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Record Information

Version

5.0

Status

Predicted

Creation Date

2017-09-12 18:17:43 UTC

Update Date

2019-11-12 17:20:05 UTC

HMDB ID

HMDB0124751

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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-methyl-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-methyl-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-methyl-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          

 29 32  0  0  0  0            999 V2000
   -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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 17 29  1  0  0  0  0
 23 24  2  0  0  0  0
M  END

HMDB0124751
     RDKit          3D
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]tri...
 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.6062    2.3085   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    1.2559   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    1.6203   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.6554    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.9125   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    2.1592   -0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -0.1001    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.0383    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -1.0720    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -1.0751    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -2.2038    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    0.0596    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    0.0426    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -0.4004   -1.1760 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9061   -0.6138   -0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -1.6828   -1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    0.8439   -2.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    1.1694   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289    2.3081   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.1456   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.2753    0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.5643    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -2.8437    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -3.1163    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -4.2602    1.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -2.1299    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.8747    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909    0.0678    0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -0.5794    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    2.5505   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463    3.2344    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299    2.0000   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    2.6165   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    2.9557   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -2.0194    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -3.0705    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259    1.6743   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.1763   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    2.0350   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -3.5975    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806   -2.3507    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 28  2  1  0
 29  4  2  0
 20  8  1  0
 29 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 26 41  1  0
M  END

  Mrv1652303102017002D          

 29 32  0  0  0  0            999 V2000
   -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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 17 29  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0124751

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O10S/c1-7-2-10-15-13(26-7)5-9(19)6-14(15)27-17(16(10)22)8-3-11(20)18(12(21)4-8)28-29(23,24)25/h2-6,20-22H,1H3,(H,23,24,25)

> <INCHI_KEY>
XIMSGUZKKJGEFK-UHFFFAOYSA-N

> <FORMULA>
C18H12O10S

> <MOLECULAR_WEIGHT>
420.34

> <EXACT_MASS>
420.01511776

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
38.760536565851005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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>
0.84

> <JCHEM_LOGP>
1.6247184726666664

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.129199061262163

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4042226702783163

> <JCHEM_PKA_STRONGEST_BASIC>
-4.148498437690454

> <JCHEM_POLAR_SURFACE_AREA>
159.82000000000002

> <JCHEM_REFRACTIVITY>
104.05459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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

$$$$

HMDB0124751
     RDKit          3D
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]tri...
 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.6062    2.3085   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    1.2559   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    1.6203   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.6554    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.9125   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    2.1592   -0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -0.1001    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.0383    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -1.0720    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -1.0751    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -2.2038    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    0.0596    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    0.0426    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -0.4004   -1.1760 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9061   -0.6138   -0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -1.6828   -1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    0.8439   -2.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    1.1694   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289    2.3081   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.1456   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.2753    0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.5643    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -2.8437    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -3.1163    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -4.2602    1.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -2.1299    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.8747    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909    0.0678    0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -0.5794    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    2.5505   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463    3.2344    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299    2.0000   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    2.6165   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    2.9557   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -2.0194    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -3.0705    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259    1.6743   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.1763   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    2.0350   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -3.5975    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806   -2.3507    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 28  2  1  0
 29  4  2  0
 20  8  1  0
 29 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 26 41  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      10.669  -4.620   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.439  -5.954   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.899  -3.286   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14    4   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   25   26   24                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   17                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0124751
HETATM    1  C1  UNL     1      -5.606   2.309  -0.439  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.605   1.256  -0.114  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.261   1.620  -0.239  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.334   0.655   0.059  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.962   0.912  -0.032  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.521   2.159  -0.430  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.099  -0.100   0.281  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.343   0.038   0.227  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.109  -1.072   0.572  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.481  -1.075   0.563  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.196  -2.204   0.914  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.178   0.060   0.199  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.566   0.043   0.194  1.00  0.00           O  
HETATM   14  S1  UNL     1       6.466  -0.400  -1.176  1.00  0.00           S  
HETATM   15  O4  UNL     1       7.906  -0.614  -0.741  1.00  0.00           O  
HETATM   16  O5  UNL     1       5.982  -1.683  -1.755  1.00  0.00           O  
HETATM   17  O6  UNL     1       6.491   0.844  -2.309  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.437   1.169  -0.147  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.129   2.308  -0.512  1.00  0.00           O  
HETATM   20  C12 UNL     1       2.033   1.146  -0.129  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.619  -1.275   0.656  1.00  0.00           O  
HETATM   22  C13 UNL     1      -1.858  -1.564   0.757  1.00  0.00           C  
HETATM   23  C14 UNL     1      -2.256  -2.844   1.164  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.600  -3.116   1.260  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.994  -4.260   1.625  1.00  0.00           O  
HETATM   26  C16 UNL     1      -4.512  -2.130   0.956  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.125  -0.875   0.556  1.00  0.00           C  
HETATM   28  O10 UNL     1      -4.991   0.068   0.265  1.00  0.00           O  
HETATM   29  C18 UNL     1      -2.774  -0.579   0.453  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.515   2.551  -1.525  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.346   3.234   0.121  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.630   2.000  -0.156  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.984   2.616  -0.556  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.038   2.956  -0.678  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.634  -2.019   0.875  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.753  -3.070   1.191  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.726   1.674  -1.823  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.734   3.176  -0.783  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.556   2.035  -0.406  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.509  -3.597   1.397  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.581  -2.351   1.033  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   28
CONECT    3    4   33
CONECT    4    5   29   29
CONECT    5    6    7    7
CONECT    6   34
CONECT    7    8   21
CONECT    8    9    9   20
CONECT    9   10   35
CONECT   10   11   12   12
CONECT   11   36
CONECT   12   13   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   37
CONECT   18   19   20   20
CONECT   19   38
CONECT   20   39
CONECT   21   22
CONECT   22   23   23   29
CONECT   23   24   40
CONECT   24   25   25   26
CONECT   26   27   27   41
CONECT   27   28   29
END

HMDB0124751
     RDKit          3D
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]tri...
 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.6062    2.3085   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    1.2559   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    1.6203   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.6554    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.9125   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    2.1592   -0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -0.1001    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.0383    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -1.0720    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -1.0751    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -2.2038    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    0.0596    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    0.0426    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -0.4004   -1.1760 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9061   -0.6138   -0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -1.6828   -1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    0.8439   -2.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    1.1694   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289    2.3081   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.1456   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.2753    0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.5643    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -2.8437    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -3.1163    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -4.2602    1.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -2.1299    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.8747    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909    0.0678    0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -0.5794    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    2.5505   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463    3.2344    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299    2.0000   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    2.6165   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    2.9557   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -2.0194    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -3.0705    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259    1.6743   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.1763   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    2.0350   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -3.5975    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806   -2.3507    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 28  2  1  0
 29  4  2  0
 20  8  1  0
 29 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 26 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2,6-Dihydroxy-4-{4-hydroxy-7-methyl-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
{3-[3,5-dihydroxy-4-(sulphooxy)phenyl]-4-hydroxy-7-methyl-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene}oxidanium	HMDB

Chemical Formula

C₁₈H₁₂O₁₀S

Average Molecular Weight

420.34

Monoisotopic Molecular Weight

420.01511776

IUPAC Name

(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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-methyl-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

CC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C18H12O10S/c1-7-2-10-15-13(26-7)5-9(19)6-14(15)27-17(16(10)22)8-3-11(20)18(12(21)4-8)28-29(23,24)25/h2-6,20-22H,1H3,(H,23,24,25)

InChI Key

XIMSGUZKKJGEFK-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
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0124751)

Plant

Plant (HMDB: HMDB0124751)

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	0.84	ALOGPS
logP	1.62	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.05 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.036	31661259
DarkChem	[M-H]-	192.73	31661259
DeepCCS	[M+H]+	200.943	30932474
DeepCCS	[M-H]-	198.548	30932474
DeepCCS	[M-2H]-	231.432	30932474
DeepCCS	[M+Na]+	206.856	30932474
AllCCS	[M+H]+	193.0	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	195.6	32859911
AllCCS	[M+Na]+	196.4	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	186.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-?????-sulfanylium	CC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1	6562.5	Standard polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-?????-sulfanylium	CC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1	3054.3	Standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-?????-sulfanylium	CC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1	3755.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O)=C3)=C2O[Si](C)(C)C)O1	3936.8	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)=C2O)O1	3932.1	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=CC2=C3C(=CC(=O)C=C3OC(C3=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)=C2O)O1	3979.2	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	3892.5	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	3904.0	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	3847.6	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	3883.5	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	3858.7	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	3846.6	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	3824.6	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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,4TMS,isomer #1	CC1=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	3829.2	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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,4TMS,isomer #1	CC1=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	3958.4	Standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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,4TMS,isomer #1	CC1=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	4293.2	Standard polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	4197.5	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	4222.9	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	4249.5	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	4384.2	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	4365.6	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	4370.4	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	4368.1	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	4556.8	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	4521.7	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	CC1=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	4526.8	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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,4TBDMS,isomer #1	CC1=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[Si](C)(C)C(C)(C)C)O1	4643.8	Semi standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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,4TBDMS,isomer #1	CC1=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[Si](C)(C)C(C)(C)C)O1	4954.8	Standard non polar	33892256
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-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,4TBDMS,isomer #1	CC1=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[Si](C)(C)C(C)(C)C)O1	4439.7	Standard 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-methyl-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-methyl-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	splash10-00di-0000900000-065520e40da949a36dbc	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-0w93-0009600000-77ab507e8dd07154b204	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-0a4i-4941000000-a56c9c85e2b50611eb09	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-014i-0000900000-3cdfcd95c90bc1c26245	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-000i-0009300000-d84eace95d4bbbe0295d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-0239-2349000000-dc60a2b697093e5d5d91	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-00di-0000900000-1453b24f6ba0bd63411a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-000i-0009000000-2b05fd13f58fe619c67b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-004r-0794000000-a93f686cff3592f3dd6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-014i-0000900000-eb7c4a0d92a026b60b92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-014i-0000900000-eb7c4a0d92a026b60b92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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	splash10-0540-2920000000-2da60547ef46b8cd5791	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB083674

KNApSAcK ID

Not Available

Chemspider ID

74851497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134159947

PDB ID

Not Available

ChEBI ID

169005

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-methyl-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 (HMDB0124751)

MOL for HMDB0124751 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 HMDB0124751 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 HMDB0124751 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 HMDB0124751 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 HMDB0124751 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 HMDB0124751 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 HMDB0124751 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 HMDB0124751 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 HMDB0124751 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 HMDB0124751 ((2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra