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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:12 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037297

Secondary Accession Numbers

HMDB37297

Metabolite Identification

Common Name

Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one

Description

Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and oats (Avena sativa). This could make hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-D]oxazol-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one.

Structure

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

HMDB0037297
     RDKit          3D
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d...
 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2604   -2.0007   -2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.5597   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -2.0023   -1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -1.8292    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.6288    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -2.7895    0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -0.6708   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -1.3121   -1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.5547   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.6844    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.9210    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.5805    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.5151    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.6240   -0.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.0401   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -0.2687   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069    0.3540   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    1.3066   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.6200    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    0.9996    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.3184    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -2.6790    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -1.0841    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -3.2141    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -0.4858    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.6959   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    0.8313   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    1.4593    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    1.6516   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    3.2631   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -0.5932    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -1.0014   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    0.1527   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361    1.8484   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    2.3697    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.9990    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14  2  1  0
 20 15  1  0
 13  4  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
M  END


  Mrv0541 05061309412D          

 21 23  0  0  0  0            999 V2000
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  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 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037297

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO7/c15-5-8-9(17)10(18)11-12(20-8)14(13(19)21-11)6-3-1-2-4-7(6)16/h1-4,8-12,15-18H,5H2

> <INCHI_KEY>
XBYMZYWXQBJAJG-UHFFFAOYSA-N

> <FORMULA>
C13H15NO7

> <MOLECULAR_WEIGHT>
297.2607

> <EXACT_MASS>
297.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.69996847595127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.5046370143333331

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.714516562875978

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.406644882313097

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980267373401581

> <JCHEM_POLAR_SURFACE_AREA>
119.69000000000003

> <JCHEM_REFRACTIVITY>
67.0422

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037297
     RDKit          3D
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d...
 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2604   -2.0007   -2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.5597   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -2.0023   -1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -1.8292    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.6288    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -2.7895    0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -0.6708   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -1.3121   -1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.5547   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.6844    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.9210    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.5805    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.5151    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.6240   -0.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.0401   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -0.2687   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069    0.3540   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    1.3066   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.6200    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    0.9996    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.3184    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -2.6790    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -1.0841    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -3.2141    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -0.4858    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.6959   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    0.8313   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    1.4593    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    1.6516   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    3.2631   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -0.5932    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -1.0014   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    0.1527   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361    1.8484   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    2.3697    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.9990    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14  2  1  0
 20 15  1  0
 13  4  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  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      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       8.925   2.073   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.187  -0.692   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.924   1.303   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8   15                                                       
CONECT    6    3    7   14                                                  
CONECT    7    4    6   16                                                  
CONECT    8    5    9   20                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   14   20                                                  
CONECT   13   14   19   21                                                  
CONECT   14    6   12   13                                                  
CONECT   15    5                                                            
CONECT   16    7                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   13                                                            
CONECT   20    8   12                                                       
CONECT   21   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0037297
HETATM    1  O1  UNL     1       1.260  -2.001  -2.358  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.620  -1.560  -1.348  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.698  -2.002  -1.066  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.877  -1.829   0.306  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.282  -1.629   0.758  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.991  -2.789   0.962  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.917  -0.671  -0.222  1.00  0.00           C  
HETATM    8  O4  UNL     1      -3.093  -1.312  -1.452  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.079   0.555  -0.283  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.947   1.684   0.306  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.364   2.921   0.160  1.00  0.00           O  
HETATM   12  O6  UNL     1      -0.904   0.581   0.384  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.143  -0.515   0.521  1.00  0.00           C  
HETATM   14  N1  UNL     1       1.009  -0.624  -0.363  1.00  0.00           N  
HETATM   15  C8  UNL     1       2.251   0.040  -0.275  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.264  -0.269  -1.157  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.507   0.354  -1.101  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.683   1.307  -0.114  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.672   1.620   0.771  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.455   1.000   0.707  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.426   1.318   1.607  1.00  0.00           O  
HETATM   22  H1  UNL     1      -0.418  -2.679   0.843  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.256  -1.084   1.733  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.604  -3.214   1.779  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.964  -0.486   0.166  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.828  -0.696  -2.165  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.963   0.831  -1.372  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.079   1.459   1.410  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.978   1.652  -0.117  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.505   3.263  -0.772  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.235  -0.593   1.556  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.189  -1.001  -1.946  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.316   0.153  -1.759  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.636   1.848  -0.000  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.792   2.370   1.557  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.578   1.999   2.344  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4
CONECT    4    5   13   22
CONECT    5    6    7   23
CONECT    6   24
CONECT    7    8    9   25
CONECT    8   26
CONECT    9   10   12   27
CONECT   10   11   28   29
CONECT   11   30
CONECT   12   13
CONECT   13   14   31
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   21
CONECT   21   36
END

HMDB0037297
     RDKit          3D
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d...
 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2604   -2.0007   -2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.5597   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -2.0023   -1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -1.8292    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.6288    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -2.7895    0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -0.6708   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -1.3121   -1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.5547   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.6844    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.9210    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.5805    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.5151    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.6240   -0.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.0401   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -0.2687   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069    0.3540   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    1.3066   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.6200    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    0.9996    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.3184    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -2.6790    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -1.0841    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -3.2141    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -0.4858    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.6959   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    0.8313   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    1.4593    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    1.6516   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    3.2631   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -0.5932    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -1.0014   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    0.1527   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361    1.8484   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    2.3697    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.9990    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14  2  1  0
 20 15  1  0
 13  4  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(2-hydroxyphenylamino)-1-Deoxyglucoside 1,2-carbamate	HMDB

Chemical Formula

C₁₃H₁₅NO₇

Average Molecular Weight

297.2607

Monoisotopic Molecular Weight

297.084851839

IUPAC Name

6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one

Traditional Name

6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

CAS Registry Number

396714-67-3

SMILES

OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O)C1O

InChI Identifier

InChI=1S/C13H15NO7/c15-5-8-9(17)10(18)11-12(20-8)14(13(19)21-11)6-3-1-2-4-7(6)16/h1-4,8-12,15-18H,5H2

InChI Key

XBYMZYWXQBJAJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Oxazolidinone
Oxazolidine
Carbamic acid ester
Carbonic acid derivative
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037297)
Cytoplasm (HMDB: HMDB0037297)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037297)

Source

Exogenous

Food

Food (HMDB: HMDB0037297)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0037297)

Not Available

Nutrient (HMDB: HMDB0037297)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125 - 128 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6831 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	74.3 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	-0.5	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.04 m³·mol⁻¹	ChemAxon
Polarizability	27.7 Å³	ChemAxon
Number of Rings	3	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]+	165.684	31661259
DarkChem	[M-H]-	162.542	31661259
DeepCCS	[M+H]+	160.327	30932474
DeepCCS	[M-H]-	157.969	30932474
DeepCCS	[M-2H]-	190.854	30932474
DeepCCS	[M+Na]+	166.42	30932474
AllCCS	[M+H]+	168.4	32859911
AllCCS	[M+H-H2O]+	165.1	32859911
AllCCS	[M+NH4]+	171.6	32859911
AllCCS	[M+Na]+	172.5	32859911
AllCCS	[M-H]-	165.3	32859911
AllCCS	[M+Na-2H]-	164.9	32859911
AllCCS	[M+HCOO]-	164.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one	OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O)C1O	3937.7	Standard polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one	OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O)C1O	2952.1	Standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one	OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O)C1O	2694.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,1TMS,isomer #1	C[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O)C1O	2670.5	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(CO)OC21	2709.3	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC2C1OC(=O)N2C1=CC=CC=C1O	2656.7	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	2628.6	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TMS,isomer #1	C[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O[Si](C)(C)C)C(O)C1O	2678.7	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TMS,isomer #2	C[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O[Si](C)(C)C)C1O	2630.9	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TMS,isomer #3	C[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O)C1O[Si](C)(C)C	2628.4	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TMS,isomer #4	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O)C(CO)OC21	2679.1	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TMS,isomer #5	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C)C(CO)OC21	2652.8	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O[Si](C)(C)C	2606.1	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,3TMS,isomer #1	C[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2681.9	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,3TMS,isomer #2	C[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2673.2	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,3TMS,isomer #3	C[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2643.3	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,3TMS,isomer #4	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC21	2658.9	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,4TMS,isomer #1	C[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2704.3	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O)C1O	2901.1	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(CO)OC21	2952.1	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC2C1OC(=O)N2C1=CC=CC=C1O	2906.2	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	2882.5	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3149.3	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3096.3	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3092.0	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)OC21	3173.0	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)OC21	3148.7	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O[Si](C)(C)C(C)(C)C	3096.3	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3363.6	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3356.9	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3303.3	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)OC21	3344.9	Semi standard non polar	33892256
Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC2C(OC(=O)N2C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3561.2	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 - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ui-2590000000-3d89132d38927d69c2b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one GC-MS (4 TMS) - 70eV, Positive	splash10-0229-2029260000-e3f5284871cf4c278cf3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 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 - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 10V, Positive-QTOF	splash10-0002-0090000000-69737ccccb9ced503c15	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 20V, Positive-QTOF	splash10-000w-9260000000-7ffd48648492b5759f8a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 40V, Positive-QTOF	splash10-0fdo-9320000000-c8d377ffdb53418079aa	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 10V, Negative-QTOF	splash10-0002-0390000000-62f08a7bac25c4b2681f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 20V, Negative-QTOF	splash10-056r-1950000000-2c07e7a7937070ce1cb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 40V, Negative-QTOF	splash10-001i-5900000000-6e3dd509da646083ce41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 10V, Negative-QTOF	splash10-0002-0090000000-f290dd3d66fa5cec873b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 20V, Negative-QTOF	splash10-0a6u-1920000000-8ca4c0ec55fdeb99890e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 40V, Negative-QTOF	splash10-0a4i-2910000000-364aeb71bddd317f597e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 10V, Positive-QTOF	splash10-0002-0090000000-f794a34099a22df614a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 20V, Positive-QTOF	splash10-0002-0490000000-e27585fe66531d21ee47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one 40V, Positive-QTOF	splash10-052b-2900000000-7462136131b859218308	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB016316

KNApSAcK ID

Not Available

Chemspider ID

20056919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22297162

PDB ID

Not Available

ChEBI ID

174830

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859731

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 Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one (HMDB0037297)

MOL for HMDB0037297 (Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one)

3D MOL for HMDB0037297 (Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one)

3D SDF for HMDB0037297 (Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one)

3D-SDF for HMDB0037297 (Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one)

PDB for HMDB0037297 (Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one)

3D PDB for HMDB0037297 (Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one)

SMILES for HMDB0037297 (Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one)

INCHI for HMDB0037297 (Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one)

Structure for HMDB0037297 (Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one)

3D Structure for HMDB0037297 (Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra