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Record Information

Version

5.0

Status

Predicted

Creation Date

2017-09-17 00:34:43 UTC

Update Date

2021-09-14 14:58:56 UTC

HMDB ID

HMDB0130523

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid

Description

3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid.

Structure

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


  Mrv1652303102017012D          

 32 35  0  0  0  0            999 V2000
    5.4138   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724   -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
    3.5724   -1.2375    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
    8.6842   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 C   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
    9.3987   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    4.6993    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28  3  1  0  0  0  0
 28 11  1  0  0  0  0
 29 10  1  0  0  0  0
 29 12  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
 31 17  1  0  0  0  0
 31 20  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0130523
     RDKit          3D
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan...
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.8964   -2.3274   -3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -1.7047   -2.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -0.8444   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.5191   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.3583   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205    0.6620   -0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891    1.4796    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2330    1.7461    0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345    2.0904    1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    1.7980    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.9271    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    0.5970    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.2688   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.6252   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    0.3869   -0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.2413    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.1518    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -2.4326   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.5929    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -0.5248    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    0.0085   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.5398   -0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -0.1643   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -0.7321    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -0.3982    1.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -1.6236    1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    1.3186   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    1.5768    0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538    2.0387    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    3.3889   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    1.5307   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    2.0156   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667   -1.8338   -3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -2.4259   -4.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -3.4136   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -0.9343   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323    2.7615    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    2.2403    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    1.0568    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.5018   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    0.4592    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -2.9306    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -3.0861    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -2.2780   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -2.5705    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -1.5902    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -0.8747    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.2148   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -0.5975   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -2.5470    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    1.6740   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010    2.1270    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    1.9782    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    3.6862   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.9081    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.6752   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13  3  1  0
 16 14  1  0
 31 21  1  0
 11  5  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 26 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
M  END


  Mrv1652303102017012D          

 32 35  0  0  0  0            999 V2000
    5.4138   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724   -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
    3.5724   -1.2375    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
    8.6842   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 C   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
    9.3987   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    4.6993    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28  3  1  0  0  0  0
 28 11  1  0  0  0  0
 29 10  1  0  0  0  0
 29 12  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
 31 17  1  0  0  0  0
 31 20  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0130523

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=C2C=CC(=O)OC2=C1)C1OC1C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O11/c1-21(2,32-20-15(25)13(23)14(24)17(31-20)19(26)27)18-16(30-18)9-6-8-4-5-12(22)29-10(8)7-11(9)28-3/h4-7,13-18,20,23-25H,1-3H3,(H,26,27)

> <INCHI_KEY>
UNDLLXUOCRCTFC-UHFFFAOYSA-N

> <FORMULA>
C21H24O11

> <MOLECULAR_WEIGHT>
452.412

> <EXACT_MASS>
452.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.692104319447395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.005962855999999572

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22708355893017

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.251977587499373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686507541832797

> <JCHEM_POLAR_SURFACE_AREA>
164.51

> <JCHEM_REFRACTIVITY>
104.5803

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxochromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0130523
     RDKit          3D
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan...
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.8964   -2.3274   -3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -1.7047   -2.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -0.8444   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.5191   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.3583   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205    0.6620   -0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891    1.4796    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2330    1.7461    0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345    2.0904    1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    1.7980    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.9271    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    0.5970    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.2688   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.6252   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    0.3869   -0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.2413    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.1518    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -2.4326   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.5929    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -0.5248    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    0.0085   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.5398   -0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -0.1643   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -0.7321    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -0.3982    1.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -1.6236    1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    1.3186   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    1.5768    0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538    2.0387    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    3.3889   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    1.5307   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    2.0156   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667   -1.8338   -3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -2.4259   -4.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -3.4136   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -0.9343   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323    2.7615    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    2.2403    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    1.0568    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.5018   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    0.4592    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -2.9306    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -3.0861    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -2.2780   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -2.5705    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -1.5902    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -0.8747    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.2148   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -0.5975   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -2.5470    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    1.6740   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010    2.1270    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    1.9782    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    3.6862   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.9081    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.6752   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13  3  1  0
 16 14  1  0
 31 21  1  0
 11  5  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 26 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
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      10.106  -2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.646   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.211  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.211   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.877  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.877   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.877   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.543  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.876  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.544  -1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      17.544   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.877  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.543   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.211   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.772   1.334   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.543   0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.209  -1.540   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   28                                                            
CONECT    4    5    8                                                       
CONECT    5    4   12                                                       
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    4    6   10                                                  
CONECT    9    6   11   16                                                  
CONECT   10    7    8   29                                                  
CONECT   11    7    9   28                                                  
CONECT   12    5   22   29                                                  
CONECT   13   14   15   23                                                  
CONECT   14   13   17   24                                                  
CONECT   15   13   20   25                                                  
CONECT   16    9   18   30                                                  
CONECT   17   14   19   31                                                  
CONECT   18   16   21   30                                                  
CONECT   19   17   26   27                                                  
CONECT   20   15   31   32                                                  
CONECT   21    1    2   18   32                                             
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   19                                                            
CONECT   27   19                                                            
CONECT   28    3   11                                                       
CONECT   29   10   12                                                       
CONECT   30   16   18                                                       
CONECT   31   17   20                                                       
CONECT   32   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0130523
HETATM    1  C1  UNL     1       3.896  -2.327  -3.226  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.052  -1.705  -2.305  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.508  -0.844  -1.327  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.831  -0.519  -1.168  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.261   0.358  -0.165  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.520   0.662  -0.022  1.00  0.00           O  
HETATM    7  C5  UNL     1       6.989   1.480   0.899  1.00  0.00           C  
HETATM    8  O3  UNL     1       8.233   1.746   0.999  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.135   2.090   1.808  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.790   1.798   1.695  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.362   0.927   0.701  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.024   0.597   0.539  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.577  -0.269  -0.446  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.169  -0.625  -0.641  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.234   0.387  -0.871  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.170  -0.241   0.363  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.979  -1.152   0.723  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.953  -2.433  -0.087  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.721  -1.593   2.175  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.177  -0.525   0.714  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.658   0.009  -0.439  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.844  -0.540  -0.831  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.983  -0.164  -0.193  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.200  -0.732   1.148  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.209  -0.398   1.805  1.00  0.00           O  
HETATM   26  O8  UNL     1      -4.308  -1.624   1.682  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.180   1.319  -0.186  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.188   1.577   0.770  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.954   2.039   0.248  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.096   3.389  -0.067  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.697   1.531  -0.411  1.00  0.00           C  
HETATM   32  O11 UNL     1      -2.653   2.016  -1.714  1.00  0.00           O  
HETATM   33  H1  UNL     1       4.867  -1.834  -3.402  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.399  -2.426  -4.242  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.050  -3.414  -2.940  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.592  -0.934  -1.812  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.532   2.761   2.560  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.069   2.240   2.369  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.336   1.057   1.228  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.988  -1.502  -1.303  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.487   0.459   1.186  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.001  -2.931   0.114  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.765  -3.086   0.335  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.059  -2.278  -1.168  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.240  -2.570   2.230  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.658  -1.590   2.760  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.044  -0.875   2.689  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.924  -0.215  -1.263  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.833  -0.597  -0.813  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.169  -2.547   1.289  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.583   1.674  -1.161  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.901   2.127   0.377  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.888   1.978   1.369  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.493   3.686  -0.790  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.814   1.908   0.137  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.904   2.675  -1.844  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   36
CONECT    5    6   11   11
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12
CONECT   12   13   13   39
CONECT   13   14
CONECT   14   15   16   40
CONECT   15   16
CONECT   16   17   41
CONECT   17   18   19   20
CONECT   18   42   43   44
CONECT   19   45   46   47
CONECT   20   21
CONECT   21   22   31   48
CONECT   22   23
CONECT   23   24   27   49
CONECT   24   25   25   26
CONECT   26   50
CONECT   27   28   29   51
CONECT   28   52
CONECT   29   30   31   53
CONECT   30   54
CONECT   31   32   55
CONECT   32   56
END

HMDB0130523
     RDKit          3D
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan...
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.8964   -2.3274   -3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -1.7047   -2.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -0.8444   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.5191   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.3583   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205    0.6620   -0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891    1.4796    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2330    1.7461    0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345    2.0904    1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    1.7980    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.9271    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    0.5970    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.2688   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.6252   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    0.3869   -0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.2413    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.1518    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -2.4326   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.5929    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -0.5248    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    0.0085   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.5398   -0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -0.1643   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -0.7321    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -0.3982    1.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -1.6236    1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    1.3186   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    1.5768    0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538    2.0387    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    3.3889   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    1.5307   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    2.0156   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667   -1.8338   -3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -2.4259   -4.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -3.4136   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -0.9343   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323    2.7615    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    2.2403    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    1.0568    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.5018   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    0.4592    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -2.9306    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -3.0861    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -2.2780   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -2.5705    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -1.5902    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -0.8747    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.2148   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -0.5975   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -2.5470    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    1.6740   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010    2.1270    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    1.9782    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    3.6862   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.9081    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.6752   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13  3  1  0
 16 14  1  0
 31 21  1  0
 11  5  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 26 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₄O₁₁

Average Molecular Weight

452.412

Monoisotopic Molecular Weight

452.131861593

IUPAC Name

3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxochromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

133644-78-7

SMILES

COC1=C(C=C2C=CC(=O)OC2=C1)C1OC1C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C21H24O11/c1-21(2,32-20-15(25)13(23)14(24)17(31-20)19(26)27)18-16(30-18)9-6-8-4-5-12(22)29-10(8)7-11(9)28-3/h4-7,13-18,20,23-25H,1-3H3,(H,26,27)

InChI Key

UNDLLXUOCRCTFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Glycosyl compound
O-glycosyl compound
Coumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Pyranone
Oxane
Benzenoid
Monosaccharide
Hydroxy acid
Pyran
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Polyol
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0130523)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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	0.56	ALOGPS
logP	0.006	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.58 m³·mol⁻¹	ChemAxon
Polarizability	43.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	201.868	31661259
DarkChem	[M-H]-	200.767	31661259
DeepCCS	[M+H]+	195.443	30932474
DeepCCS	[M-H]-	193.085	30932474
DeepCCS	[M-2H]-	226.28	30932474
DeepCCS	[M+Na]+	201.536	30932474
AllCCS	[M+H]+	204.3	32859911
AllCCS	[M+H-H2O]+	202.1	32859911
AllCCS	[M+NH4]+	206.3	32859911
AllCCS	[M+Na]+	206.9	32859911
AllCCS	[M-H]-	202.6	32859911
AllCCS	[M+Na-2H]-	203.3	32859911
AllCCS	[M+HCOO]-	204.3	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.	4.72 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5214 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1929.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	127.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	396.8 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	442.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	148.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	773.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	372.5 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	1368.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	297.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.2 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	31.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid	COC1=C(C=C2C=CC(=O)OC2=C1)C1OC1C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O	4539.1	Standard polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid	COC1=C(C=C2C=CC(=O)OC2=C1)C1OC1C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O	3363.8	Standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid	COC1=C(C=C2C=CC(=O)OC2=C1)C1OC1C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O	3910.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,1TMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3726.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,1TMS,isomer #2	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3746.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,1TMS,isomer #3	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3735.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,1TMS,isomer #4	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	3679.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3565.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #2	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3629.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #3	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3623.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #4	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3583.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #5	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3645.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #6	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3554.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,3TMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3480.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,3TMS,isomer #2	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3471.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,3TMS,isomer #3	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3564.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,3TMS,isomer #4	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3479.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,4TMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3404.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,1TBDMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3995.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,1TBDMS,isomer #2	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4020.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,1TBDMS,isomer #3	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4005.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,1TBDMS,isomer #4	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3965.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4094.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #2	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4166.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #3	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4148.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #4	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4111.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #5	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4182.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #6	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4083.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,3TBDMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4174.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,3TBDMS,isomer #2	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4173.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,3TBDMS,isomer #3	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4260.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid,3TBDMS,isomer #4	COC1=CC2=C(C=CC(=O)O2)C=C1C1OC1C(C)(C)OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4171.4	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 - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9426600000-0ccc656c896f4c768897	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0fbi-0190800000-1b730ce3500f22e4110b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-004i-1290100000-f46dda5a5f92d5925c53	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0pb9-7590000000-c584928eb1fb88362c23	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0zi0-2370900000-8faba53ba8cf13ae79f7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-056r-2390200000-daeee69219acaa800781	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-056r-4390000000-0e914f8b15ed3aad0bc2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0udi-0000900000-cdf8e774c72e62c3f535	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0zi0-2264900000-7593658c0bb49a16c7e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0a4j-8726900000-8c3720e0422a4440384b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0udr-0030900000-692e8ac495a449611a71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0a70-3490100000-7959a82cc65e6830f14c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-004i-3920000000-1b3550fcb9502a8baa54	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089336

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

134159984

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

Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid (HMDB0130523)

MOL for HMDB0130523 (3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

3D MOL for HMDB0130523 (3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

3D SDF for HMDB0130523 (3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for HMDB0130523 (3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

PDB for HMDB0130523 (3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

3D PDB for HMDB0130523 (3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

SMILES for HMDB0130523 (3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

INCHI for HMDB0130523 (3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

Structure for HMDB0130523 (3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

3D Structure for HMDB0130523 (3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra