Hmdb loader

Showing metabocard for Glucorhein (HMDB0032877)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:25 UTC
Update Date2022-03-07 02:53:30 UTC
HMDB IDHMDB0032877
Secondary Accession Numbers
  • HMDB32877
Metabolite Identification
Common NameGlucorhein
DescriptionGlucorhein belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Glucorhein has been detected, but not quantified in, green vegetables. This could make glucorhein a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucorhein.
Structure
Data?1563862320
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032877 (Glucorhein)


  Mrv0541 05061306462D          

 32 35  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.1434   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  7  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 23 10  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 31 21  1  0  0  0  0
 32 12  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032877 (Glucorhein)

HMDB0032877
     RDKit          3D
Glucorhein
 50 53  0  0  0  0  0  0  0  0999 V2000
    8.0730   -0.4133    0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.4874    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    1.5912    1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    0.3383    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    1.3321    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    1.2042    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    2.2351    1.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    0.0889    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -0.9207   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -0.7758    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -2.1012   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.0051   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -2.2642   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -3.3560   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -3.5046   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.5052   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -1.3918   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -0.3788   -0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -0.2091   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -0.0242    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    0.3934    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716    0.7446    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680    1.1828    2.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    1.6007    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337    1.8280    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    1.4155   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    0.4078   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    1.0346   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.7829   -2.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.2831   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -0.0978    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.7821    0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    2.4393    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    2.1956    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    2.3498    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.5468   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -4.1429   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -4.3892   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -2.6561   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -1.0871   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -0.4165    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    1.5304    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -0.1383    3.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697    0.3902    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    2.4719    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    1.3616   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    2.3746   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    0.6605   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.8488   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    1.5355   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 10  4  1  0
 30 13  1  0
 31  8  1  0
 28 19  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END
Download

3D SDF for HMDB0032877 (Glucorhein)


  Mrv0541 05061306462D          

 32 35  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.1434   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  7  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 23 10  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 31 21  1  0  0  0  0
 32 12  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032877

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)

> <INCHI_KEY>
WYKUTTFFZMQCGO-UHFFFAOYSA-N

> <FORMULA>
C21H18O11

> <MOLECULAR_WEIGHT>
446.361

> <EXACT_MASS>
446.084911418

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96300245101629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-9,10-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
0.35109024599999994

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.382684921022788

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.398614203667359

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462446413

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999998

> <JCHEM_REFRACTIVITY>
104.51339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-9,10-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032877 (Glucorhein)

HMDB0032877
     RDKit          3D
Glucorhein
 50 53  0  0  0  0  0  0  0  0999 V2000
    8.0730   -0.4133    0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.4874    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    1.5912    1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    0.3383    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    1.3321    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    1.2042    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    2.2351    1.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    0.0889    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -0.9207   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -0.7758    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -2.1012   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.0051   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -2.2642   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -3.3560   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -3.5046   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.5052   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -1.3918   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -0.3788   -0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -0.2091   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -0.0242    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    0.3934    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716    0.7446    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680    1.1828    2.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    1.6007    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337    1.8280    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    1.4155   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    0.4078   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    1.0346   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.7829   -2.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.2831   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -0.0978    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.7821    0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    2.4393    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    2.1956    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    2.3498    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.5468   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -4.1429   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -4.3892   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -2.6561   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -1.0871   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -0.4165    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    1.5304    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -0.1383    3.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697    0.3902    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    2.4719    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    1.3616   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    2.3746   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    0.6605   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.8488   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    1.5355   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 10  4  1  0
 30 13  1  0
 31  8  1  0
 28 19  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END
Download

PDB for HMDB0032877 (Glucorhein)

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   11                                                       
CONECT    4    7    9                                                       
CONECT    5    7   10                                                       
CONECT    6   12   22                                                       
CONECT    7    4    5   20                                                  
CONECT    8    2   14   15                                                  
CONECT    9    4   13   15                                                  
CONECT   10    5   13   23                                                  
CONECT   11    3   14   31                                                  
CONECT   12    6   16   32                                                  
CONECT   13    9   10   17                                                  
CONECT   14    8   11   17                                                  
CONECT   15    8    9   24                                                  
CONECT   16   12   18   25                                                  
CONECT   17   13   14   26                                                  
CONECT   18   16   19   27                                                  
CONECT   19   18   21   28                                                  
CONECT   20    7   29   30                                                  
CONECT   21   19   31   32                                                  
CONECT   22    6                                                            
CONECT   23   10                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   20                                                            
CONECT   31   11   21                                                       
CONECT   32   12   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END
Download

3D PDB for HMDB0032877 (Glucorhein)

COMPND    HMDB0032877
HETATM    1  O1  UNL     1       8.073  -0.413   0.583  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.309   0.487   0.988  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.836   1.591   1.616  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.880   0.338   0.783  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.044   1.332   1.231  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.657   1.204   1.040  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.914   2.235   1.516  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.144   0.089   0.408  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.991  -0.921  -0.048  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.347  -0.776   0.149  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.446  -2.101  -0.717  1.00  0.00           C  
HETATM   12  O4  UNL     1       4.201  -3.005  -1.125  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.012  -2.264  -0.931  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.466  -3.356  -1.553  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.106  -3.505  -1.753  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.733  -2.505  -1.302  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.224  -1.392  -0.671  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.994  -0.379  -0.207  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.375  -0.209  -0.241  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.829  -0.024   1.045  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.131   0.393   1.155  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.372   0.745   2.615  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.668   1.183   2.843  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.468   1.601   0.339  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.834   1.828   0.421  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.056   1.416  -1.098  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.784   0.408  -1.721  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.613   1.035  -1.109  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.118   0.783  -2.368  1.00  0.00           O  
HETATM   30  C20 UNL     1       1.151  -1.283  -0.491  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.721  -0.098   0.183  1.00  0.00           C  
HETATM   32  O11 UNL     1       0.921   0.782   0.574  1.00  0.00           O  
HETATM   33  H1  UNL     1       8.106   2.439   1.108  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.463   2.196   1.722  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.957   2.350   1.491  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.027  -1.547  -0.196  1.00  0.00           H  
HETATM   37  H5  UNL     1       2.125  -4.143  -1.908  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.293  -4.389  -2.253  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.789  -2.656  -1.475  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.827  -1.087  -0.743  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.837  -0.416   0.883  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.663   1.530   2.951  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.161  -0.138   3.278  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.270   0.390   2.840  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.896   2.472   0.736  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.338   1.362  -0.293  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.158   2.375  -1.647  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.910   0.660  -2.686  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.026   1.849  -0.610  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.531   1.536  -2.626  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   33
CONECT    4    5    5   10
CONECT    5    6   34
CONECT    6    7    8    8
CONECT    7   35
CONECT    8    9   31
CONECT    9   10   10   11
CONECT   10   36
CONECT   11   12   12   13
CONECT   13   14   14   30
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   39
CONECT   17   18   30   30
CONECT   18   19
CONECT   19   20   28   40
CONECT   20   21
CONECT   21   22   24   41
CONECT   22   23   42   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   50
CONECT   30   31
CONECT   31   32   32
END
Download

SMILES for HMDB0032877 (Glucorhein)

OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3=O)C(O)C(O)C1O
Download

INCHI for HMDB0032877 (Glucorhein)

InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
8-GlucosylrheinHMDB
GlucoreinHMDB
Rhein-8-glucoside calcium saltHMDB
4-Hydroxy-9,10-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylateGenerator
Chemical FormulaC21H18O11
Average Molecular Weight446.361
Monoisotopic Molecular Weight446.084911418
IUPAC Name4-hydroxy-9,10-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid
Traditional Name4-hydroxy-9,10-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-2-carboxylic acid
CAS Registry Number34298-86-7
SMILES
OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)
InChI KeyWYKUTTFFZMQCGO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthracenecarboxylic acids and derivatives
Direct ParentAnthracenecarboxylic acids
Alternative Parents
Substituents
  • Anthracene carboxylic acid
  • 9,10-anthraquinone
  • Anthraquinone
  • Phenolic glycoside
  • 2-naphthalenecarboxylic acid
  • 2-naphthalenecarboxylic acid or derivatives
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Hydroxybenzoic acid
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxane
  • Monosaccharide
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Carboxylic acid
  • Primary alcohol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point260 - 266 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.52 g/LALOGPS
logP-0.68ALOGPS
logP0.35ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area191.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity104.51 m³·mol⁻¹ChemAxon
Polarizability41.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+203.65331661259
DarkChem[M-H]-199.40731661259
DeepCCS[M+H]+199.00630932474
DeepCCS[M-H]-196.61130932474
DeepCCS[M-2H]-229.53530932474
DeepCCS[M+Na]+204.96530932474
AllCCS[M+H]+200.032859911
AllCCS[M+H-H2O]+197.832859911
AllCCS[M+NH4]+202.132859911
AllCCS[M+Na]+202.732859911
AllCCS[M-H]-196.532859911
AllCCS[M+Na-2H]-196.732859911
AllCCS[M+HCOO]-197.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.5.05 minutes32390414
Predicted by Siyang on May 30, 202210.7585 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.38 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid225.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1755.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid219.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid89.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid66.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid332.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid407.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)501.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid627.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid303.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1220.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid280.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate409.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA289.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water325.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlucorheinOCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3=O)C(O)C(O)C1O4940.6Standard polar33892256
GlucorheinOCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3=O)C(O)C(O)C1O3725.8Standard non polar33892256
GlucorheinOCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3=O)C(O)C(O)C1O4177.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glucorhein,1TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C(O)C1O4026.9Semi standard non polar33892256
Glucorhein,1TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2=O4050.4Semi standard non polar33892256
Glucorhein,1TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(=O)C2=C13987.0Semi standard non polar33892256
Glucorhein,1TMS,isomer #4C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)OC(CO)C(O)C1O3979.1Semi standard non polar33892256
Glucorhein,1TMS,isomer #5C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C1O3971.8Semi standard non polar33892256
Glucorhein,1TMS,isomer #6C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C1O3985.5Semi standard non polar33892256
Glucorhein,2TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O)C(O)C1O3919.8Semi standard non polar33892256
Glucorhein,2TMS,isomer #10C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C13828.0Semi standard non polar33892256
Glucorhein,2TMS,isomer #11C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C13818.1Semi standard non polar33892256
Glucorhein,2TMS,isomer #12C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C13809.3Semi standard non polar33892256
Glucorhein,2TMS,isomer #13C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C)C1O3843.9Semi standard non polar33892256
Glucorhein,2TMS,isomer #14C[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)OC(CO)C(O)C1O[Si](C)(C)C3845.3Semi standard non polar33892256
Glucorhein,2TMS,isomer #15C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C1O[Si](C)(C)C3829.5Semi standard non polar33892256
Glucorhein,2TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O)C(O)C1O3843.8Semi standard non polar33892256
Glucorhein,2TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O3875.3Semi standard non polar33892256
Glucorhein,2TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O3852.5Semi standard non polar33892256
Glucorhein,2TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C3872.0Semi standard non polar33892256
Glucorhein,2TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(=O)C2=C13903.5Semi standard non polar33892256
Glucorhein,2TMS,isomer #7C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C1C2=O3924.6Semi standard non polar33892256
Glucorhein,2TMS,isomer #8C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C1C2=O3886.7Semi standard non polar33892256
Glucorhein,2TMS,isomer #9C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C1C2=O3917.7Semi standard non polar33892256
Glucorhein,3TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O)C(O)C1O3794.2Semi standard non polar33892256
Glucorhein,3TMS,isomer #10C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3811.9Semi standard non polar33892256
Glucorhein,3TMS,isomer #11C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C13789.4Semi standard non polar33892256
Glucorhein,3TMS,isomer #12C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C13761.2Semi standard non polar33892256
Glucorhein,3TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C13775.4Semi standard non polar33892256
Glucorhein,3TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=CC=C1C2=O3806.5Semi standard non polar33892256
Glucorhein,3TMS,isomer #15C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=CC=C1C2=O3820.2Semi standard non polar33892256
Glucorhein,3TMS,isomer #16C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C1C2=O3820.3Semi standard non polar33892256
Glucorhein,3TMS,isomer #17C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C13719.0Semi standard non polar33892256
Glucorhein,3TMS,isomer #18C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C13740.3Semi standard non polar33892256
Glucorhein,3TMS,isomer #19C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C13732.8Semi standard non polar33892256
Glucorhein,3TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O3853.3Semi standard non polar33892256
Glucorhein,3TMS,isomer #20C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3796.6Semi standard non polar33892256
Glucorhein,3TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O3813.5Semi standard non polar33892256
Glucorhein,3TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C3846.5Semi standard non polar33892256
Glucorhein,3TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O3763.7Semi standard non polar33892256
Glucorhein,3TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O3748.5Semi standard non polar33892256
Glucorhein,3TMS,isomer #7C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C3760.4Semi standard non polar33892256
Glucorhein,3TMS,isomer #8C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3822.1Semi standard non polar33892256
Glucorhein,3TMS,isomer #9C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3851.7Semi standard non polar33892256
Glucorhein,4TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O3740.7Semi standard non polar33892256
Glucorhein,4TMS,isomer #10C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3841.3Semi standard non polar33892256
Glucorhein,4TMS,isomer #11C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C(=O)C2=C13708.2Semi standard non polar33892256
Glucorhein,4TMS,isomer #12C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C13732.3Semi standard non polar33892256
Glucorhein,4TMS,isomer #13C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C13722.1Semi standard non polar33892256
Glucorhein,4TMS,isomer #14C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C1C2=O3801.1Semi standard non polar33892256
Glucorhein,4TMS,isomer #15C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C13697.9Semi standard non polar33892256
Glucorhein,4TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O3728.9Semi standard non polar33892256
Glucorhein,4TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C3737.4Semi standard non polar33892256
Glucorhein,4TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3811.2Semi standard non polar33892256
Glucorhein,4TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3839.9Semi standard non polar33892256
Glucorhein,4TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3795.3Semi standard non polar33892256
Glucorhein,4TMS,isomer #7C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3719.2Semi standard non polar33892256
Glucorhein,4TMS,isomer #8C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3766.0Semi standard non polar33892256
Glucorhein,4TMS,isomer #9C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3711.4Semi standard non polar33892256
Glucorhein,5TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3714.7Semi standard non polar33892256
Glucorhein,5TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3746.0Semi standard non polar33892256
Glucorhein,5TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3706.5Semi standard non polar33892256
Glucorhein,5TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3816.6Semi standard non polar33892256
Glucorhein,5TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3744.4Semi standard non polar33892256
Glucorhein,5TMS,isomer #6C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C(=O)C2=C13698.1Semi standard non polar33892256
Glucorhein,6TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C2C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3727.2Semi standard non polar33892256
Glucorhein,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C(O)C1O4222.8Semi standard non polar33892256
Glucorhein,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C1C2=O4258.0Semi standard non polar33892256
Glucorhein,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(=O)C2=C14237.0Semi standard non polar33892256
Glucorhein,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)OC(CO)C(O)C1O4220.5Semi standard non polar33892256
Glucorhein,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C1O4219.5Semi standard non polar33892256
Glucorhein,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C1O4237.9Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O)C(O)C1O4343.1Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C14329.5Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C14335.8Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C14306.8Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C1O4331.3Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C4339.4Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C1O[Si](C)(C)C(C)(C)C4324.3Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2C3=O)C(O)C(O)C1O4311.5Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4332.7Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4322.3Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4330.6Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C(=O)C2=C14366.2Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=CC=C1C2=O4371.2Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C1C2=O4353.7Semi standard non polar33892256
Glucorhein,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O4352.3Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2C3=O)C(O)C(O)C1O4437.9Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4474.3Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C(=O)C2=C14472.1Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C14479.6Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C14446.0Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C1C2=O4464.9Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O4468.4Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O4479.9Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C(=O)C2=C14430.9Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C14431.1Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C(=O)C2=C14447.5Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4473.0Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4461.9Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4471.1Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4475.9Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4418.2Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4449.9Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C2C3=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4428.0Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4475.4Semi standard non polar33892256
Glucorhein,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C(=O)O)C=C2C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4510.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glucorhein GC-MS (Non-derivatized) - 70eV, Positivesplash10-005i-7923800000-102cce76e505d10c5e682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucorhein GC-MS (3 TMS) - 70eV, Positivesplash10-0002-4630129000-ed30f2d4f1fd0c2c71c02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucorhein GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucorhein GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 10V, Positive-QTOFsplash10-002s-0060900000-23a799dee51aebde72da2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 20V, Positive-QTOFsplash10-000i-0190100000-5eaa70012466f290307c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 40V, Positive-QTOFsplash10-000f-2290000000-5d90ca23ac5af42475ae2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 10V, Negative-QTOFsplash10-000t-1151900000-acdb0e341fe4a9ac36d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 20V, Negative-QTOFsplash10-001r-1092200000-de48c52bb0dbace880182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 40V, Negative-QTOFsplash10-0019-2090000000-4f0c896ed0afe41629b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 10V, Positive-QTOFsplash10-0002-0140900000-fcda42c5bb4a3dbcbdb12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 20V, Positive-QTOFsplash10-000j-1195800000-5f538b2ad70e4771c3072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 40V, Positive-QTOFsplash10-00kr-8292000000-1a4b7f8b11f023a20a372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 10V, Negative-QTOFsplash10-0002-0060900000-3a0a669a528a417395c72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 20V, Negative-QTOFsplash10-00ss-2092400000-c5860913093c69c585802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucorhein 40V, Negative-QTOFsplash10-001c-3090000000-0049a3cc2ff18a914a5d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010857
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14345558
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .