NP-MRD: Showing NP-Card for (3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate (NP0306588)

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Record Information

Version

2.0

Created at

2022-09-10 23:09:25 UTC

Updated at

2022-09-10 23:09:25 UTC

NP-MRD ID

NP0306588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate

Description

(3R,4S)-1-[(2R,3R)-3-{2-[(2R,3R)-3-[(3R,4S)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate is found in Dolabella auricularia. Based on a literature review very few articles have been published on (3R,4S)-1-[(2R,3R)-3-{2-[(2R,3R)-3-[(3R,4S)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201092D          

 42 43  0  0  1  0            999 V2000
    1.0344   -5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -4.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8785   -2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
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  8 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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M  END

     RDKit          3D

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  1 45  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
M  END


  Mrv1652309112201092D          

 42 43  0  0  1  0            999 V2000
    1.0344   -5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -4.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -5.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -4.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -3.8622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5022   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -1.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8593   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -1.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -0.8873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1981   -0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    0.3931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7771   -0.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    0.6873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7011    0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    2.6933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0849    3.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    4.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    3.0536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8704    2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    3.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    3.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    4.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    5.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548    5.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    5.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -4.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4298   -5.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -3.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -4.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -7.3728    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@](C)(O)[C@@H](CC[C@@]1(C)O[C@@H]1CC[C@H]1O[C@]1(C)CC[C@@H](OC(C)=O)[C@@](C)(O)CCC=C(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H58O8/c1-23(2)13-11-19-31(7,37)27(39-25(5)35)17-21-33(9)29(41-33)15-16-30-34(10,42-30)22-18-28(40-26(6)36)32(8,38)20-12-14-24(3)4/h13-14,27-30,37-38H,11-12,15-22H2,1-10H3/t27-,28-,29-,30-,31+,32+,33-,34-/m1/s1

> <INCHI_KEY>
OXMCWUYGHSNTPP-OLGIONGGSA-N

> <FORMULA>
C34H58O8

> <MOLECULAR_WEIGHT>
594.83

> <EXACT_MASS>
594.413168828

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.28281320175513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-1-[(2R,3R)-3-{2-[(2R,3R)-3-[(3R,4S)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate

> <JCHEM_LOGP>
5.377729195333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.324118922182858

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.722058930854896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.226100903540642

> <JCHEM_POLAR_SURFACE_AREA>
118.12

> <JCHEM_REFRACTIVITY>
164.983

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-1-[(2R,3R)-3-{2-[(2R,3R)-3-[(3R,4S)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.931 -10.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.767  -9.226   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.688  -9.730   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.058  -7.714   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.513  -7.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.804  -5.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.640  -4.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.931  -3.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.471  -3.201   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.492  -2.628   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.687  -1.656   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.236  -0.218   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.265   0.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.256   0.734   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.451  -0.238   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.694   1.283   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.175   1.705   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.805   2.819   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.190   3.491   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.300   5.028   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.025   5.891   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.135   7.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.860   8.291   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.521   8.100   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.686   5.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.358   4.315   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.013   7.085   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.071   6.373   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.181   7.909   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.567   8.581   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.677  10.117   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.062  10.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.402  10.981   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.677  -8.218   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.669  -9.382   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.685  -7.054   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.841  -9.226   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.550 -10.738   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.714 -11.746   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.423 -13.259   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.587 -14.267   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.968 -13.763   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    8   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    5   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
(3R,4S)-1-[(2R,3R)-3-{2-[(2R,3R)-3-[(3R,4S)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₈O₈

Average Mass

594.8300 Da

Monoisotopic Mass

594.41317 Da

IUPAC Name

(3R,4S)-1-[(2R,3R)-3-{2-[(2R,3R)-3-[(3R,4S)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate

Traditional Name

(3R,4S)-1-[(2R,3R)-3-{2-[(2R,3R)-3-[(3R,4S)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@](C)(O)[C@@H](CC[C@@]1(C)O[C@@H]1CC[C@H]1O[C@]1(C)CC[C@@H](OC(C)=O)[C@@](C)(O)CCC=C(C)C)OC(C)=O

InChI Identifier

InChI=1S/C34H58O8/c1-23(2)13-11-19-31(7,37)27(39-25(5)35)17-21-33(9)29(41-33)15-16-30-34(10,42-30)22-18-28(40-26(6)36)32(8,38)20-12-14-24(3)4/h13-14,27-30,37-38H,11-12,15-22H2,1-10H3/t27-,28-,29-,30-,31+,32+,33-,34-/m1/s1

InChI Key

OXMCWUYGHSNTPP-OLGIONGGSA-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
Dolabella auricularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dicarboxylic acid or derivatives
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.38	ChemAxon
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.12 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	164.98 m³·mol⁻¹	ChemAxon
Polarizability	70.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

10478730

KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163068810

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate (NP0306588)

MOL for NP0306588 ((3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate)

3D MOL for NP0306588 ((3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate)

3D SDF for NP0306588 ((3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate)

3D-SDF for NP0306588 ((3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate)

PDB for NP0306588 ((3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate)

3D PDB for NP0306588 ((3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate)

SMILES for NP0306588 ((3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate)

INCHI for NP0306588 ((3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate)

Structure for NP0306588 ((3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate)

3D Structure for NP0306588 ((3r,4s)-1-[(2r,3r)-3-{2-[(2r,3r)-3-[(3r,4s)-3-(acetyloxy)-4-hydroxy-4,8-dimethylnon-7-en-1-yl]-3-methyloxiran-2-yl]ethyl}-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl acetate)