,10-trimethyldodeca-6,10-dien-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 57  0  0  0  0  0  0  0  0999 V2000
   -0.0698    3.6290   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    3.5184    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8662    3.1729    2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    1.7715    2.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7402   -0.8710    3.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -2.2741    4.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    0.1582    4.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    1.4610    4.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    2.4542    5.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2473    2.3438    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    1.3169   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1214   -0.4948    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -0.8075   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -0.6100   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -0.9832   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.0882   -3.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -0.8439   -4.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.9324   -4.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -0.0353   -5.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    4.6424   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    2.9280   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    3.4082   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    3.2546    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    3.9018    3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    3.4470    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    0.9521    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2033   -2.3271    5.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.0674    5.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    2.0752    5.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    4.1396   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    4.3567    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932    2.5659    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.9592    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    1.6386   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -1.0514    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.2580    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.1916    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.5985   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -1.8631   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.4852   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    0.9555   -3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -1.3382   -4.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.4981   -4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -2.5776   -5.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.5698   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    0.7197   -5.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -0.6856   -6.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.4790   -5.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  2  0
 16 17  2  0
 17 19  1  0
  5  4  1  0
 19 20  1  0
 11  9  2  0
 20 22  1  0
  4  3  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  3  2  2  0
 12 13  1  0
  9  7  1  0
  7  8  1  0
  2 14  1  0
  9 10  1  0
  7  6  2  0
  2  1  1  0
 14 15  1  0
 17 18  1  0
  6  5  1  0
 20 21  2  0
 15 16  1  0
 23 25  1  0
 11 37  1  0
  6 32  1  0
  4 30  1  0
  4 31  1  0
  3 29  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 13 38  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.070   3.629  -0.692  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.970   3.518   0.508  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.548   3.318   1.773  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.866   3.173   2.275  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.167   1.772   2.754  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.303   0.735   1.816  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.578  -0.567   2.234  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.684  -1.577   1.319  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.740  -0.871   3.587  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.036  -2.274   4.030  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.598   0.158   4.527  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.311   1.461   4.109  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.169   2.454   5.038  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.453   3.661   0.212  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.247   2.344   0.253  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.754   1.317  -0.734  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.256   0.092  -0.466  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.121  -0.495   0.915  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.788  -0.808  -1.586  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.296  -0.610  -1.830  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.559  -0.983  -1.020  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.111   0.088  -3.114  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.036  -0.844  -4.329  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.110  -1.932  -4.268  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.187  -0.035  -5.618  0.00  0.00           C+0
HETATM   26  H   UNK     0      -0.119   4.642  -1.104  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.384   2.928  -1.472  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.977   3.408  -0.476  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.295   3.255   2.565  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.014   3.902   3.080  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.609   3.447   1.519  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.187   0.952   0.758  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.347  -1.263   0.449  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.195  -2.932   3.788  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.941  -2.646   3.538  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.203  -2.327   5.111  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.711  -0.067   5.584  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.307   2.075   5.921  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.590   4.140  -0.767  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.896   4.357   0.937  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.293   2.566   0.006  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.263   1.959   1.277  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.819   1.639  -1.773  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.186  -1.051   1.012  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.118   0.258   1.706  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.944  -1.192   1.104  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.339  -0.599  -2.511  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.971  -1.863  -1.356  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.125   0.485  -2.986  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.547   0.956  -3.243  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.943  -1.338  -4.352  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.115  -1.498  -4.226  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.058  -2.578  -5.152  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.978  -2.570  -3.388  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.602   0.720  -5.698  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.117  -0.686  -6.496  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.154   0.479  -5.654  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3   14    1                                                  
CONECT    3    4    2   29                                                  
CONECT    4    5    3   30   31                                             
CONECT    5   12    4    6                                                  
CONECT    6    7    5   32                                                  
CONECT    7    9    8    6                                                  
CONECT    8    7   33                                                       
CONECT    9   11    7   10                                                  
CONECT   10    9   34   35   36                                             
CONECT   11    9   12   37                                                  
CONECT   12    5   11   13                                                  
CONECT   13   12   38                                                       
CONECT   14    2   15   39   40                                             
CONECT   15   14   16   41   42                                             
CONECT   16   17   15   43                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   44   45   46                                             
CONECT   19   17   20   47   48                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   49   50                                             
CONECT   23   22   24   25   51                                             
CONECT   24   23   52   53   54                                             
CONECT   25   23   55   56   57                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

RDKit          3D

57 57  0  0  0  0  0  0  0  0999 V2000
   -0.0698    3.6290   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    3.5184    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    3.3182    1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    3.1729    2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    1.7715    2.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    0.7346    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -0.5674    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   -1.5773    1.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.8710    3.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -2.2741    4.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    0.1582    4.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    1.4610    4.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    2.4542    5.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    3.6606    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    2.3438    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    1.3169   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    0.0922   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -0.4948    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -0.8075   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -0.6100   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -0.9832   -1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.0882   -3.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -0.8439   -4.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.9324   -4.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -0.0353   -5.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    4.6424   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    2.9280   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    3.4082   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    3.2546    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    3.9018    3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    3.4470    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    0.9521    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -1.2633    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -2.9318    3.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -2.6462    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -2.3271    5.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.0674    5.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    2.0752    5.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    4.1396   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    4.3567    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932    2.5659    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.9592    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    1.6386   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -1.0514    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.2580    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.1916    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.5985   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -1.8631   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.4852   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    0.9555   -3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -1.3382   -4.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.4981   -4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -2.5776   -5.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.5698   -3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    0.7197   -5.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -0.6856   -6.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.4790   -5.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  2  0
 16 17  2  0
 17 19  1  0
  5  4  1  0
 19 20  1  0
 11  9  2  0
 20 22  1  0
  4  3  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  3  2  2  0
 12 13  1  0
  9  7  1  0
  7  8  1  0
  2 14  1  0
  9 10  1  0
  7  6  2  0
  2  1  1  0
 14 15  1  0
 17 18  1  0
  6  5  1  0
 20 21  2  0
 15 16  1  0
 23 25  1  0
 11 37  1  0
  6 32  1  0
  4 30  1  0
  4 31  1  0
  3 29  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 13 38  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₃

Average Mass

344.4950 Da

Monoisotopic Mass

344.23514 Da

IUPAC Name

(6E,10E)-12-(2,5-dihydroxy-4-methylphenyl)-2,6,10-trimethyldodeca-6,10-dien-4-one

Traditional Name

(6E,10E)-12-(2,5-dihydroxy-4-methylphenyl)-2,6,10-trimethyldodeca-6,10-dien-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(O[H])C([H])=C1C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H32O3/c1-15(2)11-20(23)12-17(4)8-6-7-16(3)9-10-19-14-21(24)18(5)13-22(19)25/h8-9,13-15,24-25H,6-7,10-12H2,1-5H3/b16-9+,17-8+

InChI Key

ZCOKHQKRINRIKC-AAZCYQLISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Leminda millecra	JEOL database	McPhail, K. L., et al, J. Nat. Prod. 64, 1183 (2001)

Chemical Taxonomy

Classification

Not classified

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	5.27	ALOGPS
logP	6.15	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.7 m³·mol⁻¹	ChemAxon
Polarizability	40.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

9210520

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11035346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

McPhail, K. L., et al. (2001). McPhail, K. L., et al, J. Nat. Prod. 64, 1183 (2001). J. Nat. Prod..

Showing NP-Card for 5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+ (NP0025864)

MOL for NP0025864 (5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+)

3D MOL for NP0025864 (5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+)

3D SDF for NP0025864 (5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+)

3D-SDF for NP0025864 (5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+)

PDB for NP0025864 (5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+)

3D PDB for NP0025864 (5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+)

SMILES for NP0025864 (5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+)

INCHI for NP0025864 (5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+)

Structure for NP0025864 (5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+)

3D Structure for NP0025864 (5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6'-dodecadien-9'-onyl]-1,4-d+)