NP-MRD: Showing NP-Card for (2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0255045)

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Record Information

Version

1.0

Created at

2022-09-07 19:23:46 UTC

Updated at

2022-09-07 19:23:46 UTC

NP-MRD ID

NP0255045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

2Alpha,29-Dihydroxy-3beta,23-bis(sulfooxy)oleana-12-ene-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Melissa officinalis. Based on a literature review very few articles have been published on 2alpha,29-Dihydroxy-3beta,23-bis(sulfooxy)oleana-12-ene-28-oic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221232D          

 44 48  0  0  1  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 43 44  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072221232D          

 44 48  0  0  1  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    2.5038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    1.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    3.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 15  1  1  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 32 40  1  0  0  0  0
 21 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
 20 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0255045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(CO)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OS(O)(=O)=O)[C@@](C)(COS(O)(=O)=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20+,21+,22+,23-,25+,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
MZLNDAQJWBEXTG-JZQNBJMNSA-N

> <FORMULA>
C30H48O12S2

> <MOLECULAR_WEIGHT>
664.82

> <EXACT_MASS>
664.258719334

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.02262099259231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
-0.1167164260144686

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.5560232138224697

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0719985943301085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.047742114784707

> <JCHEM_POLAR_SURFACE_AREA>
204.95999999999995

> <JCHEM_REFRACTIVITY>
158.51900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.076  -2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.791  -1.090   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.058  -2.607   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      -2.516  -0.564   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0      -3.286  -1.897   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.850   0.206   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.183  -1.334   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.151   4.147   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0      -2.598   4.674   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0      -3.125   3.227   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.045   5.200   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.071   6.121   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17   43                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   16                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   15                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15    5   17                                                  
CONECT   17   16    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   43                                                  
CONECT   21   20   22   23   40                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   26   33   34   40                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   32   21   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   20    2   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
2a,29-Dihydroxy-3b,23-bis(sulfooxy)oleana-12-ene-28-Oate	Generator
2a,29-Dihydroxy-3b,23-bis(sulfooxy)oleana-12-ene-28-Oic acid	Generator
2a,29-Dihydroxy-3b,23-bis(sulphooxy)oleana-12-ene-28-Oate	Generator
2a,29-Dihydroxy-3b,23-bis(sulphooxy)oleana-12-ene-28-Oic acid	Generator
2alpha,29-Dihydroxy-3beta,23-bis(sulfooxy)oleana-12-ene-28-Oate	Generator
2alpha,29-Dihydroxy-3beta,23-bis(sulphooxy)oleana-12-ene-28-Oate	Generator
2alpha,29-Dihydroxy-3beta,23-bis(sulphooxy)oleana-12-ene-28-Oic acid	Generator
2Α,29-dihydroxy-3β,23-bis(sulfooxy)oleana-12-ene-28-Oate	Generator
2Α,29-dihydroxy-3β,23-bis(sulfooxy)oleana-12-ene-28-Oic acid	Generator
2Α,29-dihydroxy-3β,23-bis(sulphooxy)oleana-12-ene-28-Oate	Generator
2Α,29-dihydroxy-3β,23-bis(sulphooxy)oleana-12-ene-28-Oic acid	Generator

Chemical Formula

C₃₀H₄₈O₁₂S₂

Average Mass

664.8200 Da

Monoisotopic Mass

664.25872 Da

IUPAC Name

(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@]1(CO)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OS(O)(=O)=O)[C@@](C)(COS(O)(=O)=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20+,21+,22+,23-,25+,26-,27-,28+,29+,30-/m0/s1

InChI Key

MZLNDAQJWBEXTG-JZQNBJMNSA-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
Melissa officinalis	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
Sulfated steroid skeleton
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
Steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen 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
logP	-0.12	ChemAxon
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	204.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.52 m³·mol⁻¹	ChemAxon
Polarizability	69.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24763404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0255045)

MOL for NP0255045 ((2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0255045 ((2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0255045 ((2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0255045 ((2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0255045 ((2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0255045 ((2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0255045 ((2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0255045 ((2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0255045 ((2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0255045 ((2r,4ar,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)