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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:31:33 UTC

Update Date

2021-09-23 21:31:33 UTC

HMDB ID

HMDB0302892

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aldobiouronic acid

Description

3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formate 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 3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formate.

Structure

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

HMDB0302892
     RDKit          3D
Aldobiouronic acid
 44 45  0  0  0  0  0  0  0  0999 V2000
   -4.8718    2.2896   -2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    2.5738   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    1.5881   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.3078   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    0.0589   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    0.2323    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -0.1781    0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.8501    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.3683    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    1.4623    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    1.0294    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    0.1173    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.5368   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    1.6736   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.3631   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -0.1577   -2.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.2687   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -1.5138   -1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -0.5473    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -1.2163    2.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -1.5323    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -2.3365    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.7106   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0536   -1.5873   -0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    3.5578   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    0.2497   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    1.3130    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.2790    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.5931   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -0.3702    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    1.9296    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.8117    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.0391   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    2.1490   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -1.4223   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -0.9987   -3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.3457   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.1871   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.1614    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.8184    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -2.1109   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -3.2500    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -0.2323    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -2.0926   -0.1697 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 17  9  1  0
  2 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

  Mrv1533004231519272D          

 24 25  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   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
    0.7145   -2.8875    0.0000 O   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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
   -1.4289   -4.1250    0.0000 O   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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302892

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1OC(COC2OC(OC=O)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O12/c13-2-22-12-9(19)6(16)8(18)11(24-12)21-1-3-4(14)5(15)7(17)10(20)23-3/h2-12,14-20H,1H2

> <INCHI_KEY>
ZXJXQFVZRHATEK-UHFFFAOYSA-N

> <FORMULA>
C12H20O12

> <MOLECULAR_WEIGHT>
356.28

> <EXACT_MASS>
356.095476084

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.821938842727267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formate

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-4.044837161

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.984410636719753

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.219086671330142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486594403977124

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
68.06509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302892
     RDKit          3D
Aldobiouronic acid
 44 45  0  0  0  0  0  0  0  0999 V2000
   -4.8718    2.2896   -2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    2.5738   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    1.5881   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.3078   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    0.0589   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    0.2323    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -0.1781    0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.8501    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.3683    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    1.4623    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    1.0294    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    0.1173    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.5368   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    1.6736   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.3631   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -0.1577   -2.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.2687   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -1.5138   -1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -0.5473    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -1.2163    2.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -1.5323    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -2.3365    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.7106   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0536   -1.5873   -0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    3.5578   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    0.2497   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    1.3130    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.2790    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.5931   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -0.3702    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    1.9296    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.8117    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.0391   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    2.1490   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -1.4223   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -0.9987   -3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.3457   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.1871   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.1614    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.8184    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -2.1109   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -3.2500    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -0.2323    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -2.0926   -0.1697 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 17  9  1  0
  2 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    7   18                                                  
CONECT   18   17                                                            
CONECT   19    4   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0302892
HETATM    1  O1  UNL     1      -4.872   2.290  -2.228  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.489   2.574  -1.046  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.822   1.588  -0.359  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.574   0.308  -0.948  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.207   0.059  -1.030  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.579   0.232   0.199  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.271  -0.178   0.131  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.635   0.850   0.377  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.067   0.368   0.295  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.883   1.462   0.555  1.00  0.00           O  
HETATM   11  C6  UNL     1       4.180   1.029   0.664  1.00  0.00           C  
HETATM   12  O6  UNL     1       4.370   0.117   1.712  1.00  0.00           O  
HETATM   13  C7  UNL     1       4.691   0.537  -0.646  1.00  0.00           C  
HETATM   14  O7  UNL     1       5.028   1.674  -1.417  1.00  0.00           O  
HETATM   15  C8  UNL     1       3.785  -0.363  -1.390  1.00  0.00           C  
HETATM   16  O8  UNL     1       3.990  -0.158  -2.763  1.00  0.00           O  
HETATM   17  C9  UNL     1       2.338  -0.269  -1.027  1.00  0.00           C  
HETATM   18  O9  UNL     1       1.692  -1.514  -1.059  1.00  0.00           O  
HETATM   19  C10 UNL     1      -2.276  -0.547   1.289  1.00  0.00           C  
HETATM   20  O10 UNL     1      -1.393  -1.216   2.123  1.00  0.00           O  
HETATM   21  C11 UNL     1      -3.222  -1.532   0.611  1.00  0.00           C  
HETATM   22  O11 UNL     1      -3.743  -2.336   1.606  1.00  0.00           O  
HETATM   23  C12 UNL     1      -4.282  -0.711  -0.082  1.00  0.00           C  
HETATM   24  O12 UNL     1      -5.054  -1.587  -0.841  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.691   3.558  -0.621  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.981   0.250  -1.979  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.585   1.313   0.441  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.405   1.279   1.358  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.515   1.593  -0.460  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.202  -0.370   1.112  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.799   1.930   0.950  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.236  -0.812   1.441  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.686   0.039  -0.443  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.792   2.149  -1.048  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.103  -1.422  -1.193  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.913  -0.999  -3.277  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.839   0.346  -1.815  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.183  -2.187  -1.560  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.890   0.161   1.896  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.832  -1.818   1.560  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.641  -2.111  -0.128  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.390  -3.250   1.467  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.922  -0.232   0.697  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.614  -2.093  -0.170  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4
CONECT    4    5   23   26
CONECT    5    6
CONECT    6    7   19   27
CONECT    7    8
CONECT    8    9   28   29
CONECT    9   10   17   30
CONECT   10   11
CONECT   11   12   13   31
CONECT   12   32
CONECT   13   14   15   33
CONECT   14   34
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   37
CONECT   18   38
CONECT   19   20   21   39
CONECT   20   40
CONECT   21   22   23   41
CONECT   22   42
CONECT   23   24   43
CONECT   24   44
END

HMDB0302892
     RDKit          3D
Aldobiouronic acid
 44 45  0  0  0  0  0  0  0  0999 V2000
   -4.8718    2.2896   -2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    2.5738   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    1.5881   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.3078   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    0.0589   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    0.2323    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -0.1781    0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.8501    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.3683    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    1.4623    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    1.0294    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    0.1173    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.5368   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    1.6736   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.3631   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -0.1577   -2.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.2687   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -1.5138   -1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -0.5473    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -1.2163    2.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -1.5323    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -2.3365    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.7106   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0536   -1.5873   -0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    3.5578   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    0.2497   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    1.3130    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.2790    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.5931   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -0.3702    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    1.9296    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.8117    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.0391   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    2.1490   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -1.4223   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -0.9987   -3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.3457   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.1871   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.1614    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.8184    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -2.1109   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -3.2500    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -0.2323    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -2.0926   -0.1697 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 17  9  1  0
  2 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formic acid	Generator
Aldobiouronate	Generator

Chemical Formula

C₁₂H₂₀O₁₂

Average Molecular Weight

356.28

Monoisotopic Molecular Weight

356.095476084

IUPAC Name

3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formate

Traditional Name

3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formate

CAS Registry Number

Not Available

SMILES

OC1OC(COC2OC(OC=O)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H20O12/c13-2-22-12-9(19)6(16)8(18)11(24-12)21-1-3-4(14)5(15)7(17)10(20)23-3/h2-12,14-20H,1H2

InChI Key

ZXJXQFVZRHATEK-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

Disaccharide
O-glycosyl compound
Oxane
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302892)

Food

Nut

Almond (FooDB: FOOD00148)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-4	ChemAxon
logS	0	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.07 m³·mol⁻¹	ChemAxon
Polarizability	31.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	180.524	32859911
AllCCS	[M+H-H2O]+	177.632	32859911
AllCCS	[M+Na]+	183.958	32859911
AllCCS	[M+NH4]+	183.193	32859911
AllCCS	[M-H]-	176.489	32859911
AllCCS	[M+Na-2H]-	176.117	32859911
AllCCS	[M+HCOO]-	175.843	32859911
DeepCCS	[M+H]+	170.792	30932474
DeepCCS	[M-H]-	168.434	30932474
DeepCCS	[M-2H]-	201.736	30932474
DeepCCS	[M+Na]+	176.963	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 10V, Positive-QTOF	splash10-0002-7319000000-a0d5461a0129a537ccb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 20V, Positive-QTOF	splash10-0002-9601000000-2d172b43a7eb9a20ea13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 40V, Positive-QTOF	splash10-0002-9510000000-ab1e20fadd2314368c7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 10V, Negative-QTOF	splash10-052f-9748000000-cc1623365b726ebd87d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 20V, Negative-QTOF	splash10-002f-8913000000-ce59c265d5ebc2dafcb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 40V, Negative-QTOF	splash10-0006-9210000000-52c2f37108cc16ea54ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 10V, Positive-QTOF	splash10-01ox-0489000000-428b97ad84cb2bc244a6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 20V, Positive-QTOF	splash10-000j-2893000000-1b0e051fb398a824ac34	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 40V, Positive-QTOF	splash10-03g0-9480000000-fe2060c870c8ba4d3b45	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 10V, Negative-QTOF	splash10-0a4r-4059000000-2ee7899233c171d25e15	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 20V, Negative-QTOF	splash10-0006-9154000000-fc8f4564c5587f5cbf09	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldobiouronic acid 40V, Negative-QTOF	splash10-0006-9010000000-3545dfc47c665243065a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006715

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Aldobiouronic acid (HMDB0302892)

MOL for HMDB0302892 (Aldobiouronic acid)

3D MOL for HMDB0302892 (Aldobiouronic acid)

3D SDF for HMDB0302892 (Aldobiouronic acid)

3D-SDF for HMDB0302892 (Aldobiouronic acid)

PDB for HMDB0302892 (Aldobiouronic acid)

3D PDB for HMDB0302892 (Aldobiouronic acid)

SMILES for HMDB0302892 (Aldobiouronic acid)

INCHI for HMDB0302892 (Aldobiouronic acid)

Structure for HMDB0302892 (Aldobiouronic acid)

3D Structure for HMDB0302892 (Aldobiouronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra