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Record Information

Version

5.0

Status

Predicted

Creation Date

2017-09-12 18:19:27 UTC

Update Date

2019-11-12 17:20:05 UTC

HMDB ID

HMDB0124760

Secondary Accession Numbers

None

Metabolite Identification

Common Name

{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium

Description

{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium is classified as a member of the 3-hydroxyflavonoids. 3-hydroxyflavonoids are flavonoids that bear one hydroxyl group at the C-3 position of the flavonoid skeleton. {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium is considered to be a practically insoluble (in water) and a moderately acidic compound. {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium can be found in humans.

Structure

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


  Mrv1652303102017002D          

 30 33  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 O   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
   -0.7145   -1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 18 30  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

HMDB0124760
     RDKit          3D
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1....
 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.5187    1.1242    4.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    0.9139    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    1.0397    2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    0.8153    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.9197    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388    0.7110   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535    0.8396   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    1.1946   -1.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    0.3523   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.2323   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -0.1202   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.3449   -2.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -0.2250    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.5829   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.8536   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -1.1972   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -1.4605   -2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -1.2674   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.5996   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -0.4356   -0.6335 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1712   -0.3059   -2.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225   -0.8082    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    1.0788   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -0.9942    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -1.0691    1.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -0.6594    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    0.0132    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.3418    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.5680    2.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.4668    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.3118    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440    1.6056   -3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138   -0.1334   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    0.4158   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.1870   -2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.2855   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.8183   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -1.7089   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.5850    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.8642    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.4487    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    0.4662    3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 18 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 29  2  1  0
 30  4  1  0
 30 10  2  0
 26 14  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
 29 42  1  0
M  END


  Mrv1652303102017002D          

 30 33  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 O   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
   -0.7145   -1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 18 30  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0124760

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O11S/c19-6-9-5-10-15-13(27-9)3-8(20)4-14(15)28-17(16(10)23)7-1-11(21)18(12(22)2-7)29-30(24,25)26/h1-5,19,21-23H,6H2,(H,24,25,26)

> <INCHI_KEY>
GKLJHKNETPWJSD-UHFFFAOYSA-N

> <FORMULA>
C18H12O11S

> <MOLECULAR_WEIGHT>
436.34

> <EXACT_MASS>
436.01003238

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
39.756813981741004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-1.5144337244979487

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.064268039361792

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4042781852858157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.072511036890732

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

> <JCHEM_REFRACTIVITY>
105.59829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0124760
     RDKit          3D
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1....
 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.5187    1.1242    4.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    0.9139    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    1.0397    2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    0.8153    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.9197    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388    0.7110   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535    0.8396   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    1.1946   -1.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    0.3523   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.2323   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -0.1202   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.3449   -2.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -0.2250    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.5829   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.8536   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -1.1972   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -1.4605   -2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -1.2674   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.5996   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -0.4356   -0.6335 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1712   -0.3059   -2.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225   -0.8082    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    1.0788   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -0.9942    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -1.0691    1.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -0.6594    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    0.0132    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.3418    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.5680    2.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.4668    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.3118    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440    1.6056   -3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138   -0.1334   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    0.4158   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.1870   -2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.2855   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.8183   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -1.7089   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.5850    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.8642    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.4487    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    0.4662    3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 18 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 29  2  1  0
 30  4  1  0
 30 10  2  0
 26 14  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
 29 42  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -3.080   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      10.669  -4.620   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.439  -5.954   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.899  -3.286   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15    5   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   26   27   25                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   18                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0124760
HETATM    1  O1  UNL     1      -3.519   1.124   4.478  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.205   0.914   3.267  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.172   1.040   2.295  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.853   0.815   0.972  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.729   0.920   0.005  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.439   0.711  -1.240  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.453   0.840  -2.291  1.00  0.00           C  
HETATM    8  O3  UNL     1      -6.659   1.195  -1.720  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.141   0.352  -1.644  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.198   0.232  -0.671  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.877  -0.120  -0.970  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.541  -0.345  -2.260  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.026  -0.225   0.050  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.407  -0.583  -0.164  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.977  -0.854  -1.359  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.339  -1.197  -1.487  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.849  -1.461  -2.746  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.140  -1.267  -0.379  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.486  -1.600  -0.440  1.00  0.00           O  
HETATM   20  S1  UNL     1       6.710  -0.436  -0.633  1.00  0.00           S  
HETATM   21  O7  UNL     1       7.171  -0.306  -2.038  1.00  0.00           O  
HETATM   22  O8  UNL     1       7.922  -0.808   0.205  1.00  0.00           O  
HETATM   23  O9  UNL     1       6.208   1.079  -0.107  1.00  0.00           O  
HETATM   24  C14 UNL     1       3.575  -0.994   0.848  1.00  0.00           C  
HETATM   25  O10 UNL     1       4.407  -1.069   1.984  1.00  0.00           O  
HETATM   26  C15 UNL     1       2.244  -0.659   0.967  1.00  0.00           C  
HETATM   27  O11 UNL     1      -0.377   0.013   1.318  1.00  0.00           O  
HETATM   28  C16 UNL     1      -1.591   0.342   1.633  1.00  0.00           C  
HETATM   29  C17 UNL     1      -1.907   0.568   2.980  1.00  0.00           C  
HETATM   30  C18 UNL     1      -2.555   0.467   0.659  1.00  0.00           C  
HETATM   31  H1  UNL     1      -5.193   1.312   2.524  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.144   1.606  -3.034  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.514  -0.133  -2.822  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.207   0.416  -1.435  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.931   0.187  -2.674  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.139  -0.285  -3.027  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.414  -0.818  -2.265  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.795  -1.709  -2.923  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.021   1.585   0.148  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.967  -0.864   2.869  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.816  -0.449   1.929  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.134   0.466   3.746  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   29
CONECT    3    4    4   31
CONECT    4    5   30
CONECT    5    6
CONECT    6    7    9    9
CONECT    7    8   32   33
CONECT    8   34
CONECT    9   10   35
CONECT   10   11   30   30
CONECT   11   12   13   13
CONECT   12   36
CONECT   13   14   27
CONECT   14   15   15   26
CONECT   15   16   37
CONECT   16   17   18   18
CONECT   17   38
CONECT   18   19   24
CONECT   19   20
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   39
CONECT   24   25   26   26
CONECT   25   40
CONECT   26   41
CONECT   27   28
CONECT   28   29   29   30
CONECT   29   42
END

HMDB0124760
     RDKit          3D
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1....
 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.5187    1.1242    4.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    0.9139    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    1.0397    2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    0.8153    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.9197    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388    0.7110   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535    0.8396   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    1.1946   -1.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    0.3523   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.2323   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -0.1202   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.3449   -2.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -0.2250    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.5829   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.8536   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -1.1972   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -1.4605   -2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -1.2674   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.5996   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -0.4356   -0.6335 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1712   -0.3059   -2.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225   -0.8082    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    1.0788   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -0.9942    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -1.0691    1.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -0.6594    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    0.0132    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.3418    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.5680    2.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.4668    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.3118    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440    1.6056   -3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138   -0.1334   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069    0.4158   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.1870   -2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.2855   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.8183   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -1.7089   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.5850    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.8642    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.4487    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    0.4662    3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 18 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 29  2  1  0
 30  4  1  0
 30 10  2  0
 26 14  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
 29 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulphanylium	Generator
({7-[3,5-dihydroxy-4-(sulphooxy)phenyl]-6-hydroxy-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}methyl)oxidanium	HMDB

Chemical Formula

C₁₈H₁₂O₁₁S

Average Molecular Weight

436.34

Monoisotopic Molecular Weight

436.01003238

IUPAC Name

{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid

Traditional Name

{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C18H12O11S/c19-6-9-5-10-15-13(27-9)3-8(20)4-14(15)28-17(16(10)23)7-1-11(21)18(12(22)2-7)29-30(24,25)26/h1-5,19,21-23H,6H2,(H,24,25,26)

InChI Key

GKLJHKNETPWJSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-3 position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Hydroxyflavonoids

Direct Parent

3-hydroxyflavonoids

Alternative Parents

Substituents

3-hydroxyflavonoid
3'-hydroxyflavonoid
Phenylsulfate
Arylsulfate
1-benzopyran
Benzopyran
Phenoxy compound
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Heteroaromatic compound
Organic sulfuric acid or derivatives
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0124760)

Plant

Plant (HMDB: HMDB0124760)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.56	ALOGPS
logP	-1.5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.6 m³·mol⁻¹	ChemAxon
Polarizability	39.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.034	31661259
DarkChem	[M-H]-	197.868	31661259
DeepCCS	[M+H]+	203.216	30932474
DeepCCS	[M-H]-	200.821	30932474
DeepCCS	[M-2H]-	233.705	30932474
DeepCCS	[M+Na]+	209.129	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.4	32859911
AllCCS	[M-H]-	190.3	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	189.8	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.	5.44 minutes	32390414
Predicted by Siyang on May 30, 2022	13.104 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1317.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	269.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	139.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	498.8 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	612.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	123.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	956.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	435.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1679.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	463.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	169.2 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	236.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium	OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1	6886.1	Standard polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium	OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1	3236.5	Standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium	OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1	4083.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,1TMS,isomer #1	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2O)O1	4146.6	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,1TMS,isomer #2	C[Si](C)(C)OC1=C(C2=CC(O)=C(OS(=O)(=O)O)C(O)=C2)OC2=CC(=O)C=C3OC(CO)=CC1=C32	4082.2	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=C(O)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O)=C1OS(=O)(=O)O	4098.4	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=C(O)C=C(C2=C(O)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)C=C1O	4143.1	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TMS,isomer #1	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2O[Si](C)(C)C)O1	3994.9	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TMS,isomer #2	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2O)O1	4006.0	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TMS,isomer #3	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2O)O1	4047.6	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O)=C1OS(=O)(=O)O	3995.4	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C2)OC2=CC(=O)C=C3OC(CO)=CC1=C32	3994.1	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=C(O)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O	4014.3	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=C(O)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C	4016.2	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TMS,isomer #1	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2O[Si](C)(C)C)O1	3923.3	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TMS,isomer #2	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2O[Si](C)(C)C)O1	3931.1	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TMS,isomer #3	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2O)O1	3934.1	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TMS,isomer #4	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2O)O1	3941.6	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O	3941.6	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C	3935.3	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=C(O)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C	3955.4	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,4TMS,isomer #1	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2O[Si](C)(C)C)O1	3906.8	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,4TMS,isomer #2	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2O[Si](C)(C)C)O1	3903.0	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,4TMS,isomer #3	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2O)O1	3906.3	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C	3922.4	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium,5TMS,isomer #1	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2O[Si](C)(C)C)O1	3916.4	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium,5TMS,isomer #1	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2O[Si](C)(C)C)O1	4211.5	Standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium,5TMS,isomer #1	C[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2O[Si](C)(C)C)O1	4387.8	Standard polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2O)O1	4410.3	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(OS(=O)(=O)O)C(O)=C2)OC2=CC(=O)C=C3OC(CO)=CC1=C32	4321.9	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O)=C1OS(=O)(=O)O	4383.3	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C(O)C=C(C2=C(O)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)C=C1O	4417.3	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2O[Si](C)(C)C(C)(C)C)O1	4489.3	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O)O1	4498.7	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)=C2O)O1	4536.0	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O)=C1OS(=O)(=O)O	4493.1	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC(=O)C=C3OC(CO)=CC1=C32	4466.0	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O	4510.7	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4528.9	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O[Si](C)(C)C(C)(C)C)O1	4647.9	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)=C2O[Si](C)(C)C(C)(C)C)O1	4636.1	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O)O1	4668.3	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O)O1	4650.9	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O	4650.2	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4618.3	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4673.4	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O[Si](C)(C)C(C)(C)C)O1	4763.4	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O[Si](C)(C)C(C)(C)C)O1	4756.9	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O)O1	4763.2	Semi standard non polar	33892256
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-?????-sulfanylium,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C3=C4C(=CC(=O)C=C4O2)OC(CO)=C3)=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4726.3	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 - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 10V, Positive-QTOF	splash10-00kr-0000900000-591eebb6efa92e86b1fe	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 20V, Positive-QTOF	splash10-05n0-0009700000-829e13186efe1f04b22d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 40V, Positive-QTOF	splash10-001i-2983100000-ecbf1afd59d3fbcfab48	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 10V, Negative-QTOF	splash10-000i-0000900000-6b0a52071da29f7cf450	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 20V, Negative-QTOF	splash10-0pbi-0009400000-360327c96d4473d1358b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 40V, Negative-QTOF	splash10-03ea-5249000000-52c29bbfae0d8e29c06c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 10V, Negative-QTOF	splash10-000i-0000900000-83bcc9d5549fb76ae714	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 20V, Negative-QTOF	splash10-0f79-0000900000-6b31930cea96c8ecb447	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 40V, Negative-QTOF	splash10-0089-6797300000-1df616a8eec84e323ad3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 10V, Positive-QTOF	splash10-000i-0000900000-deafe8451b439866b1a3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 20V, Positive-QTOF	splash10-0570-0029000000-6427b1b682560e123b8d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium 40V, Positive-QTOF	splash10-0zi9-0497100000-4003246b4d5d8743d15b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB083683

KNApSAcK ID

Not Available

Chemspider ID

74851498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134159949

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium (HMDB0124760)

MOL for HMDB0124760 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D MOL for HMDB0124760 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D SDF for HMDB0124760 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D-SDF for HMDB0124760 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

PDB for HMDB0124760 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D PDB for HMDB0124760 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

SMILES for HMDB0124760 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

INCHI for HMDB0124760 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

Structure for HMDB0124760 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

3D Structure for HMDB0124760 ({2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra