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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:40 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032769

Secondary Accession Numbers

HMDB32769

Metabolite Identification

Common Name

Osmaronin

Description

Osmaronin belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Osmaronin.

Structure

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

HMDB0032769
     RDKit          3D
Osmaronin
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.5691    1.2958    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.0414   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -0.4305   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.3072   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    0.9276   -1.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -0.7167    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.1255   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -0.5059    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.2520    1.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    0.7662    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    1.5530    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    0.7875    2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.3653    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.0957   -0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -0.8437   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -2.1965   -1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.5024   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -1.3288   -2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    2.0626    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    1.6751    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.0424    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.3498   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.0786    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.5524   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.5580    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    1.4712   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    2.0906    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    2.3212    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    1.1697    3.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -1.2073    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    0.0734    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.2927   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.4146   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.5381   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -2.2528   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END


  Mrv0541 05061306412D          

 18 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -0.7145   -0.4125    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  3  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032769

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(COC1OC(CO)C(O)C(O)C1O)=C/C#N

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2+

> <INCHI_KEY>
DAVUWBZDLSJMFA-QHHAFSJGSA-N

> <FORMULA>
C11H17NO6

> <MOLECULAR_WEIGHT>
259.2558

> <EXACT_MASS>
259.105587281

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.632673860882328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enenitrile

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.6640477099999995

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200070226410379

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210510432071423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523174575

> <JCHEM_POLAR_SURFACE_AREA>
123.17000000000002

> <JCHEM_REFRACTIVITY>
60.4142

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032769
     RDKit          3D
Osmaronin
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.5691    1.2958    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.0414   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -0.4305   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.3072   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    0.9276   -1.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -0.7167    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.1255   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -0.5059    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.2520    1.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    0.7662    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    1.5530    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    0.7875    2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.3653    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.0957   -0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -0.8437   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -2.1965   -1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.5024   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -1.3288   -2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    2.0626    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    1.6751    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.0424    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.3498   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.0786    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.5524   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.5580    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    1.4712   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    2.0906    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    2.3212    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    1.1697    3.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -1.2073    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    0.0734    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.2927   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.4146   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.5381   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -2.2528   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334  -8.470   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    6                                                       
CONECT    3    2   12                                                       
CONECT    4    7   13                                                       
CONECT    5    6   17                                                       
CONECT    6    1    2    5                                                  
CONECT    7    4    8   18                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   17   18                                                  
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17    5   11                                                       
CONECT   18    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0032769
HETATM    1  C1  UNL     1       3.569   1.296   0.744  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.361   0.041  -0.015  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.233  -0.431  -0.885  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.444   0.307  -1.106  1.00  0.00           C  
HETATM    5  N1  UNL     1       6.428   0.928  -1.277  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.112  -0.717   0.215  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.057   0.126  -0.119  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.189  -0.506   0.067  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.866   0.252   1.009  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.061   0.766   0.533  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.712   1.553   1.641  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.983   0.788   2.760  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.899  -0.365   0.039  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.207   0.096  -0.184  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.298  -0.844  -1.257  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.533  -2.197  -1.481  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.852  -0.502  -1.286  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.103  -1.329  -2.117  1.00  0.00           O  
HETATM   19  H1  UNL     1       2.815   2.063   0.504  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.573   1.675   0.516  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.475   1.042   1.820  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.056  -1.350  -1.426  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.028  -1.079   1.264  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.078  -1.552  -0.509  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.046  -1.558   0.447  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.882   1.471  -0.302  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.616   2.091   1.337  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.950   2.321   1.964  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.663   1.170   3.599  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.967  -1.207   0.749  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.678   0.073   0.670  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.832  -0.293  -2.082  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.139  -2.415  -2.359  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.719   0.538  -1.695  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.036  -2.253  -1.779  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    6
CONECT    3    4   22
CONECT    4    5    5    5
CONECT    6    7   23   24
CONECT    7    8
CONECT    8    9   17   25
CONECT    9   10
CONECT   10   11   13   26
CONECT   11   12   27   28
CONECT   12   29
CONECT   13   14   15   30
CONECT   14   31
CONECT   15   16   17   32
CONECT   16   33
CONECT   17   18   34
CONECT   18   35
END

HMDB0032769
     RDKit          3D
Osmaronin
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.5691    1.2958    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.0414   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -0.4305   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.3072   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    0.9276   -1.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -0.7167    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.1255   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -0.5059    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.2520    1.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    0.7662    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    1.5530    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    0.7875    2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.3653    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.0957   -0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -0.8437   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -2.1965   -1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.5024   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -1.3288   -2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    2.0626    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    1.6751    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.0424    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.3498   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.0786    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.5524   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.5580    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    1.4712   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    2.0906    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    2.3212    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    1.1697    3.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -1.2073    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    0.0734    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.2927   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.4146   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.5381   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -2.2528   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₇NO₆

Average Molecular Weight

259.2558

Monoisotopic Molecular Weight

259.105587281

IUPAC Name

(2E)-3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enenitrile

Traditional Name

(2E)-3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enenitrile

CAS Registry Number

160551-60-0

SMILES

C\C(COC1OC(CO)C(O)C(O)C1O)=C/C#N

InChI Identifier

InChI=1S/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2+

InChI Key

DAVUWBZDLSJMFA-QHHAFSJGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Nitrile
Carbonitrile
Oxacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032769)

Biofluid or Excreta

Urine (HMDB: HMDB0032769)

Cellular substructure

Extracellular (HMDB: HMDB0032769)
Cytoplasm (HMDB: HMDB0032769)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032769)

Source

Endogenous

Endogenous (HMDB: HMDB0032769)

Plant

Poaceae (HMDB: HMDB0032769)

Animal

Animal (HMDB: HMDB0032769)

Exogenous

Food

Food (HMDB: HMDB0032769)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032769)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032769)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032769)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032769)

Nutrient

Nutrient (HMDB: HMDB0032769)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	809600 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	41.3 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.7	ChemAxon
logS	-0.8	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	123.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.41 m³·mol⁻¹	ChemAxon
Polarizability	25.63 Å³	ChemAxon
Number of Rings	1	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]+	161.244	31661259
DarkChem	[M-H]-	154.654	31661259
DeepCCS	[M+H]+	167.447	30932474
DeepCCS	[M-H]-	165.076	30932474
DeepCCS	[M-2H]-	198.356	30932474
DeepCCS	[M+Na]+	174.284	30932474
AllCCS	[M+H]+	160.0	32859911
AllCCS	[M+H-H2O]+	156.6	32859911
AllCCS	[M+NH4]+	163.2	32859911
AllCCS	[M+Na]+	164.1	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	158.6	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Osmaronin	C\C(COC1OC(CO)C(O)C(O)C1O)=C/C#N	3364.7	Standard polar	33892256
Osmaronin	C\C(COC1OC(CO)C(O)C(O)C1O)=C/C#N	2178.4	Standard non polar	33892256
Osmaronin	C\C(COC1OC(CO)C(O)C(O)C1O)=C/C#N	2371.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Osmaronin,1TMS,isomer #1	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2367.1	Semi standard non polar	33892256
Osmaronin,1TMS,isomer #2	C/C(=C\C#N)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2337.2	Semi standard non polar	33892256
Osmaronin,1TMS,isomer #3	C/C(=C\C#N)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2337.5	Semi standard non polar	33892256
Osmaronin,1TMS,isomer #4	C/C(=C\C#N)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2341.4	Semi standard non polar	33892256
Osmaronin,2TMS,isomer #1	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2373.1	Semi standard non polar	33892256
Osmaronin,2TMS,isomer #2	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2367.1	Semi standard non polar	33892256
Osmaronin,2TMS,isomer #3	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2375.0	Semi standard non polar	33892256
Osmaronin,2TMS,isomer #4	C/C(=C\C#N)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2342.0	Semi standard non polar	33892256
Osmaronin,2TMS,isomer #5	C/C(=C\C#N)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2350.4	Semi standard non polar	33892256
Osmaronin,2TMS,isomer #6	C/C(=C\C#N)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2347.5	Semi standard non polar	33892256
Osmaronin,3TMS,isomer #1	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2376.8	Semi standard non polar	33892256
Osmaronin,3TMS,isomer #2	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2394.7	Semi standard non polar	33892256
Osmaronin,3TMS,isomer #3	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2375.6	Semi standard non polar	33892256
Osmaronin,3TMS,isomer #4	C/C(=C\C#N)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2363.6	Semi standard non polar	33892256
Osmaronin,4TMS,isomer #1	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2421.4	Semi standard non polar	33892256
Osmaronin,1TBDMS,isomer #1	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2606.3	Semi standard non polar	33892256
Osmaronin,1TBDMS,isomer #2	C/C(=C\C#N)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2583.0	Semi standard non polar	33892256
Osmaronin,1TBDMS,isomer #3	C/C(=C\C#N)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2578.4	Semi standard non polar	33892256
Osmaronin,1TBDMS,isomer #4	C/C(=C\C#N)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2589.2	Semi standard non polar	33892256
Osmaronin,2TBDMS,isomer #1	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2805.2	Semi standard non polar	33892256
Osmaronin,2TBDMS,isomer #2	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2795.1	Semi standard non polar	33892256
Osmaronin,2TBDMS,isomer #3	C/C(=C\C#N)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2805.3	Semi standard non polar	33892256
Osmaronin,2TBDMS,isomer #4	C/C(=C\C#N)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2799.1	Semi standard non polar	33892256
Osmaronin,2TBDMS,isomer #5	C/C(=C\C#N)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2804.3	Semi standard non polar	33892256
Osmaronin,2TBDMS,isomer #6	C/C(=C\C#N)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2806.6	Semi standard non polar	33892256
Osmaronin,3TBDMS,isomer #1	C/C(=C\C#N)COC1OC(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	2992.2	Semi standard non polar	33892256
Osmaronin,3TBDMS,isomer #2	C/C(=C\C#N)COC1OC(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	3015.2	Semi standard non polar	33892256
Osmaronin,3TBDMS,isomer #3	C/C(=C\C#N)COC1OC(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	2988.2	Semi standard non polar	33892256
Osmaronin,3TBDMS,isomer #4	C/C(=C\C#N)COC1OC(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	2996.8	Semi standard non polar	33892256
Osmaronin,4TBDMS,isomer #1	C/C(=C\C#N)COC1OC(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	3212.9	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 - Osmaronin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-8940000000-e3678bd4ff47b3435d28	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmaronin GC-MS (4 TMS) - 70eV, Positive	splash10-001i-5111690000-a3b1147fe978e1239146	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmaronin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmaronin 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 - Osmaronin 10V, Positive-QTOF	splash10-03dl-2190000000-f8da8ab0f2c8d75e381e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 20V, Positive-QTOF	splash10-001m-9130000000-6054039d65ea43a7093d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 40V, Positive-QTOF	splash10-0005-9200000000-7e113c59eb71cfe9aad2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 10V, Negative-QTOF	splash10-0a4i-3390000000-01cbdbbd0e8d346bf7d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 20V, Negative-QTOF	splash10-06xw-9540000000-985917c30e9168ec25b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 40V, Negative-QTOF	splash10-052g-9100000000-6a3fc2d43b79ca5362de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 10V, Negative-QTOF	splash10-0a4i-5690000000-e3370ef501bf1e742a72	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 20V, Negative-QTOF	splash10-07vi-9110000000-afdfb80f304312a75cb6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 40V, Negative-QTOF	splash10-07vi-9000000000-45f2ff5716673b7c161a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 10V, Positive-QTOF	splash10-03di-0490000000-66eda31878a7cb2caf27	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 20V, Positive-QTOF	splash10-001i-9210000000-60050a663c0fe91a8e69	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmaronin 40V, Positive-QTOF	splash10-001i-9000000000-29aeb61b06c23d857a99	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB010737

KNApSAcK ID

C00057121

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

14559842

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1831441

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Osmaronin (HMDB0032769)

MOL for HMDB0032769 (Osmaronin)

3D MOL for HMDB0032769 (Osmaronin)

3D SDF for HMDB0032769 (Osmaronin)

3D-SDF for HMDB0032769 (Osmaronin)

PDB for HMDB0032769 (Osmaronin)

3D PDB for HMDB0032769 (Osmaronin)

SMILES for HMDB0032769 (Osmaronin)

INCHI for HMDB0032769 (Osmaronin)

Structure for HMDB0032769 (Osmaronin)

3D Structure for HMDB0032769 (Osmaronin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra