NP-MRD: Showing NP-Card for 3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid (NP0328800)

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Record Information

Version

2.0

Created at

2022-09-12 12:36:03 UTC

Updated at

2022-09-12 12:36:03 UTC

NP-MRD ID

NP0328800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid

Description

3-Oxo-3-[[(20S,24R)-12beta-acetoxy-17alpha,20,24-trihydroxydammar-25-en-3alpha-yl]oxy]propionic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid is found in Betula pendula. Based on a literature review very few articles have been published on 3-Oxo-3-[[(20S,24R)-12beta-acetoxy-17alpha,20,24-trihydroxydammar-25-en-3alpha-yl]oxy]propionic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214362D          

 44 47  0  0  1  0            999 V2000
   -3.3873   -3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -2.8140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3236   -2.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0325   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -1.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  1  0  0  0
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 15 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
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   -7.2280   -1.2355    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 74  1  0
 24 75  1  1
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  6
 33 84  1  0
 33 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  1
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
M  END


  Mrv1652309122214362D          

 44 47  0  0  1  0            999 V2000
   -3.3873   -3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -2.8140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3236   -2.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0325   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -1.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -0.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176   -1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  1  0  0  0
 11  8  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 15  1  1  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 24 43  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0328800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H](O)CC[C@](C)(O)[C@@]1(O)CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](OC(=O)CC(O)=O)C(C)(C)[C@@H]3CC[C@@]21C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O9/c1-20(2)22(37)10-15-34(9,41)35(42)17-16-33(8)29(35)23(43-21(3)36)18-25-31(6)13-12-26(44-28(40)19-27(38)39)30(4,5)24(31)11-14-32(25,33)7/h22-26,29,37,41-42H,1,10-19H2,2-9H3,(H,38,39)/t22-,23-,24+,25-,26-,29+,31+,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
RSTYWOGTSWZRCI-XCGADFGRSA-N

> <FORMULA>
C35H56O9

> <MOLECULAR_WEIGHT>
620.824

> <EXACT_MASS>
620.392433383

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
68.8687488580641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,2R,5R,7R,10R,11R,14R,15R,16R)-16-(acetyloxy)-14-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-14-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
4.093750367000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.266017156995385

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.29453936138992

> <JCHEM_PKA_STRONGEST_BASIC>
-2.957958607549143

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
163.67829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,2R,5R,7R,10R,11R,14R,15R,16R)-16-(acetyloxy)-14-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-14-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.323  -6.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.807  -6.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.284  -7.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.814  -5.253   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.337  -3.804   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.298  -5.524   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.306  -4.346   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.210  -4.618   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.061  -6.133   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.482  -3.102   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.838  -3.353   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.728  -1.036   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.205   0.413   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.244  -1.307   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.354  -5.288   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.870  -5.559   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.831  -3.839   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.824  -2.662   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.300  -1.214   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.340  -2.933   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   43                                             
CONECT   16   15                                                            
CONECT   17   15   11   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24   26   27   40                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   29   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   25   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   24   15   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
3-oxo-3-[[(20S,24R)-12b-Acetoxy-17a,20,24-trihydroxydammar-25-en-3a-yl]oxy]propionate	Generator
3-oxo-3-[[(20S,24R)-12b-Acetoxy-17a,20,24-trihydroxydammar-25-en-3a-yl]oxy]propionic acid	Generator
3-oxo-3-[[(20S,24R)-12beta-Acetoxy-17alpha,20,24-trihydroxydammar-25-en-3alpha-yl]oxy]propionate	Generator
3-oxo-3-[[(20S,24R)-12Β-acetoxy-17α,20,24-trihydroxydammar-25-en-3α-yl]oxy]propionate	Generator
3-oxo-3-[[(20S,24R)-12Β-acetoxy-17α,20,24-trihydroxydammar-25-en-3α-yl]oxy]propionic acid	Generator

Chemical Formula

C₃₅H₅₆O₉

Average Mass

620.8240 Da

Monoisotopic Mass

620.39243 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H](O)CC[C@](C)(O)[C@@]1(O)CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](OC(=O)CC(O)=O)C(C)(C)[C@@H]3CC[C@@]21C)OC(C)=O

InChI Identifier

InChI=1S/C35H56O9/c1-20(2)22(37)10-15-34(9,41)35(42)17-16-33(8)29(35)23(43-21(3)36)18-25-31(6)13-12-26(44-28(40)19-27(38)39)30(4,5)24(31)11-14-32(25,33)7/h22-26,29,37,41-42H,1,10-19H2,2-9H3,(H,38,39)/t22-,23-,24+,25-,26-,29+,31+,32-,33-,34+,35-/m1/s1

InChI Key

RSTYWOGTSWZRCI-XCGADFGRSA-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
Betula pendula	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
24-hydroxysteroid
20-hydroxysteroid
Steroid ester
14-alpha-methylsteroid
17-hydroxysteroid
Hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
1,3-dicarbonyl compound
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102586051

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid (NP0328800)

MOL for NP0328800 (3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0328800 (3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0328800 (3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0328800 (3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

PDB for NP0328800 (3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0328800 (3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0328800 (3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0328800 (3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

Structure for NP0328800 (3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0328800 (3-{[(1r,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-11-(acetyloxy)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-1-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)