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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:03:54 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041383

Secondary Accession Numbers

HMDB41383

Metabolite Identification

Common Name

Isorhamnetin 3-beta-laminaribioside

Description

Isorhamnetin 3-beta-laminaribioside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isorhamnetin 3-beta-laminaribioside has been detected, but not quantified in, green vegetables and root vegetables. This could make isorhamnetin 3-beta-laminaribioside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isorhamnetin 3-beta-laminaribioside.

Structure

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


  Mrv0541 05061312382D          

 45 49  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
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  9  4  2  0  0  0  0
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 44 25  1  0  0  0  0
 44 27  1  0  0  0  0
 45 26  1  0  0  0  0
 45 28  1  0  0  0  0
M  END

HMDB0041383
     RDKit          3D
Isorhamnetin 3-beta-laminaribioside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -7.2482   -1.2228   -3.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2759   -2.2124   -3.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  1  0
M  END


  Mrv0541 05061312382D          

 45 49  0  0  0  0            999 V2000
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24  9  1  0  0  0  0
 25 19  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  2  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40  1  1  0  0  0  0
 40 13  1  0  0  0  0
 41 14  1  0  0  0  0
 41 24  1  0  0  0  0
 42 15  1  0  0  0  0
 42 27  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
 44 25  1  0  0  0  0
 44 27  1  0  0  0  0
 45 26  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041383

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(20(36)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)25(19(35)16(8-30)43-28)44-27-22(38)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,25,27-35,37-39H,7-8H2,1H3

> <INCHI_KEY>
SMDOOINVMJSDPS-UHFFFAOYSA-N

> <FORMULA>
C28H32O17

> <MOLECULAR_WEIGHT>
640.5435

> <EXACT_MASS>
640.163949598

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
61.152112704484495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-1.7697768856666665

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762784913945934

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436132171166443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575275096

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
146.1711

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041383
     RDKit          3D
Isorhamnetin 3-beta-laminaribioside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -7.2482   -1.2228   -3.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2759   -2.2124   -3.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -2.2176   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   -1.2287   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -1.2618   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   -0.1526    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357    0.7337    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    1.7578    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024    2.6378    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350    3.7390    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115    4.6157    2.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    4.0190    2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    3.1614    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    3.4225    3.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    2.0589    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    1.1821    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    1.4274    2.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    0.0656    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -0.7054    0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.6224    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.6317    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    1.0473   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    2.2521   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    2.6435   -2.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -0.0896   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.5586   -2.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -1.1922   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -0.8111   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -1.6445   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.1559    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.1444    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496   -1.7667    3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437   -0.7695    4.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -0.3792    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145    0.6383    2.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.1310   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    1.3227   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402   -0.9709   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -1.9598   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.6523    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -2.9294   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934   -2.3806   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -3.4012   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -3.3488   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -4.3668   -3.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930   -0.8478   -4.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2929   -1.6059   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0846   -0.3251   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230   -0.3472   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729    2.4163    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3543    4.4944    2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    4.8970    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    4.2038    4.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.4734   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.3055   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    3.1406   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.0574   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    3.2228   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.3034   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -1.3015   -3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -2.0660   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -2.4862   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.4556    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -2.4815    3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -2.2369    3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    0.0378    4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106   -1.0849    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    1.4964    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680    0.3637   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932    1.7667   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -0.6980   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796   -1.4860   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.6943    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -3.5760    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -2.5187   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -4.2824   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996   -4.2876   -4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 18 19  1  0
 19 20  1  0
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 23 24  1  0
 22 25  1  0
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 25 27  1  0
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 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
  5 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44  3  1  0
 18  6  2  0
 40 20  1  0
 15  8  1  0
 38 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
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 20 54  1  0
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 29 62  1  0
 31 63  1  0
 32 64  1  0
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 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2    3    9                                                       
CONECT    3    2   11                                                       
CONECT    4    9   13                                                       
CONECT    5   10   12                                                       
CONECT    6   10   14                                                       
CONECT    7   15   29                                                       
CONECT    8   16   30                                                       
CONECT    9    2    4   24                                                  
CONECT   10    5    6   31                                                  
CONECT   11    3   13   32                                                  
CONECT   12    5   17   33                                                  
CONECT   13    4   11   40                                                  
CONECT   14    6   17   41                                                  
CONECT   15    7   18   42                                                  
CONECT   16    8   19   43                                                  
CONECT   17   12   14   20                                                  
CONECT   18   15   21   34                                                  
CONECT   19   16   25   35                                                  
CONECT   20   17   26   36                                                  
CONECT   21   18   22   37                                                  
CONECT   22   21   27   38                                                  
CONECT   23   25   28   39                                                  
CONECT   24    9   26   41                                                  
CONECT   25   19   23   44                                                  
CONECT   26   20   24   45                                                  
CONECT   27   22   42   44                                                  
CONECT   28   23   43   45                                                  
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40    1   13                                                       
CONECT   41   14   24                                                       
CONECT   42   15   27                                                       
CONECT   43   16   28                                                       
CONECT   44   25   27                                                       
CONECT   45   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0041383
HETATM    1  C1  UNL     1      -7.248  -1.223  -3.357  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.276  -2.212  -3.246  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.182  -2.218  -2.403  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.871  -1.229  -1.514  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.776  -1.262  -0.683  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.546  -0.153   0.245  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.536   0.734   0.406  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.519   1.758   1.163  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.602   2.638   1.274  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.535   3.739   2.114  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.611   4.616   2.224  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.418   4.019   2.870  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.348   3.161   2.770  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.218   3.423   3.520  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.402   2.059   1.935  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.349   1.182   1.810  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.322   1.427   2.496  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.416   0.066   0.958  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.316  -0.705   0.924  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.214  -0.622   0.076  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.453   0.632   0.265  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.913   1.047  -0.998  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.800   2.252  -0.936  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.256   2.643  -2.187  1.00  0.00           O  
HETATM   25  C17 UNL     1       1.589  -0.090  -1.720  1.00  0.00           C  
HETATM   26  O9  UNL     1       0.827  -0.559  -2.788  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.993  -1.192  -0.761  1.00  0.00           C  
HETATM   28  O10 UNL     1       3.096  -0.811  -0.010  1.00  0.00           O  
HETATM   29  C19 UNL     1       4.192  -1.645  -0.167  1.00  0.00           C  
HETATM   30  O11 UNL     1       4.643  -2.156   1.045  1.00  0.00           O  
HETATM   31  C20 UNL     1       5.111  -1.144   1.880  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.550  -1.767   3.186  1.00  0.00           C  
HETATM   33  O12 UNL     1       6.044  -0.770   4.066  1.00  0.00           O  
HETATM   34  C22 UNL     1       6.247  -0.379   1.289  1.00  0.00           C  
HETATM   35  O13 UNL     1       6.615   0.638   2.147  1.00  0.00           O  
HETATM   36  C23 UNL     1       5.951   0.131  -0.105  1.00  0.00           C  
HETATM   37  O14 UNL     1       5.267   1.323  -0.104  1.00  0.00           O  
HETATM   38  C24 UNL     1       5.340  -0.971  -0.897  1.00  0.00           C  
HETATM   39  O15 UNL     1       6.334  -1.960  -1.058  1.00  0.00           O  
HETATM   40  C25 UNL     1       0.815  -1.652   0.110  1.00  0.00           C  
HETATM   41  O16 UNL     1       0.460  -2.929  -0.315  1.00  0.00           O  
HETATM   42  C26 UNL     1      -2.993  -2.381  -0.802  1.00  0.00           C  
HETATM   43  C27 UNL     1      -3.270  -3.401  -1.688  1.00  0.00           C  
HETATM   44  C28 UNL     1      -4.361  -3.349  -2.506  1.00  0.00           C  
HETATM   45  O17 UNL     1      -4.674  -4.367  -3.419  1.00  0.00           O  
HETATM   46  H1  UNL     1      -7.193  -0.848  -4.424  1.00  0.00           H  
HETATM   47  H2  UNL     1      -8.293  -1.606  -3.272  1.00  0.00           H  
HETATM   48  H3  UNL     1      -7.085  -0.325  -2.744  1.00  0.00           H  
HETATM   49  H4  UNL     1      -5.523  -0.347  -1.445  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.473   2.416   0.674  1.00  0.00           H  
HETATM   51  H6  UNL     1      -7.354   4.494   2.907  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.388   4.897   3.527  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.107   4.204   4.149  1.00  0.00           H  
HETATM   54  H9  UNL     1      -0.629  -0.473  -0.955  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.011   1.305  -1.585  1.00  0.00           H  
HETATM   56  H11 UNL     1       1.274   3.141  -0.496  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.645   2.057  -0.254  1.00  0.00           H  
HETATM   58  H13 UNL     1       3.076   3.223  -2.132  1.00  0.00           H  
HETATM   59  H14 UNL     1       2.525   0.303  -2.160  1.00  0.00           H  
HETATM   60  H15 UNL     1       1.309  -1.301  -3.228  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.288  -2.066  -1.371  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.896  -2.486  -0.817  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.252  -0.456   2.130  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.389  -2.481   3.084  1.00  0.00           H  
HETATM   65  H20 UNL     1       4.684  -2.237   3.742  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.464   0.038   4.054  1.00  0.00           H  
HETATM   67  H22 UNL     1       7.111  -1.085   1.204  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.383   1.496   1.691  1.00  0.00           H  
HETATM   69  H24 UNL     1       6.968   0.364  -0.542  1.00  0.00           H  
HETATM   70  H25 UNL     1       5.393   1.767  -0.979  1.00  0.00           H  
HETATM   71  H26 UNL     1       5.017  -0.698  -1.921  1.00  0.00           H  
HETATM   72  H27 UNL     1       7.080  -1.486  -1.520  1.00  0.00           H  
HETATM   73  H28 UNL     1       1.237  -1.694   1.153  1.00  0.00           H  
HETATM   74  H29 UNL     1       0.819  -3.576   0.358  1.00  0.00           H  
HETATM   75  H30 UNL     1      -2.149  -2.519  -0.172  1.00  0.00           H  
HETATM   76  H31 UNL     1      -2.618  -4.282  -1.761  1.00  0.00           H  
HETATM   77  H32 UNL     1      -5.500  -4.288  -4.006  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6   42   42
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   13   52
CONECT   13   14   15   15
CONECT   14   53
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   40   54
CONECT   21   22
CONECT   22   23   25   55
CONECT   23   24   56   57
CONECT   24   58
CONECT   25   26   27   59
CONECT   26   60
CONECT   27   28   40   61
CONECT   28   29
CONECT   29   30   38   62
CONECT   30   31
CONECT   31   32   34   63
CONECT   32   33   64   65
CONECT   33   66
CONECT   34   35   36   67
CONECT   35   68
CONECT   36   37   38   69
CONECT   37   70
CONECT   38   39   71
CONECT   39   72
CONECT   40   41   73
CONECT   41   74
CONECT   42   43   75
CONECT   43   44   44   76
CONECT   44   45
CONECT   45   77
END

HMDB0041383
     RDKit          3D
Isorhamnetin 3-beta-laminaribioside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -7.2482   -1.2228   -3.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2759   -2.2124   -3.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -2.2176   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   -1.2287   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -1.2618   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   -0.1526    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357    0.7337    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    1.7578    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024    2.6378    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350    3.7390    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115    4.6157    2.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    4.0190    2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    3.1614    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    3.4225    3.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    2.0589    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    1.1821    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    1.4274    2.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    0.0656    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -0.7054    0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.6224    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.6317    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    1.0473   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    2.2521   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    2.6435   -2.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -0.0896   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.5586   -2.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -1.1922   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -0.8111   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -1.6445   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.1559    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.1444    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496   -1.7667    3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437   -0.7695    4.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -0.3792    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145    0.6383    2.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.1310   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    1.3227   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402   -0.9709   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -1.9598   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.6523    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -2.9294   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934   -2.3806   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -3.4012   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -3.3488   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -4.3668   -3.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930   -0.8478   -4.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2929   -1.6059   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0846   -0.3251   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230   -0.3472   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729    2.4163    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3543    4.4944    2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    4.8970    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    4.2038    4.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.4734   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.3055   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    3.1406   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.0574   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    3.2228   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.3034   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -1.3015   -3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -2.0660   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -2.4862   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.4556    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -2.4815    3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -2.2369    3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    0.0378    4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106   -1.0849    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    1.4964    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680    0.3637   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932    1.7667   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -0.6980   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796   -1.4860   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.6943    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -3.5760    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -2.5187   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -4.2824   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996   -4.2876   -4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
  5 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44  3  1  0
 18  6  2  0
 40 20  1  0
 15  8  1  0
 38 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isorhamnetin 3-b-laminaribioside	Generator
Isorhamnetin 3-β-laminaribioside	Generator
Isorhamnetin 3-laminaribioside	HMDB

Chemical Formula

C₂₈H₃₂O₁₇

Average Molecular Weight

640.5435

Monoisotopic Molecular Weight

640.163949598

IUPAC Name

3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

171828-59-4

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(20(36)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)25(19(35)16(8-30)43-28)44-27-22(38)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,25,27-35,37-39H,7-8H2,1H3

InChI Key

SMDOOINVMJSDPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041383)
Cytoplasm (HMDB: HMDB0041383)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041383)

Source

Exogenous

Exogenous (HMDB: HMDB0041383)

Food

Food (HMDB: HMDB0041383)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0041383)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041383)

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	4.87 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-1.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.17 m³·mol⁻¹	ChemAxon
Polarizability	61.15 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	236.908	30932474
DeepCCS	[M-H]-	234.513	30932474
DeepCCS	[M-2H]-	267.676	30932474
DeepCCS	[M+Na]+	242.821	30932474
AllCCS	[M+H]+	236.8	32859911
AllCCS	[M+H-H2O]+	235.7	32859911
AllCCS	[M+NH4]+	237.8	32859911
AllCCS	[M+Na]+	238.0	32859911
AllCCS	[M-H]-	233.7	32859911
AllCCS	[M+Na-2H]-	236.2	32859911
AllCCS	[M+HCOO]-	239.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.73 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2686 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.12 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	242.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1763.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	325.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	374.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	816.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	672.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	286.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1248.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	448.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	421.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	330.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-beta-laminaribioside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5806.7	Standard polar	33892256
Isorhamnetin 3-beta-laminaribioside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5298.7	Standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5827.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-beta-laminaribioside,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5735.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5760.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5704.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5725.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5703.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5719.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5700.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5706.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5744.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5726.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5579.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5544.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5522.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5560.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5529.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5524.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5501.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5525.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5568.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5570.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5548.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5561.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5535.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5551.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5527.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5552.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5589.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5533.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5509.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5530.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5503.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5526.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5558.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5555.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5547.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5523.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5538.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5531.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5571.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5514.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #37	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5483.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #38	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5544.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #39	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5546.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5589.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #40	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5542.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #41	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5512.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #42	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5573.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #43	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5585.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #44	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5562.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #45	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5524.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5546.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5564.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5535.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5563.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5606.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5376.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5400.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #100	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5360.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #101	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5340.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #102	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5371.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #103	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5363.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #104	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5417.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #105	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5317.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #106	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5313.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #107	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5371.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #108	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5363.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #109	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5373.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5335.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #110	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5366.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #111	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5285.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #112	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5374.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #113	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5380.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #114	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5316.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #115	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5327.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #116	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5372.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #117	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5323.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #118	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5408.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #119	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5353.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5377.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #120	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5377.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5323.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5363.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5416.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5416.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5361.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5382.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5341.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5388.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5372.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5431.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5388.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5421.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5379.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5408.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5453.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5373.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5338.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5364.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5443.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5402.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5379.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5377.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5436.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5384.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5396.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5424.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #37	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5315.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #38	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5388.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #39	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5341.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5380.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #40	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5368.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #41	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5324.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #42	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5361.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #43	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5400.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #44	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5354.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #45	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5303.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #46	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5324.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #47	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5275.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #48	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5311.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #49	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5364.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5424.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #50	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5375.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #51	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5380.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #52	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5349.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #53	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5367.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #54	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5456.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #55	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5348.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #56	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5312.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #57	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5334.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #58	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5385.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #59	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5335.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5378.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #60	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5330.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #61	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5393.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #62	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5336.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #63	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5361.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #64	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5382.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #65	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5360.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #66	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5370.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #67	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5405.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #68	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5365.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #69	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5395.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5414.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #70	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5426.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #71	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5327.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #72	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5359.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #73	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5311.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #74	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5339.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #75	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5382.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #76	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5361.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #77	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5330.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #78	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5346.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #79	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5371.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5458.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #80	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5358.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #81	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5354.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #82	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5397.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #83	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5356.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #84	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5367.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #85	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5389.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #86	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5298.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #87	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5360.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #88	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5323.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #89	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5355.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5350.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #90	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5381.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #91	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5315.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #92	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5271.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #93	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5304.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #94	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5339.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #95	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5323.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #96	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5330.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #97	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5372.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #98	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5315.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,3TMS,isomer #99	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5343.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5913.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5931.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5903.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5948.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5896.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5941.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5923.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5918.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5965.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,1TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5901.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5944.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5915.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5891.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5923.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5886.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5886.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5854.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5858.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5931.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5936.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5912.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5917.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5893.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5910.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5875.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #23	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5881.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #24	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5940.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5897.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5870.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5871.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5861.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5856.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5918.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5905.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5911.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5888.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5869.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5865.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5921.4	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5880.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #37	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5855.2	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #38	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5866.8	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #39	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5882.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5939.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #40	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5876.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #41	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5853.3	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #42	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5893.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #43	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5947.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #44	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5922.7	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #45	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5913.0	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5897.5	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5915.1	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5879.9	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5887.6	Semi standard non polar	33892256
Isorhamnetin 3-beta-laminaribioside,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5953.5	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 - Isorhamnetin 3-beta-laminaribioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7653259000-5a9fd801c7f8d92f5766	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-beta-laminaribioside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	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 - Isorhamnetin 3-beta-laminaribioside 10V, Positive-QTOF	splash10-01b9-0129707000-2e68793536e9d230a08e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 20V, Positive-QTOF	splash10-014i-0249501000-32246d3c62c415a5f98b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 40V, Positive-QTOF	splash10-02t9-0938100000-3c2b682edc4f359c7ba7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 10V, Negative-QTOF	splash10-00n0-0326419000-8fd9434068c8df9cf276	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 20V, Negative-QTOF	splash10-016r-1539413000-7992b3b0e42005dadea7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 40V, Negative-QTOF	splash10-016r-2945100000-8c57d5408dec4d7c7c15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 10V, Negative-QTOF	splash10-000i-0000009000-f51605a29511937e6ea1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 20V, Negative-QTOF	splash10-000i-0005009000-e234745c829722ae7200	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 40V, Negative-QTOF	splash10-03di-0019001000-7a93fc18fc1b40213765	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 10V, Positive-QTOF	splash10-014i-0009002000-b72ebb08e53d66b34d35	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 20V, Positive-QTOF	splash10-014o-0009009000-2ca84d66fb96b95ea486	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-beta-laminaribioside 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021315

KNApSAcK ID

C00005545

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

74977617

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.. .

Showing metabocard for Isorhamnetin 3-beta-laminaribioside (HMDB0041383)

MOL for HMDB0041383 (Isorhamnetin 3-beta-laminaribioside)

3D MOL for HMDB0041383 (Isorhamnetin 3-beta-laminaribioside)

3D SDF for HMDB0041383 (Isorhamnetin 3-beta-laminaribioside)

3D-SDF for HMDB0041383 (Isorhamnetin 3-beta-laminaribioside)

PDB for HMDB0041383 (Isorhamnetin 3-beta-laminaribioside)

3D PDB for HMDB0041383 (Isorhamnetin 3-beta-laminaribioside)

SMILES for HMDB0041383 (Isorhamnetin 3-beta-laminaribioside)

INCHI for HMDB0041383 (Isorhamnetin 3-beta-laminaribioside)

Structure for HMDB0041383 (Isorhamnetin 3-beta-laminaribioside)

3D Structure for HMDB0041383 (Isorhamnetin 3-beta-laminaribioside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra