NP-MRD: Showing NP-Card for Methyl dodonate A acetate (NP0140833)

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Record Information

Version

2.0

Created at

2022-06-29 21:54:07 UTC

Updated at

2022-06-29 21:54:07 UTC

NP-MRD ID

NP0140833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl dodonate A acetate

Description

Methyl dodonate A acetate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review a small amount of articles have been published on Methyl dodonate A acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223542D          

 28 31  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -4.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -5.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  6  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  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  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
   -6.1064    1.3090   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069    0.9547   -0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    0.1587   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -0.1923   -2.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -0.1533   -0.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0764   -1.3436    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -1.8957    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -1.3076    1.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8373   -0.3382    2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -0.4986    3.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.5496    4.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -1.5452    3.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -0.8604   -0.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9477   -0.4876   -0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0988    0.9676   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -1.3605    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -1.2770    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -0.0313    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    1.1005    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    1.9494    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    1.3589    2.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    0.1919    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -0.5541   -1.9787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3429   -0.6436   -2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    0.5357   -2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    0.5441   -2.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.1654   -0.7109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2192    1.0945    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577    0.7665   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288    2.4112   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256    1.0326   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -1.8085    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -2.7664    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -2.2076    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    0.8387    4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    0.1175    5.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    1.4240    4.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.7933   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    1.4933    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    1.5676   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    0.9869    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -2.4302    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.1940    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -2.0931    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   -1.4764   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    1.3258   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555    2.9344    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -0.4699    2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -1.5144   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.0910   -2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -0.3520   -3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -1.6826   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    0.3348   -3.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    1.4963   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -0.1825   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    1.5539   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    1.1245    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    2.0805   -0.3612 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
  5  3  1  6
  5 28  1  0
 27 28  1  1
 27 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  1  0
 23 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 22  2  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 14 13  1  0
 13  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8  7  1  0
  7  6  2  0
 27  5  1  0
 13 27  1  0
  6  5  1  0
 19 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 28 57  1  0
 28 58  1  0
 26 55  1  0
 26 56  1  0
 25 53  1  0
 25 54  1  0
 23 49  1  6
 24 50  1  0
 24 51  1  0
 24 52  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 22 48  1  0
 20 47  1  0
 19 46  1  0
 13 38  1  6
  8 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
  7 33  1  0
  6 32  1  0
M  END


  Mrv1652306292223542D          

 28 31  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -4.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -5.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  6  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  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  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12C[C@]11CC[C@@H](C)[C@](C)(CCC3=COC=C3)[C@H]1[C@@H](OC(C)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-15-5-10-22-14-23(22,20(25)26-4)11-7-18(28-16(2)24)19(22)21(15,3)9-6-17-8-12-27-13-17/h7-8,11-13,15,18-19H,5-6,9-10,14H2,1-4H3/t15-,18+,19-,21+,22+,23+/m1/s1

> <INCHI_KEY>
KVAOLDXEOWNRQY-WMJZEDCSSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.488

> <EXACT_MASS>
386.209324066

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.037  -7.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.713  -8.490   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.605  -9.559   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.245  -8.836   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.512  -7.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.105   1.334   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   2.667   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.645   1.334   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.415   2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5    7                                                       
CONECT    7    6    5    8   25                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11    2   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   10   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    7   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
Methyl DODONic acid a acetic acid	Generator

Chemical Formula

C₂₃H₃₀O₅

Average Mass

386.4880 Da

Monoisotopic Mass

386.20932 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12C[C@]11CC[C@@H](C)[C@](C)(CCC3=COC=C3)[C@H]1[C@@H](OC(C)=O)C=C2

InChI Identifier

InChI=1S/C23H30O5/c1-15-5-10-22-14-23(22,20(25)26-4)11-7-18(28-16(2)24)19(22)21(15,3)9-6-17-8-12-27-13-17/h7-8,11-13,15,18-19H,5-6,9-10,14H2,1-4H3/t15-,18+,19-,21+,22+,23+/m1/s1

InChI Key

KVAOLDXEOWNRQY-WMJZEDCSSA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Cyclopropanecarboxylic acid or derivatives
Dicarboxylic acid or derivatives
Furan
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
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

10285012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21673293

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Methyl dodonate A acetate (NP0140833)

MOL for NP0140833 (Methyl dodonate A acetate)

3D MOL for NP0140833 (Methyl dodonate A acetate)

3D SDF for NP0140833 (Methyl dodonate A acetate)

3D-SDF for NP0140833 (Methyl dodonate A acetate)

PDB for NP0140833 (Methyl dodonate A acetate)

3D PDB for NP0140833 (Methyl dodonate A acetate)

SMILES for NP0140833 (Methyl dodonate A acetate)

INCHI for NP0140833 (Methyl dodonate A acetate)

Structure for NP0140833 (Methyl dodonate A acetate)

3D Structure for NP0140833 (Methyl dodonate A acetate)