NP-MRD: Showing NP-Card for 6beta-Hydroxyasiatic acid (NP0048568)

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Record Information

Version

2.0

Created at

2022-03-17 20:58:30 UTC

Updated at

2022-03-17 20:58:30 UTC

NP-MRD ID

NP0048568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6beta-Hydroxyasiatic acid

Description

6Beta-Hydroxyasiatic acid, also known as 6b-hydroxyasiatate or brahmic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6Beta-Hydroxyasiatic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 6beta-Hydroxyasiatic acid has been detected, but not quantified in, a few different foods, such as green vegetables, guava, and herbs and spices. 6beta-Hydroxyasiatic acid is found in Centella asiatica, Centella erecta and Siphoneugena densiflora. This could make 6beta-hydroxyasiatic acid a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 01101308532D          

 37 41  0  0  0  0            999 V2000
   -4.2134   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -1.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9279   -2.5045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2134   -2.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4989   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7845   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -2.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0700   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0700   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3555   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6411   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0734    1.2081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6411    0.7956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7879   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  6  0  0  0
  3 24  1  1  0  0  0
  4 25  1  6  0  0  0
 25 26  1  0  0  0  0
  4 27  1  1  0  0  0
  6 28  1  1  0  0  0
  8 29  1  1  0  0  0
 10 30  1  1  0  0  0
 13 31  1  6  0  0  0
 15 32  1  1  0  0  0
 18 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 20 36  1  1  0  0  0
 19 37  1  6  0  0  0
M  END


  Mrv0541 01101308532D          

 37 41  0  0  0  0            999 V2000
   -4.2134   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -1.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9279   -2.5045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2134   -2.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4989   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7845   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -2.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0700   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -1.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0700   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3555   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6411   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0734    1.2081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6411    0.7956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7879   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  6  0  0  0
  3 24  1  1  0  0  0
  4 25  1  6  0  0  0
 25 26  1  0  0  0  0
  4 27  1  1  0  0  0
  6 28  1  1  0  0  0
  8 29  1  1  0  0  0
 10 30  1  1  0  0  0
 13 31  1  6  0  0  0
 15 32  1  1  0  0  0
 18 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 20 36  1  1  0  0  0
 19 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0048568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
PRAUVHZJPXOEIF-VGKQSNDQSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.49864164365215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.9173658490000003

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.530807290751863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644743565244088

> <JCHEM_PKA_STRONGEST_BASIC>
-2.789446682069287

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
138.42669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -7.865  -2.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.199  -3.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.199  -4.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.865  -5.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.531  -4.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.531  -3.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.198  -2.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.198  -5.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.864  -4.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.864  -3.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.864  -0.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.198  -0.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.530  -2.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.530  -0.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.197  -0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.197  -3.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.137  -2.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.137  -0.825   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.137   2.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.197   1.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.471  -0.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.471   1.485   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.532  -2.365   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.532  -5.445   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.865  -6.985   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.199  -7.755   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.199  -6.215   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.531  -1.595   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.198  -6.985   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.864  -1.595   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.530  -3.905   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -1.197  -1.595   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       1.471  -1.595   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.804  -0.825   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.471  -3.135   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.530   2.255   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.137   3.795   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   25   27                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   28                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7   30                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   31                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20   32                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   33                                             
CONECT   19   20   22   37                                                  
CONECT   20   15   19   36                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    4   26                                                       
CONECT   26   25                                                            
CONECT   27    4                                                            
CONECT   28    6                                                            
CONECT   29    8                                                            
CONECT   30   10                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   20                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
6b-Hydroxyasiatate	Generator
6b-Hydroxyasiatic acid	Generator
6beta-Hydroxyasiatate	Generator
6Β-hydroxyasiatate	Generator
6Β-hydroxyasiatic acid	Generator
2,3,6,23-Tetrahydroxyurs-12-en-28-Oic acid	HMDB
Brahmic acid	HMDB
Madecassic acid	HMDB

Chemical Formula

C₃₀H₄₈O₆

Average Mass

504.6985 Da

Monoisotopic Mass

504.34509 Da

IUPAC Name

(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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

(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

18449-41-7

SMILES

[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1

InChI Key

PRAUVHZJPXOEIF-VGKQSNDQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Centella asiatica	LOTUS Database	35616633
Centella erecta	LOTUS Database	35616633
Psidium guajava	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Siphoneugena densiflora	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
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	3.52	ALOGPS
logP	2.92	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.43 m³·mol⁻¹	ChemAxon
Polarizability	57.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036670

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015600

KNApSAcK ID

Not Available

Chemspider ID

227128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

258809

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 6beta-Hydroxyasiatic acid (NP0048568)

MOL for NP0048568 (6beta-Hydroxyasiatic acid)

3D MOL for NP0048568 (6beta-Hydroxyasiatic acid)

3D SDF for NP0048568 (6beta-Hydroxyasiatic acid)

3D-SDF for NP0048568 (6beta-Hydroxyasiatic acid)

PDB for NP0048568 (6beta-Hydroxyasiatic acid)

3D PDB for NP0048568 (6beta-Hydroxyasiatic acid)

SMILES for NP0048568 (6beta-Hydroxyasiatic acid)

INCHI for NP0048568 (6beta-Hydroxyasiatic acid)

Structure for NP0048568 (6beta-Hydroxyasiatic acid)

3D Structure for NP0048568 (6beta-Hydroxyasiatic acid)