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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:19:55 UTC

Update Date

2022-03-07 02:53:47 UTC

HMDB ID

HMDB0033587

Secondary Accession Numbers

HMDB33587

Metabolite Identification

Common Name

Coumestrin

Description

Coumestrin belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Coumestrin has been detected, but not quantified in, a few different foods, such as alfalfas (Medicago sativa), pulses, and soy beans (Glycine max). This could make coumestrin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Coumestrin.

Structure

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


  Mrv0541 05061307132D          

 31 35  0  0  0  0            999 V2000
   -0.4867    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494    4.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    5.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731    5.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    4.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    3.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2441    5.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    2.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678    5.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205    5.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    4.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    4.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    2.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    4.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    3.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  2  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0033587
     RDKit          3D
Coumestrin
 49 53  0  0  0  0  0  0  0  0999 V2000
    3.3514    3.2396   -1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    2.1367   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.8880   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    0.7406   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.5011   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.6765    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.9969    0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -0.1516    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.0306    1.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    0.4008    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.7084    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.4150    4.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -0.6572    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398   -0.1272    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -1.5102    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -1.8594   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -0.7715   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    0.2072   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -1.6789    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.4754    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.2648   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.0592   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -0.8013   -0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -0.1346   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698   -0.4205   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800    0.4784   -1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411    0.1448   -1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.7252   -2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    2.0627   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.1411   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.1674   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.3030   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.8145    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157    1.3226    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1009    0.9843    3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    1.5021    3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -0.9241    3.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903   -1.3325    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080   -0.8385    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.4204    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398   -2.4640   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -1.4911   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    0.1357   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -2.6515    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -2.2794    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583   -1.4006   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969   -0.2681   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    2.4613   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    3.0355   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31  2  1  0
 21  4  1  0
 31 22  2  0
 17  8  1  0
 30 24  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END


  Mrv0541 05061307132D          

 31 35  0  0  0  0            999 V2000
   -0.4867    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494    4.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    5.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731    5.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    4.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    3.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2441    5.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    2.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678    5.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205    5.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    4.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    4.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    2.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    4.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    3.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  2  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033587

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C2=C(C4=C(O2)C=C(O)C=C4)C(=O)O3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2

> <INCHI_KEY>
JSKGNHCHUPJTOQ-UHFFFAOYSA-N

> <FORMULA>
C21H18O10

> <MOLECULAR_WEIGHT>
430.3616

> <EXACT_MASS>
430.089996796

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11199345139693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.12925322899999947

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20045483935619

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.106478608640938

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
159.04999999999998

> <JCHEM_REFRACTIVITY>
101.76389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033587
     RDKit          3D
Coumestrin
 49 53  0  0  0  0  0  0  0  0999 V2000
    3.3514    3.2396   -1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    2.1367   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.8880   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    0.7406   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.5011   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.6765    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.9969    0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -0.1516    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.0306    1.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    0.4008    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.7084    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.4150    4.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -0.6572    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398   -0.1272    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -1.5102    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -1.8594   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -0.7715   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    0.2072   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -1.6789    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.4754    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.2648   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.0592   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -0.8013   -0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -0.1346   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698   -0.4205   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800    0.4784   -1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411    0.1448   -1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.7252   -2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    2.0627   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.1411   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.1674   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.3030   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.8145    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157    1.3226    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1009    0.9843    3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    1.5021    3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -0.9241    3.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903   -1.3325    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080   -0.8385    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.4204    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398   -2.4640   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -1.4911   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    0.1357   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -2.6515    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -2.2794    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583   -1.4006   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969   -0.2681   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    2.4613   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    3.0355   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31  2  1  0
 21  4  1  0
 31 22  2  0
 17  8  1  0
 30 24  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.909   6.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.006   3.936   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.460   6.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.469   3.848   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.314   3.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.854   6.599   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.696   8.326   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.982   4.518   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.699   5.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.756   5.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.624   5.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.683   4.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.316   6.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.159   8.238   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.241   6.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.314   9.526   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.776   9.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.084   8.062   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.087   5.047   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.934   7.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.929   6.775   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.389   9.702   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.350   3.812   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.007  10.901   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.932  10.725   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.547   7.974   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.089   8.998   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.236   5.399   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.123   3.846   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.472   7.798   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.466   6.863   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    8   12                                                       
CONECT    6    9   13                                                       
CONECT    7   14   22                                                       
CONECT    8    1    5   23                                                  
CONECT    9    2    6   28                                                  
CONECT   10    3   12   15                                                  
CONECT   11    4   13   19                                                  
CONECT   12    5   10   29                                                  
CONECT   13    6   11   30                                                  
CONECT   14    7   16   31                                                  
CONECT   15   10   19   20                                                  
CONECT   16   14   17   24                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   21   26                                                  
CONECT   19   11   15   29                                                  
CONECT   20   15   27   30                                                  
CONECT   21   18   28   31                                                  
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   20                                                            
CONECT   28    9   21                                                       
CONECT   29   12   19                                                       
CONECT   30   13   20                                                       
CONECT   31   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0033587
HETATM    1  O1  UNL     1       3.351   3.240  -1.934  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.981   2.137  -1.456  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.744   1.888  -1.127  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.351   0.741  -0.628  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.025   0.501  -0.284  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.413  -0.677   0.234  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.689  -0.997   0.598  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.796  -0.152   0.498  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.328  -0.031   1.785  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.646   0.401   1.795  1.00  0.00           C  
HETATM   11  C7  UNL     1      -5.018   0.708   3.230  1.00  0.00           C  
HETATM   12  O5  UNL     1      -4.894  -0.415   4.045  1.00  0.00           O  
HETATM   13  C8  UNL     1      -5.585  -0.657   1.253  1.00  0.00           C  
HETATM   14  O6  UNL     1      -6.740  -0.127   0.705  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.900  -1.510   0.205  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.826  -1.859  -0.762  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.780  -0.772  -0.477  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.340   0.207  -1.310  1.00  0.00           O  
HETATM   19  C11 UNL     1       0.551  -1.679   0.418  1.00  0.00           C  
HETATM   20  C12 UNL     1       1.863  -1.475   0.090  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.269  -0.265  -0.434  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.608  -0.059  -0.768  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.685  -0.801  -0.701  1.00  0.00           O  
HETATM   24  C15 UNL     1       5.725  -0.135  -1.147  1.00  0.00           C  
HETATM   25  C16 UNL     1       7.070  -0.421  -1.301  1.00  0.00           C  
HETATM   26  C17 UNL     1       7.980   0.478  -1.807  1.00  0.00           C  
HETATM   27  O10 UNL     1       9.341   0.145  -1.946  1.00  0.00           O  
HETATM   28  C18 UNL     1       7.519   1.725  -2.178  1.00  0.00           C  
HETATM   29  C19 UNL     1       6.187   2.063  -2.046  1.00  0.00           C  
HETATM   30  C20 UNL     1       5.312   1.141  -1.538  1.00  0.00           C  
HETATM   31  C21 UNL     1       3.947   1.167  -1.285  1.00  0.00           C  
HETATM   32  H1  UNL     1      -0.664   1.303  -0.448  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.490   0.815   0.082  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.816   1.323   1.204  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.101   0.984   3.253  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.394   1.502   3.666  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.108  -0.924   3.710  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.890  -1.333   2.078  1.00  0.00           H  
HETATM   39  H8  UNL     1      -7.408  -0.839   0.622  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.504  -2.420   0.678  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.540  -2.464  -0.435  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.263  -1.491  -1.145  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.332   0.136  -1.324  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.270  -2.651   0.830  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.597  -2.279   0.245  1.00  0.00           H  
HETATM   46  H15 UNL     1       7.458  -1.401  -1.015  1.00  0.00           H  
HETATM   47  H16 UNL     1       9.597  -0.268  -2.831  1.00  0.00           H  
HETATM   48  H17 UNL     1       8.224   2.461  -2.585  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.810   3.036  -2.332  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4
CONECT    4    5    5   21
CONECT    5    6   32
CONECT    6    7   19   19
CONECT    7    8
CONECT    8    9   17   33
CONECT    9   10
CONECT   10   11   13   34
CONECT   11   12   35   36
CONECT   12   37
CONECT   13   14   15   38
CONECT   14   39
CONECT   15   16   17   40
CONECT   16   41
CONECT   17   18   42
CONECT   18   43
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22
CONECT   22   23   31   31
CONECT   23   24
CONECT   24   25   25   30
CONECT   25   26   46
CONECT   26   27   28   28
CONECT   27   47
CONECT   28   29   48
CONECT   29   30   30   49
CONECT   30   31
END

HMDB0033587
     RDKit          3D
Coumestrin
 49 53  0  0  0  0  0  0  0  0999 V2000
    3.3514    3.2396   -1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    2.1367   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.8880   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    0.7406   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.5011   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.6765    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.9969    0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -0.1516    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.0306    1.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    0.4008    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.7084    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.4150    4.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -0.6572    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398   -0.1272    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -1.5102    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -1.8594   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -0.7715   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    0.2072   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -1.6789    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.4754    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.2648   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.0592   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -0.8013   -0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -0.1346   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698   -0.4205   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800    0.4784   -1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411    0.1448   -1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.7252   -2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    2.0627   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.1411   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.1674   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.3030   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.8145    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157    1.3226    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1009    0.9843    3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    1.5021    3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -0.9241    3.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903   -1.3325    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080   -0.8385    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.4204    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398   -2.4640   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -1.4911   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    0.1357   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -2.6515    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -2.2794    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583   -1.4006   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969   -0.2681   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    2.4613   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    3.0355   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31  2  1  0
 21  4  1  0
 31 22  2  0
 17  8  1  0
 30 24  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Coumestrol 3-O-glucoside	HMDB

Chemical Formula

C₂₁H₁₈O₁₀

Average Molecular Weight

430.3616

Monoisotopic Molecular Weight

430.089996796

IUPAC Name

14-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

Traditional Name

14-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

CAS Registry Number

92631-72-6

SMILES

OCC1OC(OC2=CC3=C(C=C2)C2=C(C4=C(O2)C=C(O)C=C4)C(=O)O3)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2

InChI Key

JSKGNHCHUPJTOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Coumestans

Direct Parent

Coumestans

Alternative Parents

Substituents

Coumestan
Phenolic glycoside
Angular furanocoumarin
Furanocoumarin
Hexose monosaccharide
Coumarin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzofuran
Furopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Monosaccharide
Oxane
Furan
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033587)
Cytoplasm (HMDB: HMDB0033587)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033587)

Source

Exogenous

Exogenous (HMDB: HMDB0033587)

Food

Food (HMDB: HMDB0033587)

Herb and spice

Herb

Alfalfa (FooDB: FOOD00286)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0033587)

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
Water Solubility	1.89 g/L	ALOGPS
logP	0.87	ALOGPS
logP	0.13	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.76 m³·mol⁻¹	ChemAxon
Polarizability	42.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.775	31661259
DarkChem	[M-H]-	196.715	31661259
DeepCCS	[M+H]+	199.278	30932474
DeepCCS	[M-H]-	196.882	30932474
DeepCCS	[M-2H]-	229.871	30932474
DeepCCS	[M+Na]+	205.191	30932474
AllCCS	[M+H]+	198.7	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	201.0	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	196.2	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. Predicted by Afia on May 17, 2022.	4.7 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1662 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.34 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	86.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1771.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	99.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	353.8 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	365.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	122.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	728.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	407.0 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	1267.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	352.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	240.2 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	85.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coumestrin	OCC1OC(OC2=CC3=C(C=C2)C2=C(C4=C(O2)C=C(O)C=C4)C(=O)O3)C(O)C(O)C1O	4828.6	Standard polar	33892256
Coumestrin	OCC1OC(OC2=CC3=C(C=C2)C2=C(C4=C(O2)C=C(O)C=C4)C(=O)O3)C(O)C(O)C1O	3802.9	Standard non polar	33892256
Coumestrin	OCC1OC(OC2=CC3=C(C=C2)C2=C(C4=C(O2)C=C(O)C=C4)C(=O)O3)C(O)C(O)C1O	4370.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Coumestrin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C(O)C1O	4215.4	Semi standard non polar	33892256
Coumestrin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C21	4271.9	Semi standard non polar	33892256
Coumestrin,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)OC(CO)C(O)C1O	4205.4	Semi standard non polar	33892256
Coumestrin,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C1O	4212.8	Semi standard non polar	33892256
Coumestrin,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C1O	4206.4	Semi standard non polar	33892256
Coumestrin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C)=CC=C32)C(O)C(O)C1O	4188.9	Semi standard non polar	33892256
Coumestrin,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C1O[Si](C)(C)C	4080.8	Semi standard non polar	33892256
Coumestrin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4111.8	Semi standard non polar	33892256
Coumestrin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C(O[Si](C)(C)C)C1O	4131.2	Semi standard non polar	33892256
Coumestrin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C(O)C1O[Si](C)(C)C	4112.4	Semi standard non polar	33892256
Coumestrin,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=CC=C21	4145.8	Semi standard non polar	33892256
Coumestrin,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=CC=C21	4166.4	Semi standard non polar	33892256
Coumestrin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=CC=C21	4125.8	Semi standard non polar	33892256
Coumestrin,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C)C1O	4085.2	Semi standard non polar	33892256
Coumestrin,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)OC(CO)C(O)C1O[Si](C)(C)C	4092.0	Semi standard non polar	33892256
Coumestrin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C)=CC=C32)C(O[Si](C)(C)C)C(O)C1O	4036.8	Semi standard non polar	33892256
Coumestrin,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3973.2	Semi standard non polar	33892256
Coumestrin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C)=CC=C32)C(O)C(O[Si](C)(C)C)C1O	4102.2	Semi standard non polar	33892256
Coumestrin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C)=CC=C32)C(O)C(O)C1O[Si](C)(C)C	4046.5	Semi standard non polar	33892256
Coumestrin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4015.7	Semi standard non polar	33892256
Coumestrin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4031.6	Semi standard non polar	33892256
Coumestrin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4026.1	Semi standard non polar	33892256
Coumestrin,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC=C21	4021.1	Semi standard non polar	33892256
Coumestrin,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC=C21	4017.8	Semi standard non polar	33892256
Coumestrin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C21	4026.5	Semi standard non polar	33892256
Coumestrin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C)=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3997.8	Semi standard non polar	33892256
Coumestrin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C)=CC=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3991.7	Semi standard non polar	33892256
Coumestrin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C)=CC=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4002.3	Semi standard non polar	33892256
Coumestrin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3985.7	Semi standard non polar	33892256
Coumestrin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C21	3965.2	Semi standard non polar	33892256
Coumestrin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C)=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3975.4	Semi standard non polar	33892256
Coumestrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C(O)C1O	4443.8	Semi standard non polar	33892256
Coumestrin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C21	4469.3	Semi standard non polar	33892256
Coumestrin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)OC(CO)C(O)C1O	4454.1	Semi standard non polar	33892256
Coumestrin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C1O	4473.4	Semi standard non polar	33892256
Coumestrin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C1O	4459.6	Semi standard non polar	33892256
Coumestrin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C32)C(O)C(O)C1O	4628.0	Semi standard non polar	33892256
Coumestrin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4587.3	Semi standard non polar	33892256
Coumestrin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4577.2	Semi standard non polar	33892256
Coumestrin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4618.9	Semi standard non polar	33892256
Coumestrin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4585.6	Semi standard non polar	33892256
Coumestrin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC=C21	4643.1	Semi standard non polar	33892256
Coumestrin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=CC=C21	4677.1	Semi standard non polar	33892256
Coumestrin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC=C21	4617.8	Semi standard non polar	33892256
Coumestrin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4578.6	Semi standard non polar	33892256
Coumestrin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4594.1	Semi standard non polar	33892256
Coumestrin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4759.6	Semi standard non polar	33892256
Coumestrin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4685.7	Semi standard non polar	33892256
Coumestrin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4816.3	Semi standard non polar	33892256
Coumestrin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C32)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4782.1	Semi standard non polar	33892256
Coumestrin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4705.5	Semi standard non polar	33892256
Coumestrin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4715.5	Semi standard non polar	33892256
Coumestrin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4729.5	Semi standard non polar	33892256
Coumestrin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=CC=C21	4801.2	Semi standard non polar	33892256
Coumestrin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=CC=C21	4793.6	Semi standard non polar	33892256
Coumestrin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC=C21	4804.9	Semi standard non polar	33892256
Coumestrin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C32)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4894.3	Semi standard non polar	33892256
Coumestrin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4926.7	Semi standard non polar	33892256
Coumestrin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4915.6	Semi standard non polar	33892256
Coumestrin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)OC(=O)C2=C3OC3=CC(O)=CC=C32)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	4831.4	Semi standard non polar	33892256
Coumestrin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=C2C(=O)OC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC=C21	4882.3	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 - Coumestrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03xr-7945500000-182ed2c632990f55cd56	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coumestrin GC-MS (3 TMS) - 70eV, Positive	splash10-001i-3614129000-39a8e8b68309a7c4df5b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coumestrin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Coumestrin 6V, Negative-QTOF	splash10-014i-0090100000-75afe0d832435101a4fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Coumestrin 6V, Positive-QTOF	splash10-0159-0190300000-5b11ed640294173807c8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 10V, Positive-QTOF	splash10-0159-0190700000-4cdf8ada18334110fa49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 20V, Positive-QTOF	splash10-014i-0090000000-cc2737e5e4bf7d81ba6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 40V, Positive-QTOF	splash10-016r-2190000000-535746ee1c548e116b14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 10V, Negative-QTOF	splash10-00or-1163900000-8457d3dfacb38bfeee03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 20V, Negative-QTOF	splash10-014i-1091100000-a3b6d561a86369ed9bc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 40V, Negative-QTOF	splash10-00xr-2090000000-b4da6018be59bd3def0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 10V, Negative-QTOF	splash10-00or-0280900000-2d95c4ed94702ed7bac1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 20V, Negative-QTOF	splash10-014i-2091200000-3f423ed0c55aff2b60a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 40V, Negative-QTOF	splash10-014r-0090000000-655e93d78954f9cc6f7d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 10V, Positive-QTOF	splash10-00lr-0061900000-edd58ead8e6ce041e188	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 20V, Positive-QTOF	splash10-014i-0191000000-039705b81e302dad4634	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coumestrin 40V, Positive-QTOF	splash10-014i-9172100000-81001279babf3b114d17	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011664

KNApSAcK ID

C00010191

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

74977392

PDB ID

Not Available

ChEBI ID

182658

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1836911

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Coumestrin → 3,4,5-trihydroxy-6-[(9-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl)oxy]oxane-2-carboxylic acid	details

Showing metabocard for Coumestrin (HMDB0033587)

MOL for HMDB0033587 (Coumestrin)

3D MOL for HMDB0033587 (Coumestrin)

3D SDF for HMDB0033587 (Coumestrin)

3D-SDF for HMDB0033587 (Coumestrin)

PDB for HMDB0033587 (Coumestrin)

3D PDB for HMDB0033587 (Coumestrin)

SMILES for HMDB0033587 (Coumestrin)

INCHI for HMDB0033587 (Coumestrin)

Structure for HMDB0033587 (Coumestrin)

3D Structure for HMDB0033587 (Coumestrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions