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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:02 UTC

Update Date

2022-03-07 02:53:01 UTC

HMDB ID

HMDB0031555

Secondary Accession Numbers

HMDB31555

Metabolite Identification

Common Name

Maesopsin 6-glucoside

Description

Maesopsin 6-glucoside belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton. Based on a literature review very few articles have been published on Maesopsin 6-glucoside.

Structure

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

  Mrv0541 05061306002D          

 32 35  0  0  0  0            999 V2000
   -1.3570    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    1.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  8  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 20  1  0  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0031555
     RDKit          3D
Maesopsin 6-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    3.8895   -0.3050    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -0.3370    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -0.2632    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -0.2438    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.2993    2.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -0.1700    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.1131    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.0453   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    0.0243   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -1.0982    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -1.0217   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375   -2.3165   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -2.7227    0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.0384    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -0.4333    1.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482    1.3702    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498    2.1140   -0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    1.2991    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    1.4926    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.1358   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.2099   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -0.2447   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.4518   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.7458   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.5908   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    0.5868   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -0.2069   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133   -0.2090   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417    0.5671    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    0.5866    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224    1.3517    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    1.3424    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.2833    3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -0.1526    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    0.0756   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -0.6860   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -3.1058   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296   -2.1811   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933   -3.5861    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782    0.1160   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1223   -0.3361    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063    1.9033    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387    3.0706   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    2.1341   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4291    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.0943   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -2.3525   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.4560   -2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    1.5835   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -0.8444   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372   -0.8119   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670   -0.0508    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    1.9580    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.9676    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 23  2  1  0
 32 26  1  0
 21  3  1  0
 18  9  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

  Mrv0541 05061306002D          

 32 35  0  0  0  0            999 V2000
   -1.3570    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    1.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  8  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 20  1  0  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031555

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(OC(O)(CC4=CC=C(O)C=C4)C3=O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-11-5-12(24)15-13(6-11)32-21(29,19(15)28)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2

> <INCHI_KEY>
MWYRZWOULAZZHR-UHFFFAOYSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.3928

> <EXACT_MASS>
450.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.13068564144906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.5046813533333333

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.404349913355073

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21800144261448

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
105.2177

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031555
     RDKit          3D
Maesopsin 6-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    3.8895   -0.3050    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -0.3370    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -0.2632    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -0.2438    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.2993    2.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -0.1700    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.1131    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.0453   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    0.0243   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -1.0982    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -1.0217   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375   -2.3165   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -2.7227    0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.0384    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -0.4333    1.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482    1.3702    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498    2.1140   -0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    1.2991    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    1.4926    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.1358   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.2099   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -0.2447   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.4518   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.7458   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.5908   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    0.5868   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -0.2069   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133   -0.2090   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417    0.5671    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    0.5866    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224    1.3517    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    1.3424    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.2833    3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -0.1526    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    0.0756   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -0.6860   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -3.1058   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296   -2.1811   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933   -3.5861    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782    0.1160   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1223   -0.3361    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063    1.9033    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387    3.0706   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    2.1341   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4291    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.0943   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -2.3525   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.4560   -2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    1.5835   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -0.8444   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372   -0.8119   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670   -0.0508    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    1.9580    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.9676    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 23  2  1  0
 32 26  1  0
 21  3  1  0
 18  9  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.533   4.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.709   1.891   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.998   3.952   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.174   1.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.076   3.873   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.259  -0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.389   3.397   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.318   2.446   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.592  -1.007   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.783   1.970   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.926   1.303   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.926   4.383   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.076   1.812   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.925   2.073   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   12                                                       
CONECT    6   11   13                                                       
CONECT    7    9   21                                                       
CONECT    8   14   22                                                       
CONECT    9    1    2    7                                                  
CONECT   10    3    4   23                                                  
CONECT   11    5    6   30                                                  
CONECT   12    5   15   24                                                  
CONECT   13    6   15   32                                                  
CONECT   14    8   16   31                                                  
CONECT   15   12   13   19                                                  
CONECT   16   14   17   25                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   20   27                                                  
CONECT   19   15   21   28                                                  
CONECT   20   18   30   31                                                  
CONECT   21    7   19   29   32                                             
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   12                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   21                                                            
CONECT   30   11   20                                                       
CONECT   31   14   20                                                       
CONECT   32   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0031555
HETATM    1  O1  UNL     1       3.890  -0.305   1.442  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.141  -0.337   0.448  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.678  -0.263   0.505  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.818  -0.244   1.616  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.350  -0.299   2.902  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.532  -0.170   1.389  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.086  -0.113   0.101  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.358  -0.045  -0.053  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.639   0.024  -0.249  1.00  0.00           C  
HETATM   10  O4  UNL     1      -4.408  -1.098   0.160  1.00  0.00           O  
HETATM   11  C7  UNL     1      -5.589  -1.022  -0.569  1.00  0.00           C  
HETATM   12  C8  UNL     1      -6.338  -2.317  -0.608  1.00  0.00           C  
HETATM   13  O5  UNL     1      -6.674  -2.723   0.663  1.00  0.00           O  
HETATM   14  C9  UNL     1      -6.441   0.038   0.071  1.00  0.00           C  
HETATM   15  O6  UNL     1      -6.834  -0.433   1.325  1.00  0.00           O  
HETATM   16  C10 UNL     1      -5.748   1.370   0.155  1.00  0.00           C  
HETATM   17  O7  UNL     1      -6.150   2.114  -0.961  1.00  0.00           O  
HETATM   18  C11 UNL     1      -4.278   1.299   0.288  1.00  0.00           C  
HETATM   19  O8  UNL     1      -3.941   1.493   1.641  1.00  0.00           O  
HETATM   20  C12 UNL     1      -0.175  -0.136  -0.969  1.00  0.00           C  
HETATM   21  C13 UNL     1       1.192  -0.210  -0.775  1.00  0.00           C  
HETATM   22  O9  UNL     1       2.256  -0.245  -1.664  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.478  -0.452  -0.987  1.00  0.00           C  
HETATM   24  O10 UNL     1       3.962  -1.746  -1.181  1.00  0.00           O  
HETATM   25  C15 UNL     1       4.438   0.591  -1.471  1.00  0.00           C  
HETATM   26  C16 UNL     1       5.746   0.587  -0.785  1.00  0.00           C  
HETATM   27  C17 UNL     1       6.770  -0.207  -1.273  1.00  0.00           C  
HETATM   28  C18 UNL     1       8.013  -0.209  -0.630  1.00  0.00           C  
HETATM   29  C19 UNL     1       8.242   0.567   0.488  1.00  0.00           C  
HETATM   30  O11 UNL     1       9.462   0.587   1.147  1.00  0.00           O  
HETATM   31  C20 UNL     1       7.222   1.352   0.968  1.00  0.00           C  
HETATM   32  C21 UNL     1       6.020   1.342   0.330  1.00  0.00           C  
HETATM   33  H1  UNL     1       0.712  -0.283   3.673  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.216  -0.153   2.208  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.868   0.076  -1.370  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.350  -0.686  -1.620  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.711  -3.106  -1.071  1.00  0.00           H  
HETATM   38  H6  UNL     1      -7.230  -2.181  -1.247  1.00  0.00           H  
HETATM   39  H7  UNL     1      -6.293  -3.586   0.918  1.00  0.00           H  
HETATM   40  H8  UNL     1      -7.378   0.116  -0.530  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.122  -0.336   1.997  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.206   1.903   1.041  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.139   3.071  -0.699  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.799   2.134  -0.263  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.853   2.429   1.878  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.557  -0.094  -1.958  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.240  -2.353  -0.861  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.536   0.456  -2.572  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.919   1.584  -1.345  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.681  -0.844  -2.140  1.00  0.00           H  
HETATM   51  H19 UNL     1       8.837  -0.812  -0.978  1.00  0.00           H  
HETATM   52  H20 UNL     1       9.667  -0.051   1.900  1.00  0.00           H  
HETATM   53  H21 UNL     1       7.412   1.958   1.847  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.232   1.968   0.721  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4    4   21
CONECT    4    5    6
CONECT    5   33
CONECT    6    7    7   34
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   35
CONECT   10   11
CONECT   11   12   14   36
CONECT   12   13   37   38
CONECT   13   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   18   42
CONECT   17   43
CONECT   18   19   44
CONECT   19   45
CONECT   20   21   21   46
CONECT   21   22
CONECT   22   23
CONECT   23   24   25
CONECT   24   47
CONECT   25   26   48   49
CONECT   26   27   27   32
CONECT   27   28   50
CONECT   28   29   29   51
CONECT   29   30   31
CONECT   30   52
CONECT   31   32   32   53
CONECT   32   54
END

HMDB0031555
     RDKit          3D
Maesopsin 6-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    3.8895   -0.3050    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -0.3370    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -0.2632    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -0.2438    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.2993    2.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -0.1700    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.1131    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.0453   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    0.0243   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -1.0982    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -1.0217   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375   -2.3165   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -2.7227    0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    0.0384    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -0.4333    1.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482    1.3702    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498    2.1140   -0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    1.2991    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    1.4926    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.1358   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.2099   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -0.2447   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.4518   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.7458   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.5908   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    0.5868   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -0.2069   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133   -0.2090   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417    0.5671    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    0.5866    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224    1.3517    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    1.3424    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.2833    3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -0.1526    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    0.0756   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -0.6860   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -3.1058   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296   -2.1811   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2933   -3.5861    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782    0.1160   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1223   -0.3361    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063    1.9033    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387    3.0706   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    2.1341   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4291    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.0943   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -2.3525   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.4560   -2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    1.5835   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -0.8444   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372   -0.8119   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670   -0.0508    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    1.9580    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.9676    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 23  2  1  0
 32 26  1  0
 21  3  1  0
 18  9  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₁

Average Molecular Weight

450.3928

Monoisotopic Molecular Weight

450.116211546

IUPAC Name

2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one

Traditional Name

2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-3-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=C3C(OC(O)(CC4=CC=C(O)C=C4)C3=O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-11-5-12(24)15-13(6-11)32-21(29,19(15)28)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2

InChI Key

MWYRZWOULAZZHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Aurone O-glycosides

Alternative Parents

Substituents

Aurone-6-o-glycoside
Auronol
Aurone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Coumaran
Benzofuran
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Acyloin
Oxane
Monosaccharide
Vinylogous acid
Ketone
Secondary alcohol
Hemiacetal
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031555)
Cytoplasm (HMDB: HMDB0031555)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031555)

Source

Endogenous

Endogenous (HMDB: HMDB0031555)

Plant

Plant (HMDB: HMDB0031555)

Exogenous

Food

Food (HMDB: HMDB0031555)

Tea

Exogenous (HMDB: HMDB0031555)

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
Water Solubility	1.59 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	0.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.22 m³·mol⁻¹	ChemAxon
Polarizability	43.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	204.621	31661259
DarkChem	[M-H]-	200.317	31661259
DeepCCS	[M+H]+	200.188	30932474
DeepCCS	[M-H]-	197.794	30932474
DeepCCS	[M-2H]-	230.938	30932474
DeepCCS	[M+Na]+	206.442	30932474
AllCCS	[M+H]+	203.9	32859911
AllCCS	[M+H-H2O]+	201.6	32859911
AllCCS	[M+NH4]+	206.0	32859911
AllCCS	[M+Na]+	206.6	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	200.4	32859911
AllCCS	[M+HCOO]-	201.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Maesopsin 6-glucoside	OCC1OC(OC2=CC(O)=C3C(OC(O)(CC4=CC=C(O)C=C4)C3=O)=C2)C(O)C(O)C1O	4169.8	Standard polar	33892256
Maesopsin 6-glucoside	OCC1OC(OC2=CC(O)=C3C(OC(O)(CC4=CC=C(O)C=C4)C3=O)=C2)C(O)C(O)C1O	4047.5	Standard non polar	33892256
Maesopsin 6-glucoside	OCC1OC(OC2=CC(O)=C3C(OC(O)(CC4=CC=C(O)C=C4)C3=O)=C2)C(O)C(O)C1O	4137.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Maesopsin 6-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	3975.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	4043.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1(CC2=CC=C(O)C=C2)OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O	4025.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	3964.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	3964.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C1O	3956.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C1O	3954.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3954.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C)O2	3989.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3956.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	3906.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O)C1O	3890.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C1O	3870.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)OC(CO)C(O)C1O	3896.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	3858.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	3840.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3852.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3868.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O)C(O)C1O	3897.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	3878.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3861.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	3853.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3886.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3850.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3873.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	3948.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	3925.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	3954.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3862.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3791.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3762.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3770.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3819.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3848.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3804.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	3842.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	3861.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C)O2	3872.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3848.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3834.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	3858.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #21	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C)O2	3843.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3815.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C)O2	3876.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3850.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3885.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	3788.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	3768.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3800.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #29	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O[Si](C)(C)C)C1O	3818.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3867.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #30	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O)C1O[Si](C)(C)C	3809.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #31	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	3826.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	3772.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3782.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3799.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3818.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3816.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3852.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)OC3=C2)C(O)C(O)C1O	3777.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3828.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3782.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3813.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3752.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3781.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3730.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3699.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3713.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3761.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3790.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3749.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3730.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3752.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3716.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3802.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3797.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #21	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	3780.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #22	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C)O2	3771.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3748.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #24	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C)O2	3782.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3768.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3767.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #27	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C)O2	3782.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3764.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3752.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3762.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3773.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	3703.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3723.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3721.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #34	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3752.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3734.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3789.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3762.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3737.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3747.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3789.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3805.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3708.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3755.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3679.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3701.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3668.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3729.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3709.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C)O2	3713.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3694.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3671.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3692.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3690.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3682.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3646.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3687.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3727.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3747.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3718.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3707.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3721.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3696.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3662.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3672.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3651.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3684.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C)C=C4)O3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3673.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3638.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3630.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	4190.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	4274.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1(CC2=CC=C(O)C=C2)OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O	4258.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	4193.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	4199.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C1O	4204.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4194.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4380.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C(C)(C)C)O2	4450.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4414.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C(C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	4384.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)C(O)C1O	4345.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)C1O	4339.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)OC(CO)C(O)C1O	4352.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	4319.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4300.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4301.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4299.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)C(O)C(O)C1O	4347.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4306.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4291.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	4311.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4304.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4290.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4281.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	4387.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	4371.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	4386.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4510.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4442.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4448.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4431.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4427.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4442.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4411.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	4478.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	4486.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C(C)(C)C)O2	4523.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4534.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4514.8	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(O)(CC1=CC=C(O)C=C1)O2	4494.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C(C)(C)C)O2	4510.2	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4518.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(CC1=CC=C(O)C=C1)(O[Si](C)(C)C(C)(C)C)O2	4518.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4519.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C(C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4588.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C(C)(C)C)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	4485.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C(C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4476.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O[Si](C)(C)C(C)(C)C)OC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4480.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4442.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4482.3	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4433.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4453.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4435.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4443.7	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2(O)OC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4452.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(O)(CC4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4424.0	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4476.5	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C(=O)C(O)(CC4=CC=C(O)C=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4471.6	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)C(O)C(O)C1O	4479.9	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4454.1	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4438.4	Semi standard non polar	33892256
Maesopsin 6-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(CC4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4437.1	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 - Maesopsin 6-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-3901200000-7afe974970786215ab3e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maesopsin 6-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-0zfr-5920106000-06d4f9dec3c0ddae48eb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maesopsin 6-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maesopsin 6-glucoside GC-MS (TBDMS_3_31) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maesopsin 6-glucoside GC-MS ("Maesopsin 6-glucoside,3TBDMS,#31" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Maesopsin 6-glucoside 10V, Positive-QTOF	splash10-0k9i-0490400000-0e5094c767c7d66514ea	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 20V, Positive-QTOF	splash10-0a4r-0980000000-1596bf01485409157547	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 40V, Positive-QTOF	splash10-0a4i-2930000000-177b72a09e6636e9da59	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 10V, Negative-QTOF	splash10-000b-1390600000-39971956e27015c2d867	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 20V, Negative-QTOF	splash10-000i-1390100000-b2d91209cb9007a8b003	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 40V, Negative-QTOF	splash10-00kr-3960000000-5a41422493afc0738f44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 10V, Positive-QTOF	splash10-0uk9-0081900000-71f2ed91ad7e1e1487c7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 20V, Positive-QTOF	splash10-03di-0329100000-f9baac86803a4fe38653	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 40V, Positive-QTOF	splash10-0a4r-9833000000-822e28fd36f3d40233c3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 10V, Negative-QTOF	splash10-0002-0350900000-3c7f08719de3944b0964	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 20V, Negative-QTOF	splash10-002r-3961100000-52ca093dc81a88c42f3a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maesopsin 6-glucoside 40V, Negative-QTOF	splash10-003r-1940000000-99abf2227c20a29d9995	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008167

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

74819327

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

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

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

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

Reactions

Maesopsin 6-glucoside → 6-{4-[(2,4-dihydroxy-3-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Maesopsin 6-glucoside → 3,4,5-trihydroxy-6-({2-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl}oxy)oxane-2-carboxylic acid	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Maesopsin 6-glucoside → {4-[(2,4-dihydroxy-3-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid	details

Showing metabocard for Maesopsin 6-glucoside (HMDB0031555)

MOL for HMDB0031555 (Maesopsin 6-glucoside)

3D MOL for HMDB0031555 (Maesopsin 6-glucoside)

3D SDF for HMDB0031555 (Maesopsin 6-glucoside)

3D-SDF for HMDB0031555 (Maesopsin 6-glucoside)

PDB for HMDB0031555 (Maesopsin 6-glucoside)

3D PDB for HMDB0031555 (Maesopsin 6-glucoside)

SMILES for HMDB0031555 (Maesopsin 6-glucoside)

INCHI for HMDB0031555 (Maesopsin 6-glucoside)

Structure for HMDB0031555 (Maesopsin 6-glucoside)

3D Structure for HMDB0031555 (Maesopsin 6-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions