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Record Information

Version

5.0

Status

Predicted

Creation Date

2017-09-12 18:16:02 UTC

Update Date

2021-09-14 15:18:09 UTC

HMDB ID

HMDB0124741

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Description

(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 flavonoid-3-o-glycosides. Flavonoid-3-O-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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


  Mrv1652308171913412D          

 50 55  0  0  0  0            999 V2000
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0164   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 25  1  0  0  0  0
 19 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 26 38  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
 32 34  2  0  0  0  0
M  END

HMDB0124741
     RDKit          3D
(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-...
 82 87  0  0  0  0  0  0  0  0999 V2000
   -3.5677   -5.7722   -2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -4.6525   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -3.4420   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294   -2.3300   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -1.1076   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -0.9891   -1.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -1.1012   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -0.1359   -1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.1188   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.4309    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.5021    0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    0.5418    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    0.8988    2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282    1.7846    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    1.9169    4.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781    1.3294    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    0.3315    2.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    0.8793    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    1.4194   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    1.3278    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.8373   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -1.4475   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.8278   -2.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -2.5027   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -3.7612   -0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -2.4723   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -2.7495   -2.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.0468   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    1.2766   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    1.7950   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    3.0692   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8521    3.8406    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    5.0914    0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    6.5273   -0.4256 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6344    6.6775   -1.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    6.6153   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9013    4.0868    2.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    2.0776    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -0.2853    0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -1.3837    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0662   -2.7467    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0915   -2.8860    2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4894   -3.6830   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0816   -4.7032   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3755   -6.4466   -2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -5.3836   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -6.4197   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -3.3725   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9070    1.3632    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3634   -0.5053    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    2.8060    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7921    2.4025    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -0.1016   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.3657   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.4432   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -2.2684    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -3.8546   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -3.2493   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -2.4127   -3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.2792   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    3.0207   -2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    7.8280    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    3.7931    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    1.6734    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625   -0.7316    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -4.7407    0.8035 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
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  9 22  1  0
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 31 32  1  0
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 38 78  1  0
 40 79  1  0
 41 80  1  0
 44 81  1  0
 47 82  1  0
M  END


  Mrv1652308171913412D          

 50 55  0  0  0  0            999 V2000
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0124741

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(=O)C=C5OC(C)=CC3=C45)C3=CC(O)=C(OS(O)(=O)=O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O19S/c1-9-3-13-19-16(44-9)6-12(31)7-17(19)46-26(11-4-14(32)28(15(33)5-11)49-50(40,41)42)27(13)48-30-25(39)23(37)21(35)18(47-30)8-43-29-24(38)22(36)20(34)10(2)45-29/h3-7,10,18,20-25,29-30,32-39H,8H2,1-2H3,(H,40,41,42)

> <INCHI_KEY>
SMBCMMNTVREYKE-UHFFFAOYSA-N

> <FORMULA>
C30H32O19S

> <MOLECULAR_WEIGHT>
728.63

> <EXACT_MASS>
728.125849984

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.69453039981042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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>
0.32

> <JCHEM_LOGP>
-3.5050020715920613

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.545183269639754

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4336744006281554

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860189994452

> <JCHEM_POLAR_SURFACE_AREA>
297.89

> <JCHEM_REFRACTIVITY>
167.3375

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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

$$$$

HMDB0124741
     RDKit          3D
(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-...
 82 87  0  0  0  0  0  0  0  0999 V2000
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 41 80  1  0
 44 81  1  0
 47 82  1  0
M  END

HEADER    PROTEIN                                 17-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-19         0                                  
HETATM    1  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0       2.667 -12.320   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.437 -13.654   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.897 -10.986   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   39                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   11   25                                                  
CONECT   25   24   14   19                                                  
CONECT   26   12   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   30   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   26                                                       
CONECT   39    9   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    7   44                                                  
CONECT   44   43                                                            
CONECT   45    4   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    2   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0124741
HETATM    1  C1  UNL     1      -3.568  -5.772  -2.405  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.053  -4.653  -1.585  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.369  -3.442  -1.654  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.729  -2.330  -0.933  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.087  -1.108  -0.981  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.943  -0.989  -1.785  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.637  -1.101  -1.176  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.164  -0.136  -1.743  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.461  -0.119  -1.311  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.576   0.431   0.121  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.720   0.502   0.583  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.880   0.542   1.047  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.025   0.899   2.413  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.028   1.785   2.662  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.150   1.917   4.168  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.378   1.329   2.153  1.00  0.00           C  
HETATM   17  O5  UNL     1       6.917   0.332   2.964  1.00  0.00           O  
HETATM   18  C13 UNL     1       6.276   0.879   0.709  1.00  0.00           C  
HETATM   19  O6  UNL     1       7.318   1.419  -0.035  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.926   1.328   0.212  1.00  0.00           C  
HETATM   21  O7  UNL     1       4.797   0.837  -1.091  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.133  -1.448  -1.365  1.00  0.00           C  
HETATM   23  O8  UNL     1       2.476  -1.828  -2.664  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.304  -2.503  -0.689  1.00  0.00           C  
HETATM   25  O9  UNL     1       1.886  -3.761  -0.892  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.072  -2.472  -1.396  1.00  0.00           C  
HETATM   27  O10 UNL     1       0.218  -2.750  -2.731  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.564  -0.047  -0.230  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.996   1.277  -0.203  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.198   1.795  -1.176  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.626   3.069  -1.051  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.801   3.586  -2.068  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.852   3.841   0.060  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.266   5.091   0.145  1.00  0.00           O  
HETATM   35  S1  UNL     1      -1.938   6.527  -0.426  1.00  0.00           S  
HETATM   36  O13 UNL     1      -1.634   6.677  -1.905  1.00  0.00           O  
HETATM   37  O14 UNL     1      -3.414   6.615  -0.274  1.00  0.00           O  
HETATM   38  O15 UNL     1      -1.205   7.836   0.329  1.00  0.00           O  
HETATM   39  C23 UNL     1      -2.656   3.329   1.045  1.00  0.00           C  
HETATM   40  O16 UNL     1      -2.901   4.087   2.174  1.00  0.00           O  
HETATM   41  C24 UNL     1      -3.204   2.078   0.898  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.645  -0.285   0.530  1.00  0.00           O  
HETATM   43  C25 UNL     1      -5.281  -1.384   0.628  1.00  0.00           C  
HETATM   44  C26 UNL     1      -6.406  -1.549   1.443  1.00  0.00           C  
HETATM   45  C27 UNL     1      -7.066  -2.747   1.509  1.00  0.00           C  
HETATM   46  O18 UNL     1      -8.092  -2.886   2.260  1.00  0.00           O  
HETATM   47  C28 UNL     1      -6.610  -3.794   0.756  1.00  0.00           C  
HETATM   48  C29 UNL     1      -5.489  -3.683  -0.077  1.00  0.00           C  
HETATM   49  O19 UNL     1      -5.082  -4.703  -0.795  1.00  0.00           O  
HETATM   50  C30 UNL     1      -4.849  -2.467  -0.108  1.00  0.00           C  
HETATM   51  H1  UNL     1      -4.375  -6.447  -2.780  1.00  0.00           H  
HETATM   52  H2  UNL     1      -2.935  -5.384  -3.214  1.00  0.00           H  
HETATM   53  H3  UNL     1      -2.932  -6.420  -1.733  1.00  0.00           H  
HETATM   54  H4  UNL     1      -2.524  -3.372  -2.344  1.00  0.00           H  
HETATM   55  H5  UNL     1      -0.789  -1.005  -0.074  1.00  0.00           H  
HETATM   56  H6  UNL     1       2.031   0.589  -1.941  1.00  0.00           H  
HETATM   57  H7  UNL     1       0.907   1.363   0.128  1.00  0.00           H  
HETATM   58  H8  UNL     1       0.906  -0.291   0.705  1.00  0.00           H  
HETATM   59  H9  UNL     1       4.363  -0.505   1.055  1.00  0.00           H  
HETATM   60  H10 UNL     1       4.842   2.806   2.276  1.00  0.00           H  
HETATM   61  H11 UNL     1       4.870   0.948   4.644  1.00  0.00           H  
HETATM   62  H12 UNL     1       4.431   2.685   4.572  1.00  0.00           H  
HETATM   63  H13 UNL     1       6.192   2.115   4.497  1.00  0.00           H  
HETATM   64  H14 UNL     1       7.078   2.186   2.185  1.00  0.00           H  
HETATM   65  H15 UNL     1       7.797   0.103   2.570  1.00  0.00           H  
HETATM   66  H16 UNL     1       6.348  -0.217   0.689  1.00  0.00           H  
HETATM   67  H17 UNL     1       7.353   0.963  -0.916  1.00  0.00           H  
HETATM   68  H18 UNL     1       4.792   2.403   0.292  1.00  0.00           H  
HETATM   69  H19 UNL     1       5.159  -0.102  -1.043  1.00  0.00           H  
HETATM   70  H20 UNL     1       3.090  -1.366  -0.804  1.00  0.00           H  
HETATM   71  H21 UNL     1       3.342  -1.443  -2.882  1.00  0.00           H  
HETATM   72  H22 UNL     1       1.189  -2.268   0.373  1.00  0.00           H  
HETATM   73  H23 UNL     1       1.931  -3.855  -1.898  1.00  0.00           H  
HETATM   74  H24 UNL     1      -0.708  -3.249  -0.912  1.00  0.00           H  
HETATM   75  H25 UNL     1      -0.519  -2.413  -3.284  1.00  0.00           H  
HETATM   76  H26 UNL     1      -1.995   1.279  -2.084  1.00  0.00           H  
HETATM   77  H27 UNL     1      -0.638   3.021  -2.906  1.00  0.00           H  
HETATM   78  H28 UNL     1      -1.405   7.828   1.316  1.00  0.00           H  
HETATM   79  H29 UNL     1      -3.471   3.793   2.939  1.00  0.00           H  
HETATM   80  H30 UNL     1      -3.839   1.673   1.688  1.00  0.00           H  
HETATM   81  H31 UNL     1      -6.762  -0.732   2.026  1.00  0.00           H  
HETATM   82  H32 UNL     1      -7.128  -4.741   0.803  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    3   49
CONECT    3    4   54
CONECT    4    5   50   50
CONECT    5    6   28   28
CONECT    6    7
CONECT    7    8   26   55
CONECT    8    9
CONECT    9   10   22   56
CONECT   10   11   57   58
CONECT   11   12
CONECT   12   13   20   59
CONECT   13   14
CONECT   14   15   16   60
CONECT   15   61   62   63
CONECT   16   17   18   64
CONECT   17   65
CONECT   18   19   20   66
CONECT   19   67
CONECT   20   21   68
CONECT   21   69
CONECT   22   23   24   70
CONECT   23   71
CONECT   24   25   26   72
CONECT   25   73
CONECT   26   27   74
CONECT   27   75
CONECT   28   29   42
CONECT   29   30   30   41
CONECT   30   31   76
CONECT   31   32   33   33
CONECT   32   77
CONECT   33   34   39
CONECT   34   35
CONECT   35   36   36   37   37
CONECT   35   38
CONECT   38   78
CONECT   39   40   41   41
CONECT   40   79
CONECT   41   80
CONECT   42   43
CONECT   43   44   44   50
CONECT   44   45   81
CONECT   45   46   46   47
CONECT   47   48   48   82
CONECT   48   49   50
END

HMDB0124741
     RDKit          3D
(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-...
 82 87  0  0  0  0  0  0  0  0999 V2000
   -3.5677   -5.7722   -2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -4.6525   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -3.4420   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294   -2.3300   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -1.1076   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -0.9891   -1.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -1.1012   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -0.1359   -1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.1188   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.4309    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.5021    0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    0.5418    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    0.8988    2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282    1.7846    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    1.9169    4.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781    1.3294    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    0.3315    2.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    0.8793    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    1.4194   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    1.3278    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.8373   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -1.4475   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.8278   -2.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -2.5027   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -3.7612   -0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -2.4723   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -2.7495   -2.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.0468   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    1.2766   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    1.7950   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    3.0692   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    3.5858   -2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    3.8406    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    5.0914    0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    6.5273   -0.4256 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6344    6.6775   -1.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    6.6153   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    7.8357    0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    3.3291    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    4.0868    2.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    2.0776    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -0.2853    0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -1.3837    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056   -1.5487    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662   -2.7467    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0915   -2.8860    2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104   -3.7941    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -3.6830   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0816   -4.7032   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   -2.4672   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -6.4466   -2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -5.3836   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -6.4197   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -3.3725   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -1.0050   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    0.5886   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    1.3632    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -0.2905    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -0.5053    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    2.8060    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    0.9476    4.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    2.6854    4.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    2.1145    4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    2.1863    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7967    0.1034    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481   -0.2171    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3534    0.9634   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921    2.4025    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -0.1016   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.3657   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.4432   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -2.2684    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -3.8546   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -3.2493   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -2.4127   -3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.2792   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    3.0207   -2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    7.8280    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    3.7931    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    1.6734    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625   -0.7316    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -4.7407    0.8035 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 33 39  1  0
 39 40  1  0
 39 41  2  0
 28 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 49  2  1  0
 50  4  2  0
 26  7  1  0
 41 29  1  0
 50 43  1  0
 20 12  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  7 55  1  0
  9 56  1  0
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 12 59  1  0
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 25 73  1  0
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 32 77  1  0
 38 78  1  0
 40 79  1  0
 41 80  1  0
 44 81  1  0
 47 82  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2,6-Dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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]-7-methyl-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene}oxidanium	HMDB

Chemical Formula

C₃₀H₃₂O₁₉S

Average Molecular Weight

728.63

Monoisotopic Molecular Weight

728.125849984

IUPAC Name

(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(=O)C=C5OC(C)=CC3=C45)C3=CC(O)=C(OS(O)(=O)=O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H32O19S/c1-9-3-13-19-16(44-9)6-12(31)7-17(19)46-26(11-4-14(32)28(15(33)5-11)49-50(40,41)42)27(13)48-30-25(39)23(37)21(35)18(47-30)8-43-29-24(38)22(36)20(34)10(2)45-29/h3-7,10,18,20-25,29-30,32-39H,8H2,1-2H3,(H,40,41,42)

InChI Key

SMBCMMNTVREYKE-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Endogenous (HMDB: HMDB0124741)

Plant

Plant (HMDB: HMDB0124741)

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	0.32	ALOGPS
logP	-3.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	297.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.34 m³·mol⁻¹	ChemAxon
Polarizability	67.69 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	257.22	31661259
DarkChem	[M-H]-	245.758	31661259
DeepCCS	[M-2H]-	284.258	30932474
DeepCCS	[M+Na]+	258.563	30932474
AllCCS	[M+H]+	247.0	32859911
AllCCS	[M+H-H2O]+	246.4	32859911
AllCCS	[M+NH4]+	247.5	32859911
AllCCS	[M+Na]+	247.6	32859911
AllCCS	[M-H]-	245.5	32859911
AllCCS	[M+Na-2H]-	248.6	32859911
AllCCS	[M+HCOO]-	252.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-?????-sulfanylium	CC1OC(OCC2OC(OC3=C(OC4=CC(=O)C=C5OC(C)=CC3=C45)C3=CC(O)=C(OS(O)(=O)=O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O	8273.0	Standard polar	33892256
(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-?????-sulfanylium	CC1OC(OCC2OC(OC3=C(OC4=CC(=O)C=C5OC(C)=CC3=C45)C3=CC(O)=C(OS(O)(=O)=O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O	5244.8	Standard non polar	33892256
(2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0???,????]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-?????-sulfanylium	CC1OC(OCC2OC(OC3=C(OC4=CC(=O)C=C5OC(C)=CC3=C45)C3=CC(O)=C(OS(O)(=O)=O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O	6369.2	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-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-0h90-0000910600-984933fe04384c286b26	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-0fk9-0105921000-c4fc9fbbfd69ab2c3c88	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-0fk9-1846900000-9ee05ad80f0138dee49c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-00or-4421721900-10e09da8c9bd2fe73088	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-014j-4705913200-fd14ab87843c76119b06	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-014r-7418900000-1386c3b97bac36de7e1d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-00c0-0302680900-2ec1bf97fcdb5c67f7a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-0uy1-0202591100-dc0a4e3a854720f9c89f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-01w0-9605302000-8c2766057a19ca0f6392	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-004i-0000014900-56e5a045df5a3c80eaa2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-0cnm-5100059200-ddb8006fcc5b524549f3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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	splash10-05n0-6917502000-c0deb985d1bbce3b52e3	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134159946

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-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-λ⁶-sulfanylium (HMDB0124741)

MOL for HMDB0124741 ((2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 HMDB0124741 ((2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 HMDB0124741 ((2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 HMDB0124741 ((2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 HMDB0124741 ((2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 HMDB0124741 ((2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 HMDB0124741 ((2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 HMDB0124741 ((2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 HMDB0124741 ((2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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 HMDB0124741 ((2,6-dihydroxy-4-{7-methyl-11-oxo-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-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

GC-MS Spectra

MS/MS Spectra

NMR Spectra