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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:13 UTC

Update Date

2022-03-07 02:52:55 UTC

HMDB ID

HMDB0031304

Secondary Accession Numbers

HMDB31304

Metabolite Identification

Common Name

Osmundalin

Description

Osmundalin belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on Osmundalin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031304
     RDKit          3D
Osmundalin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.1544    1.4280   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    0.9653    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    0.7064    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.4024    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -0.4202    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -1.5289    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -1.4625    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -0.2935    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -0.2310   -0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -0.3078   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    0.9023   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.0753   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    1.8575    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    3.1100    0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.2080    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679    0.0073   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -1.0846   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -2.2505   -1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.4242   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -1.8119   -2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    2.0863   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    2.0687   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.5776   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    1.7901    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -2.4211    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -2.3585   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.3969    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4052    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    1.7178   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.9187    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    1.3983    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.7739    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.7480    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    0.7437   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.5508   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -2.9482   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -2.2897   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -2.5831   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  2  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END


  Mrv0541 05061305522D          

 20 21  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  5  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031304

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-7,9-13,15-17H,4H2,1H3

> <INCHI_KEY>
KZOPXYPPFZYEHT-UHFFFAOYSA-N

> <FORMULA>
C12H18O8

> <MOLECULAR_WEIGHT>
290.2665

> <EXACT_MASS>
290.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.560260891735332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.4479799743333337

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199856994353535

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209978320603947

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836951074986

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
64.042

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031304
     RDKit          3D
Osmundalin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.1544    1.4280   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    0.9653    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    0.7064    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.4024    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -0.4202    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -1.5289    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -1.4625    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -0.2935    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -0.2310   -0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -0.3078   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    0.9023   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.0753   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    1.8575    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    3.1100    0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.2080    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679    0.0073   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -1.0846   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -2.2505   -1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.4242   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -1.8119   -2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    2.0863   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    2.0687   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.5776   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    1.7901    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -2.4211    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -2.3585   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.3969    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4052    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    1.7178   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.9187    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    1.3983    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.7739    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.7480    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    0.7437   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.5508   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -2.9482   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -2.2897   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -2.5831   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  2  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    7   13                                                       
CONECT    5    1    6   18                                                  
CONECT    6    2    5   19                                                  
CONECT    7    4    9   20                                                  
CONECT    8    3   14   18                                                  
CONECT    9    7   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   19   20                                                  
CONECT   13    4                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18    5    8                                                       
CONECT   19    6   12                                                       
CONECT   20    7   12                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0031304
HETATM    1  C1  UNL     1       3.154   1.428  -0.740  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.585   0.965   0.571  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.670   0.706   1.466  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.502  -0.402   1.233  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.700  -0.420   1.595  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.903  -1.529   0.550  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.641  -1.462   0.190  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.760  -0.294   0.436  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.875  -0.231  -0.624  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.455  -0.308  -0.249  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.045   0.902  -0.594  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.304   1.075  -0.081  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.303   1.857   1.217  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.742   3.110   0.931  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.097  -0.208   0.029  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.468   0.007  -0.152  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.664  -1.085  -1.141  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.416  -2.250  -1.098  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.204  -1.424  -0.911  1.00  0.00           C  
HETATM   20  O8  UNL     1      -0.684  -1.812  -2.123  1.00  0.00           O  
HETATM   21  H1  UNL     1       2.450   2.086  -1.279  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.043   2.069  -0.492  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.524   0.578  -1.308  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.013   1.790   1.020  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.505  -2.421   0.341  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.254  -2.358  -0.326  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.224  -0.397   1.424  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.458  -0.405   0.872  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.871   1.718  -0.817  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.319   1.919   1.610  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.660   1.398   1.986  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.478   3.774   1.097  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.911  -0.748   0.957  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.657   0.744  -0.764  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.815  -0.551  -2.099  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.978  -2.948  -0.547  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.199  -2.290  -0.193  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.077  -2.583  -1.986  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    8   24
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   25
CONECT    7    8   26
CONECT    8    9   27
CONECT    9   10
CONECT   10   11   19   28
CONECT   11   12
CONECT   12   13   15   29
CONECT   13   14   30   31
CONECT   14   32
CONECT   15   16   17   33
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   37
CONECT   20   38
END

HMDB0031304
     RDKit          3D
Osmundalin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.1544    1.4280   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    0.9653    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    0.7064    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.4024    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -0.4202    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -1.5289    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -1.4625    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -0.2935    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -0.2310   -0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -0.3078   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    0.9023   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.0753   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    1.8575    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    3.1100    0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.2080    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679    0.0073   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -1.0846   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -2.2505   -1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.4242   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -1.8119   -2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    2.0863   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    2.0687   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.5776   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    1.7901    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -2.4211    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -2.3585   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.3969    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4052    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    1.7178   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.9187    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    1.3983    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.7739    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.7480    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    0.7437   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.5508   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -2.9482   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -2.2897   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -2.5831   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  2  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈O₈

Average Molecular Weight

290.2665

Monoisotopic Molecular Weight

290.100167552

IUPAC Name

6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-2H-pyran-2-one

Traditional Name

6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one

CAS Registry Number

54835-71-1

SMILES

CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H18O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-7,9-13,15-17H,4H2,1H3

InChI Key

KZOPXYPPFZYEHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Dihydropyranone
Monosaccharide
Oxane
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031304)
Cytoplasm (HMDB: HMDB0031304)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031304)

Source

Endogenous

Endogenous (HMDB: HMDB0031304)

Plant

Plant (HMDB: HMDB0031304)

Exogenous

Food

Food (HMDB: HMDB0031304)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	172.5 - 173.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	115 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.4	ChemAxon
logS	-0.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.04 m³·mol⁻¹	ChemAxon
Polarizability	27.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.907	31661259
DarkChem	[M-H]-	163.019	31661259
DeepCCS	[M+H]+	168.083	30932474
DeepCCS	[M-H]-	165.725	30932474
DeepCCS	[M-2H]-	198.71	30932474
DeepCCS	[M+Na]+	174.176	30932474
AllCCS	[M+H]+	168.8	32859911
AllCCS	[M+H-H2O]+	165.4	32859911
AllCCS	[M+NH4]+	172.0	32859911
AllCCS	[M+Na]+	172.9	32859911
AllCCS	[M-H]-	165.0	32859911
AllCCS	[M+Na-2H]-	164.9	32859911
AllCCS	[M+HCOO]-	165.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Osmundalin	CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O)C1O	3673.7	Standard polar	33892256
Osmundalin	CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O)C1O	2370.8	Standard non polar	33892256
Osmundalin	CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O)C1O	2529.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Osmundalin,1TMS,isomer #1	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2562.8	Semi standard non polar	33892256
Osmundalin,1TMS,isomer #2	CC1OC(=O)C=CC1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2565.2	Semi standard non polar	33892256
Osmundalin,1TMS,isomer #3	CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2548.2	Semi standard non polar	33892256
Osmundalin,1TMS,isomer #4	CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2547.8	Semi standard non polar	33892256
Osmundalin,2TMS,isomer #1	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2560.0	Semi standard non polar	33892256
Osmundalin,2TMS,isomer #2	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2562.9	Semi standard non polar	33892256
Osmundalin,2TMS,isomer #3	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2542.2	Semi standard non polar	33892256
Osmundalin,2TMS,isomer #4	CC1OC(=O)C=CC1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2551.0	Semi standard non polar	33892256
Osmundalin,2TMS,isomer #5	CC1OC(=O)C=CC1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2546.6	Semi standard non polar	33892256
Osmundalin,2TMS,isomer #6	CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2553.9	Semi standard non polar	33892256
Osmundalin,3TMS,isomer #1	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2534.4	Semi standard non polar	33892256
Osmundalin,3TMS,isomer #2	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2515.2	Semi standard non polar	33892256
Osmundalin,3TMS,isomer #3	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2507.8	Semi standard non polar	33892256
Osmundalin,3TMS,isomer #4	CC1OC(=O)C=CC1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2527.5	Semi standard non polar	33892256
Osmundalin,4TMS,isomer #1	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2463.6	Semi standard non polar	33892256
Osmundalin,1TBDMS,isomer #1	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2826.8	Semi standard non polar	33892256
Osmundalin,1TBDMS,isomer #2	CC1OC(=O)C=CC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2824.7	Semi standard non polar	33892256
Osmundalin,1TBDMS,isomer #3	CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2820.3	Semi standard non polar	33892256
Osmundalin,1TBDMS,isomer #4	CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2817.1	Semi standard non polar	33892256
Osmundalin,2TBDMS,isomer #1	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3029.3	Semi standard non polar	33892256
Osmundalin,2TBDMS,isomer #2	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3037.4	Semi standard non polar	33892256
Osmundalin,2TBDMS,isomer #3	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3012.7	Semi standard non polar	33892256
Osmundalin,2TBDMS,isomer #4	CC1OC(=O)C=CC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3023.4	Semi standard non polar	33892256
Osmundalin,2TBDMS,isomer #5	CC1OC(=O)C=CC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3015.9	Semi standard non polar	33892256
Osmundalin,2TBDMS,isomer #6	CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3027.0	Semi standard non polar	33892256
Osmundalin,3TBDMS,isomer #1	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3233.6	Semi standard non polar	33892256
Osmundalin,3TBDMS,isomer #2	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3217.8	Semi standard non polar	33892256
Osmundalin,3TBDMS,isomer #3	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3219.5	Semi standard non polar	33892256
Osmundalin,3TBDMS,isomer #4	CC1OC(=O)C=CC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3211.2	Semi standard non polar	33892256
Osmundalin,4TBDMS,isomer #1	CC1OC(=O)C=CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3414.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Osmundalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9560000000-410c93e2cf1954c37d9a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmundalin GC-MS (4 TMS) - 70eV, Positive	splash10-03di-3111390000-32b9560722cfe7019c99	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmundalin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 10V, Positive-QTOF	splash10-004l-1970000000-15967bb16bdd29d4f19b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 20V, Positive-QTOF	splash10-004i-6910000000-23a1cf95685d33cacc90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 40V, Positive-QTOF	splash10-03mr-9700000000-fce84c3f19691a58474b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 10V, Negative-QTOF	splash10-002r-3590000000-6762ec4f7d4730254f7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 20V, Negative-QTOF	splash10-004i-5920000000-fca7ce4a3f02b405558f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 40V, Negative-QTOF	splash10-003u-9300000000-f33f45e8032a75a4d054	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 10V, Negative-QTOF	splash10-000i-0490000000-014b9b99c443fc37e6ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 20V, Negative-QTOF	splash10-054y-9640000000-603545bf490346c27cd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 40V, Negative-QTOF	splash10-052f-9100000000-d2513fa80ad37733c6e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 10V, Positive-QTOF	splash10-01tc-0940000000-3e4a9245a0e0dce037eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 20V, Positive-QTOF	splash10-0204-5920000000-8154828c0922899d2405	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmundalin 40V, Positive-QTOF	splash10-00ke-9620000000-da417e455b0dd036738b	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003356

KNApSAcK ID

C00048034

Chemspider ID

4416908

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5249536

PDB ID

Not Available

ChEBI ID

169101

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825701

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Osmundalin (HMDB0031304)

MOL for HMDB0031304 (Osmundalin)

3D MOL for HMDB0031304 (Osmundalin)

3D SDF for HMDB0031304 (Osmundalin)

3D-SDF for HMDB0031304 (Osmundalin)

PDB for HMDB0031304 (Osmundalin)

3D PDB for HMDB0031304 (Osmundalin)

SMILES for HMDB0031304 (Osmundalin)

INCHI for HMDB0031304 (Osmundalin)

Structure for HMDB0031304 (Osmundalin)

3D Structure for HMDB0031304 (Osmundalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra