Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:50:25 UTC

Update Date

2021-09-26 22:50:43 UTC

HMDB ID

HMDB0243586

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

Description

(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review very few articles have been published on (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,4s,5r,6r)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 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

  Mrv1652309102122502D          

 33 35  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    3.1401   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -3.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -4.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -4.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -5.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -5.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -5.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -4.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -2.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -1.5565    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 16 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0243586
     RDKit          3D
(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r...
 58 60  0  0  0  0  0  0  0  0999 V2000
   -5.6814   -2.3006    2.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -2.2618    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -3.3426    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.0595    1.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -1.0704    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -0.5714    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -0.9389    2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -1.1392    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -0.4209   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.5685   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    0.5359   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.4492   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    0.4167   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    0.4682   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    0.4355    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    0.3411   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    0.4912    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    0.5778    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    0.6323    3.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    0.6069    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    0.5556    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.5883    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.4638   -1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -2.4196   -2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.4401   -2.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    0.2531   -1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -0.3763   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    0.5959   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.9642   -2.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    1.8973   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    2.6639   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    2.7124   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    2.9035   -2.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584   -1.3605    2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -3.2035    3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210   -2.3659    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -0.1865    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -2.1584    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    0.5339    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -1.7356    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -1.1820    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.2199    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.4346   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.3470   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    1.1205   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    0.4288   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -0.6322   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344    0.4685    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.6775    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -2.0858   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.1391   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    0.1173   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    0.6764   -2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    1.8384    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    2.0423   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    2.3647   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    3.7443   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    3.6233   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
 23 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 27  5  1  0
 22 11  1  0
 21 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 22 49  1  0
 25 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
M  END

  Mrv1652309102122502D          

 33 35  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    3.1401   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -3.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -4.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -4.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -5.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -5.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -5.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -4.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -2.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -1.5565    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 16 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243586

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)CC(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)(OC1C(O)C(O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)

> <INCHI_KEY>
KKDWIUJBUSOPGC-UHFFFAOYSA-N

> <FORMULA>
C21H25NO11

> <MOLECULAR_WEIGHT>
467.427

> <EXACT_MASS>
467.142760629

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.59704697910816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-acetamido-4-hydroxy-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.1202774956666663

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.452239152600221

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8146547983515924

> <JCHEM_PKA_STRONGEST_BASIC>
-1.342754930314198

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999998

> <JCHEM_REFRACTIVITY>
107.81389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylumbelliferyl sialic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243586
     RDKit          3D
(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r...
 58 60  0  0  0  0  0  0  0  0999 V2000
   -5.6814   -2.3006    2.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -2.2618    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -3.3426    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.0595    1.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -1.0704    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -0.5714    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -0.9389    2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -1.1392    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -0.4209   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.5685   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    0.5359   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.4492   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    0.4167   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    0.4682   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    0.4355    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    0.3411   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    0.4912    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    0.5778    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    0.6323    3.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    0.6069    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    0.5556    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.5883    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.4638   -1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -2.4196   -2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.4401   -2.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    0.2531   -1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -0.3763   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    0.5959   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.9642   -2.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    1.8973   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    2.6639   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    2.7124   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    2.9035   -2.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584   -1.3605    2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -3.2035    3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210   -2.3659    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -0.1865    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -2.1584    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    0.5339    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -1.7356    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -1.1820    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.2199    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.4346   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.3470   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    1.1205   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    0.4288   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -0.6322   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344    0.4685    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.6775    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -2.0858   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.1391   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    0.1173   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    0.6764   -2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    1.8384    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    2.0423   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    2.3647   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    3.7443   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    3.6233   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
 23 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 27  5  1  0
 22 11  1  0
 21 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 22 49  1  0
 25 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.861  -6.067   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.872  -7.247   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.355  -6.979   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.828  -5.532   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.818  -4.353   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.312  -5.265   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.322  -6.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.195  -6.177   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.185  -7.357   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.848  -7.892   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.785  -3.818   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       2.365  -8.159   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.892  -9.606   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.408  -9.874   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.902 -10.786   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.398  -8.694   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.851  -4.353   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.841  -5.532   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.378  -2.905   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   19   31                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20                                                            
CONECT   26   17   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   16                                                            
CONECT   31   14   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0243586
HETATM    1  C1  UNL     1      -5.681  -2.301   2.406  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.432  -2.262   1.615  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.964  -3.343   1.193  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.729  -1.059   1.306  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.540  -1.070   0.547  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.295  -0.571   1.260  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.245  -0.939   2.580  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.166  -1.139   0.428  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.188  -0.421  -0.915  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.771   0.569  -0.862  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.110   0.536  -0.649  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.063   0.449  -1.663  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.412   0.417  -1.383  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.898   0.468  -0.104  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.258   0.435   0.178  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.206   0.341  -0.946  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.690   0.491   1.486  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.726   0.578   2.455  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.070   0.632   3.685  1.00  0.00           O  
HETATM   20  O5  UNL     1       4.450   0.607   2.162  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.990   0.556   0.917  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.648   0.588   0.649  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.010  -1.464  -1.950  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.863  -2.420  -2.034  1.00  0.00           O  
HETATM   25  O7  UNL     1       1.039  -1.440  -2.822  1.00  0.00           O  
HETATM   26  O8  UNL     1      -1.400   0.253  -1.144  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.555  -0.376  -0.778  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.701   0.596  -0.945  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.801   0.964  -2.311  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.531   1.897  -0.208  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.691   2.664  -0.462  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.342   2.712  -0.731  1.00  0.00           C  
HETATM   33  O11 UNL     1      -2.479   2.903  -2.080  1.00  0.00           O  
HETATM   34  H1  UNL     1      -5.858  -1.361   2.964  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.759  -3.204   3.030  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.521  -2.366   1.662  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.171  -0.186   1.692  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.296  -2.158   0.306  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.195   0.534   1.206  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.720  -1.736   2.771  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.797  -1.182   0.912  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.481  -2.220   0.241  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.770   0.435  -2.706  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.154   0.347  -2.191  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.986   1.120  -1.724  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.251   0.429  -0.597  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.019  -0.632  -1.459  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.734   0.468   1.746  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.994   0.677   1.503  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.832  -2.086  -2.695  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.741  -1.139  -1.619  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.670   0.117  -0.709  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.021   0.676  -2.816  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.395   1.838   0.864  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.461   2.042  -0.362  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.388   2.365  -0.359  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.466   3.744  -0.255  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.114   3.623  -2.286  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5   37
CONECT    5    6   27   38
CONECT    6    7    8   39
CONECT    7   40
CONECT    8    9   41   42
CONECT    9   10   23   26
CONECT   10   11
CONECT   11   12   12   22
CONECT   12   13   43
CONECT   13   14   14   44
CONECT   14   15   21
CONECT   15   16   17   17
CONECT   16   45   46   47
CONECT   17   18   48
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   22
CONECT   22   49
CONECT   23   24   24   25
CONECT   25   50
CONECT   26   27
CONECT   27   28   51
CONECT   28   29   30   52
CONECT   29   53
CONECT   30   31   32   54
CONECT   31   55
CONECT   32   33   56   57
CONECT   33   58
END

HMDB0243586
     RDKit          3D
(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r...
 58 60  0  0  0  0  0  0  0  0999 V2000
   -5.6814   -2.3006    2.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -2.2618    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -3.3426    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.0595    1.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -1.0704    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -0.5714    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -0.9389    2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -1.1392    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -0.4209   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.5685   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    0.5359   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.4492   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    0.4167   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    0.4682   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    0.4355    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    0.3411   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    0.4912    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    0.5778    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    0.6323    3.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    0.6069    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    0.5556    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.5883    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.4638   -1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -2.4196   -2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.4401   -2.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    0.2531   -1.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -0.3763   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    0.5959   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.9642   -2.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    1.8973   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    2.6639   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    2.7124   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    2.9035   -2.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584   -1.3605    2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -3.2035    3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210   -2.3659    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -0.1865    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -2.1584    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    0.5339    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -1.7356    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -1.1820    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.2199    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.4346   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.3470   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    1.1205   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    0.4288   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -0.6322   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344    0.4685    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.6775    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -2.0858   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.1391   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    0.1173   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    0.6764   -2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    1.8384    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    2.0423   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    2.3647   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    3.7443   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    3.6233   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
 23 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 27  5  1  0
 22 11  1  0
 21 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 22 49  1  0
 25 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,4S,5R,6R)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₅NO₁₁

Average Molecular Weight

467.427

Monoisotopic Molecular Weight

467.142760629

IUPAC Name

5-acetamido-4-hydroxy-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

methylumbelliferyl sialic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)CC(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)(OC1C(O)C(O)CO)C(O)=O

InChI Identifier

InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)

InChI Key

KKDWIUJBUSOPGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
N-acylneuraminic acid
N-acylneuraminic acid or derivatives
Neuraminic acid
C-glucuronide
C-glycosyl compound
Phenoxyacetate
Glycosyl compound
Benzopyran
1-benzopyran
Ketal
Pyranone
Oxane
Pyran
Benzenoid
Acetamide
Heteroaromatic compound
Carboxamide group
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.9	ALOGPS
logP	-1.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.08 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.81 m³·mol⁻¹	ChemAxon
Polarizability	44.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	200.495	30932474
DeepCCS	[M-H]-	198.099	30932474
DeepCCS	[M-2H]-	231.206	30932474
DeepCCS	[M+Na]+	206.487	30932474
AllCCS	[M+H]+	205.7	32859911
AllCCS	[M+H-H2O]+	203.6	32859911
AllCCS	[M+NH4]+	207.6	32859911
AllCCS	[M+Na]+	208.1	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	204.5	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid	CC(=O)NC1C(O)CC(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)(OC1C(O)C(O)CO)C(O)=O	4615.8	Standard polar	33892256
(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid	CC(=O)NC1C(O)CC(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)(OC1C(O)C(O)CO)C(O)=O	3587.6	Standard non polar	33892256
(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid	CC(=O)NC1C(O)CC(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)(OC1C(O)C(O)CO)C(O)=O	4339.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid,6TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)CC(OC2=CC=C3C(C)=CC(=O)OC3=C2)(C(=O)O[Si](C)(C)C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3600.7	Semi standard non polar	33892256
(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid,6TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)CC(OC2=CC=C3C(C)=CC(=O)OC3=C2)(C(=O)O[Si](C)(C)C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3553.4	Standard non polar	33892256
(2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid,6TMS,isomer #1	CC(=O)N(C1C(O[Si](C)(C)C)CC(OC2=CC=C3C(C)=CC(=O)OC3=C2)(C(=O)O[Si](C)(C)C)OC1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4084.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9200400000-17f28e06d02cc335971b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 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 - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 10V, Positive-QTOF	splash10-0gb9-0000900000-b77e30f3117f48d0e54b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 20V, Positive-QTOF	splash10-004i-0665900000-92ac2b608b8536d03c3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 40V, Positive-QTOF	splash10-0fbc-9680300000-29099c6181e01ab3c6cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 10V, Negative-QTOF	splash10-00pi-2569800000-3005405ea68889ee24f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 20V, Negative-QTOF	splash10-004i-5906300000-33f2522c5a108578c4c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 40V, Negative-QTOF	splash10-004i-3900000000-1fc072cb3c3d1bc3d125	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

3278768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4063354

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 (2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid (HMDB0243586)

MOL for HMDB0243586 ((2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid)

3D MOL for HMDB0243586 ((2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid)

3D SDF for HMDB0243586 ((2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid)

3D-SDF for HMDB0243586 ((2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid)

PDB for HMDB0243586 ((2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid)

3D PDB for HMDB0243586 ((2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid)

SMILES for HMDB0243586 ((2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid)

INCHI for HMDB0243586 ((2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid)

Structure for HMDB0243586 ((2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid)

3D Structure for HMDB0243586 ((2s,4s,5r,6r)-5-Acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra