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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 21:14:19 UTC

Update Date

2021-09-26 22:49:00 UTC

HMDB ID

HMDB0242588

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol

Description

(2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3r,4s,5s,6r)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0242588
     RDKit          3D
(2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy...
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.4582    1.1814    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    1.0163    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736    2.0213    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    1.8722    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.6305   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.3713   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.1170    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.5660    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.5301   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    0.2047   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.6436   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -1.9478   -0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -0.1543   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    1.1566   -0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228   -0.0864    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    0.4100    2.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    0.8074    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    2.1585    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.4740   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -1.7390   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -2.8017   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -0.2673   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -1.2820   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.1962    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    1.5314    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.9255   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.7744    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -0.0166   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.4989   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.1855   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.1987    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.4482   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.6340   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042   -2.4202   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -0.7799   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    1.5675    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -1.0876    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708   -0.2943    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.5900    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    2.4902    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -1.8997    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -1.7518   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -2.8083   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -2.2269   -0.4246 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  2  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
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 13 14  1  0
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  5 19  1  0
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  1 24  1  0
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M  END


  Mrv1652309012123242D          

 23 24  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242588

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(COCC2OC(O)C(O)C(O)C2O)C(CO)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO8/c1-6-10(17)8(3-16)7(2-15-6)4-22-5-9-11(18)12(19)13(20)14(21)23-9/h2,9,11-14,16-21H,3-5H2,1H3

> <INCHI_KEY>
ZWEVNIGTHQCGQT-UHFFFAOYSA-N

> <FORMULA>
C14H21NO8

> <MOLECULAR_WEIGHT>
331.321

> <EXACT_MASS>
331.12671664

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.607959024565446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}methyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-2.722156943999999

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.303380333599383

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.391111454743479

> <JCHEM_PKA_STRONGEST_BASIC>
5.582890151880978

> <JCHEM_POLAR_SURFACE_AREA>
152.73000000000002

> <JCHEM_REFRACTIVITY>
76.5186

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}methyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242588
     RDKit          3D
(2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy...
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.4582    1.1814    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    1.0163    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736    2.0213    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    1.8722    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.6305   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.3713   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.1170    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.5660    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.5301   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    0.2047   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.6436   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -1.9478   -0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -0.1543   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    1.1566   -0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228   -0.0864    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    0.4100    2.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    0.8074    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    2.1585    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.4740   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -1.7390   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -2.8017   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -0.2673   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -1.2820   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.1962    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    1.5314    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.9255   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.7744    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -0.0166   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.4989   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5662   -1.1987    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.4482   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.6340   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042   -2.4202   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -0.7799   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1431    0.5900    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    2.4902    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -1.8997    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -1.7518   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -2.8083   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -2.2269   -0.4246 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  2  0
  5  6  1  0
  6  7  1  0
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 10 11  1  0
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 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
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 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 22  2  1  0
 17  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
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 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 01-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23   15                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0242588
HETATM    1  C1  UNL     1       6.458   1.181   0.175  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.013   1.016   0.081  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.174   2.021   0.246  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.814   1.872   0.164  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.290   0.631  -0.108  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.898   0.371  -0.458  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.100  -0.117   0.614  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.098  -0.566   0.006  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.044   0.530  -0.356  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.884   0.205  -1.366  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.904  -0.644  -1.197  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.589  -1.948  -0.937  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.859  -0.154  -0.109  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.267   1.157  -0.413  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.023  -0.086   1.140  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.766   0.410   2.222  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.863   0.807   0.942  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.157   2.159   0.999  1.00  0.00           O  
HETATM   19  C12 UNL     1       3.164  -0.474  -0.286  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.425  -1.739  -0.443  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.277  -2.802  -0.612  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.479  -0.267  -0.189  1.00  0.00           C  
HETATM   23  O8  UNL     1       5.399  -1.282  -0.335  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.988   0.196   0.024  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.685   1.531   1.228  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.858   1.925  -0.514  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.205   2.774   0.322  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.654  -0.017  -1.408  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.466   1.499  -0.440  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.832  -1.186  -0.874  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.566  -1.199   0.769  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.514   1.448  -0.559  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.510  -0.634  -2.144  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.204  -2.420  -0.320  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.729  -0.780  -0.090  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.686   1.567   0.362  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.654  -1.088   1.458  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.271  -0.294   2.697  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.143   0.590   1.774  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.243   2.490   0.066  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.863  -1.900   0.565  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.684  -1.752  -1.287  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.559  -2.808  -1.602  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.353  -2.227  -0.425  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   22
CONECT    3    4
CONECT    4    5    5   27
CONECT    5    6   19
CONECT    6    7   28   29
CONECT    7    8
CONECT    8    9   30   31
CONECT    9   10   17   32
CONECT   10   11
CONECT   11   12   13   33
CONECT   12   34
CONECT   13   14   15   35
CONECT   14   36
CONECT   15   16   17   37
CONECT   16   38
CONECT   17   18   39
CONECT   18   40
CONECT   19   20   22   22
CONECT   20   21   41   42
CONECT   21   43
CONECT   22   23
CONECT   23   44
END

HMDB0242588
     RDKit          3D
(2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy...
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.4582    1.1814    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    1.0163    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736    2.0213    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    1.8722    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.6305   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    0.3713   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.1170    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.5660    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.5301   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    0.2047   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.6436   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -1.9478   -0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -0.1543   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    1.1566   -0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228   -0.0864    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    0.4100    2.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    0.8074    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    2.1585    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.4740   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -1.7390   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -2.8017   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -0.2673   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -1.2820   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.1962    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    1.5314    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.9255   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.7744    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -0.0166   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.4989   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.1855   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.1987    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.4482   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.6340   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042   -2.4202   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -0.7799   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    1.5675    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -1.0876    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708   -0.2943    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.5900    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    2.4902    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -1.8997    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -1.7518   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -2.8083   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -2.2269   -0.4246 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  2  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
  5 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 22  2  1  0
 17  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₁NO₈

Average Molecular Weight

331.321

Monoisotopic Molecular Weight

331.12671664

IUPAC Name

6-({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}methyl)oxane-2,3,4,5-tetrol

Traditional Name

6-({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}methyl)oxane-2,3,4,5-tetrol

CAS Registry Number

Not Available

SMILES

CC1=NC=C(COCC2OC(O)C(O)C(O)C2O)C(CO)=C1O

InChI Identifier

InChI=1S/C14H21NO8/c1-6-10(17)8(3-16)7(2-15-6)4-22-5-9-11(18)12(19)13(20)14(21)23-9/h2,9,11-14,16-21H,3-5H2,1H3

InChI Key

ZWEVNIGTHQCGQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridoxines

Direct Parent

Pyridoxines

Alternative Parents

Substituents

Pyridoxine
Hydroxypyridine
Methylpyridine
Monosaccharide
Oxane
Heteroaromatic compound
Hemiacetal
Secondary alcohol
Polyol
Ether
Dialkyl ether
Azacycle
Oxacycle
Aromatic alcohol
Hydrocarbon derivative
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	-1.9	ALOGPS
logP	-2.7	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	5.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	152.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.52 m³·mol⁻¹	ChemAxon
Polarizability	32.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	172.362	30932474
DeepCCS	[M-H]-	170.004	30932474
DeepCCS	[M-2H]-	203.366	30932474
DeepCCS	[M+Na]+	178.593	30932474
AllCCS	[M+H]+	177.4	32859911
AllCCS	[M+H-H2O]+	174.3	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.1	32859911
AllCCS	[M-H]-	175.7	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	175.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	1.99 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2406 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	433.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	63.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	264.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	277.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	727.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	580.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	49.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	866.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	177.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	476.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	505.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	470.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol	CC1=NC=C(COCC2OC(O)C(O)C(O)C2O)C(CO)=C1O	3432.7	Standard polar	33892256
(2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol	CC1=NC=C(COCC2OC(O)C(O)C(O)C2O)C(CO)=C1O	3062.1	Standard non polar	33892256
(2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol	CC1=NC=C(COCC2OC(O)C(O)C(O)C2O)C(CO)=C1O	2986.6	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 - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ikc-1593000000-6f2667598f70443dfe35	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	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 - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol 10V, Positive-QTOF	splash10-01q9-0109000000-794c939479ad7cb9ab01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol 20V, Positive-QTOF	splash10-0udi-0922000000-b22f6600cf6b81166b2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol 40V, Positive-QTOF	splash10-0udr-0910000000-8e6e9719d920f7eec64c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol 10V, Negative-QTOF	splash10-01ox-0389000000-46e39907389c95b5068d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol 20V, Negative-QTOF	splash10-01ri-1930000000-193e81efbbbd7f1de01c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol 40V, Negative-QTOF	splash10-0ab9-3900000000-2dc26027bfe25c47225c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

78298998

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol (HMDB0242588)

MOL for HMDB0242588 ((2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol)

3D MOL for HMDB0242588 ((2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol)

3D SDF for HMDB0242588 ((2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol)

3D-SDF for HMDB0242588 ((2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol)

PDB for HMDB0242588 ((2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol)

3D PDB for HMDB0242588 ((2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol)

SMILES for HMDB0242588 ((2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol)

INCHI for HMDB0242588 ((2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol)

Structure for HMDB0242588 ((2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol)

3D Structure for HMDB0242588 ((2R,3R,4S,5S,6R)-6-[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxymethyl]oxane-2,3,4,5-tetrol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra