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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:05:12 UTC

Update Date

2021-09-23 04:05:12 UTC

HMDB ID

HMDB0301971

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isoorientin 2''-arabinoside

Description

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one.

Structure

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

 
  Mrv0541 02241221462D          

 41 45  0  0  1  0            999 V2000
   13.3741   -8.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163   -8.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8310   -8.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449   -8.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8310   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163  -10.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596  -10.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5456   -8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577   -8.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5456   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -8.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9749   -8.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9749   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6895   -7.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6620   -8.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8010   -9.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8010  -10.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2302   -9.9237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5156   -9.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5156  -11.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1276  -11.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3717   -9.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479  -12.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479  -13.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624  -13.6356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5769  -13.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5769  -12.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8624  -11.9856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8624  -11.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2914  -11.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2914  -13.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624  -14.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
  1  2  2  0  0  0  0
 22 23  1  0  0  0  0
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 25 38  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
M  END

HMDB0301971
     RDKit          3D
Isoorientin 2''-arabinoside
 69 73  0  0  0  0  0  0  0  0999 V2000
   -0.8205   -0.8656   -2.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.6034   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -1.0292   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916   -0.7522   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683   -1.1551   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1736   -2.2281   -2.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1379   -1.8964   -2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4568   -2.2799   -2.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806   -1.1906   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7348   -0.8464    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637   -0.8467   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.0797   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.3415   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    1.0316    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    1.4911    1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1769    2.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2327    1.8225    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0935    3.8112    1.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0184    5.7209    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4513    4.0387    2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.9072    1.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.5718    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    1.1652    0.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4878   -0.1306    1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2960   -2.7312   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -3.5236   -0.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3089   -4.8730   -0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -3.3581    0.7060 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0161   -3.9268    1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -1.8727    1.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3318   -1.4552    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.5655   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.3344   -1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    0.1032   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -1.5793   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7108   -2.7943   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9028    3.4358    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0835    5.6452    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    6.3335    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    3.6285    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    3.6540    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    1.5196    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    1.4736    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    1.2089   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -0.7518   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -1.8991   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -3.3769   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022   -3.1350   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -5.4576   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -3.9183    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1192   -1.7985    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0402   -0.0738   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
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 33 63  1  6
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 36 66  1  0
 37 67  1  1
 38 68  1  0
 40 69  1  0
M  END

 
  Mrv0541 02241221462D          

 41 45  0  0  1  0            999 V2000
   13.3741   -8.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163   -8.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9449   -8.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8310   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163  -10.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596  -10.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5456   -8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577   -8.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2602   -8.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8624  -13.6356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5769  -13.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5769  -12.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8624  -11.9856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8624  -11.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2914  -11.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2914  -13.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624  -14.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
  1  2  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 11  1  1  0  0  0
 24 28  1  1  0  0  0
 22 29  1  1  0  0  0
 25 38  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301971

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-6-16-20(34)22(36)25(41-26-23(37)19(33)13(32)7-38-26)24(40-16)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1

> <INCHI_KEY>
FGYOJUYXCCFUMF-XAYOXWHSSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.4915

> <EXACT_MASS>
580.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.57171534762519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.4946977966666672

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.489440375734155

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196496246150155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6450256055606776

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
134.46389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301971
     RDKit          3D
Isoorientin 2''-arabinoside
 69 73  0  0  0  0  0  0  0  0999 V2000
   -0.8205   -0.8656   -2.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.6034   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -1.0292   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916   -0.7522   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683   -1.1551   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -1.8568   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736   -2.2281   -2.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1379   -1.8964   -2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4568   -2.2799   -2.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806   -1.1906   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7348   -0.8464    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637   -0.8467   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.0797   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.3415   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    1.0316    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    1.4911    1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1769    2.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    1.2735    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    1.8225    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2076    3.2289    0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    3.8112    1.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0624    5.3015    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    5.7209    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    3.3832    1.3313 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4513    4.0387    2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.9072    1.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.5718    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    1.1652    0.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4878   -0.1306    1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -1.1438    0.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9536   -2.1351    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -2.7312   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -3.5236   -0.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3089   -4.8730   -0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -3.3581    0.7060 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0161   -3.9268    1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -1.8727    1.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3318   -1.4552    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.5655   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.3344   -1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    0.1032   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -1.5793   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438   -2.1381   -3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4936   -2.7830   -3.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7108   -2.7943   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6917   -1.1007   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.2864    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    1.2149    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    2.5562    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.7512    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    3.4358    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    5.7636    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    5.6452    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    6.3335    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    3.6285    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    3.6540    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    1.5196    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    1.4736    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    1.2089   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -0.7518   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -1.8991   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -3.3769   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022   -3.1350   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -5.4576   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -3.9183    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -4.4229    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -1.7985    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -1.1577    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.0738   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 18 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 12  5  1  0
 41 14  1  0
 28 19  1  0
 37 30  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  1
 21 51  1  1
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  6
 25 56  1  0
 26 57  1  1
 27 58  1  0
 28 59  1  6
 30 60  1  6
 32 61  1  0
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  1
 38 68  1  0
 40 69  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      24.965 -16.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.965 -17.755   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      26.350 -15.395   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      23.631 -15.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.350 -18.524   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.631 -18.524   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.685 -16.164   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.297 -16.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.685 -17.755   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.350 -19.987   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.297 -17.755   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      23.631 -20.012   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.018 -15.395   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.014 -15.446   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      29.018 -13.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.352 -16.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.352 -13.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.686 -15.446   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.686 -13.907   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.020 -13.137   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      32.969 -16.216   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.295 -18.524   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.295 -20.063   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.629 -20.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.963 -20.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.963 -18.524   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.629 -17.755   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.629 -22.372   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.961 -17.755   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.038 -20.833   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.627 -18.524   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.809 -23.143   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.809 -24.683   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.143 -25.453   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.477 -24.683   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.477 -23.143   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.143 -22.373   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.143 -20.833   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.811 -22.373   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      24.811 -25.453   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.143 -26.993   0.000  0.00  0.00           O+0
CONECT    1    3    4    2                                                  
CONECT    2    5    6    1                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2   11   12                                                  
CONECT    7    3   13    9                                                  
CONECT    8    4   14   11                                                  
CONECT    9    5    7                                                       
CONECT   10    5                                                            
CONECT   11    6    8   26                                                  
CONECT   12    6                                                            
CONECT   13    7   15   16                                                  
CONECT   14    8                                                            
CONECT   15   13   17                                                       
CONECT   16   13   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   19   21                                                  
CONECT   19   17   20   18                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   23   27   29                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27   11                                                  
CONECT   27   26   22                                                       
CONECT   28   24                                                            
CONECT   29   22   31                                                       
CONECT   30   23                                                            
CONECT   31   29                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   25   37                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0301971
HETATM    1  O1  UNL     1      -0.821  -0.866  -2.739  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.755  -0.603  -1.956  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.056  -1.029  -2.253  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.092  -0.752  -1.410  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.468  -1.155  -1.640  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.853  -1.857  -2.753  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.174  -2.228  -2.940  1.00  0.00           C  
HETATM    8  C7  UNL     1      -8.138  -1.896  -2.001  1.00  0.00           C  
HETATM    9  O2  UNL     1      -9.457  -2.280  -2.208  1.00  0.00           O  
HETATM   10  C8  UNL     1      -7.781  -1.191  -0.870  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.735  -0.846   0.088  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.464  -0.847  -0.731  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.802  -0.080  -0.330  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.602   0.342  -0.005  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.446   1.032   1.153  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.188   1.491   1.531  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.146   2.177   2.715  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.064   1.274   0.768  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.233   1.822   1.200  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.208   3.229   0.950  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.094   3.811   1.833  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.062   5.301   1.855  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.018   5.721   2.797  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.469   3.383   1.331  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.451   4.039   2.036  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.645   1.907   1.460  1.00  0.00           C  
HETATM   27  O9  UNL     1       4.841   1.572   0.871  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.468   1.165   0.701  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.488  -0.131   1.231  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.927  -1.144   0.450  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.954  -2.135   0.225  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.296  -2.731  -1.008  1.00  0.00           C  
HETATM   33  C22 UNL     1       3.572  -3.524  -0.746  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.309  -4.873  -0.954  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.994  -3.358   0.706  1.00  0.00           C  
HETATM   36  O13 UNL     1       3.016  -3.927   1.532  1.00  0.00           O  
HETATM   37  C24 UNL     1       4.124  -1.873   1.043  1.00  0.00           C  
HETATM   38  O14 UNL     1       5.332  -1.455   0.535  1.00  0.00           O  
HETATM   39  C25 UNL     1      -0.252   0.565  -0.419  1.00  0.00           C  
HETATM   40  O15 UNL     1       0.799   0.334  -1.208  1.00  0.00           O  
HETATM   41  C26 UNL     1      -1.502   0.103  -0.803  1.00  0.00           C  
HETATM   42  H1  UNL     1      -3.234  -1.579  -3.156  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.144  -2.138  -3.511  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.494  -2.783  -3.816  1.00  0.00           H  
HETATM   45  H4  UNL     1      -9.711  -2.794  -3.040  1.00  0.00           H  
HETATM   46  H5  UNL     1      -9.692  -1.101  -0.021  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.157  -0.286   0.158  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.328   1.215   1.778  1.00  0.00           H  
HETATM   49  H8  UNL     1      -0.299   2.556   3.067  1.00  0.00           H  
HETATM   50  H9  UNL     1       1.302   1.751   2.326  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.903   3.436   2.843  1.00  0.00           H  
HETATM   52  H11 UNL     1       2.255   5.764   0.871  1.00  0.00           H  
HETATM   53  H12 UNL     1       1.083   5.645   2.256  1.00  0.00           H  
HETATM   54  H13 UNL     1       3.691   6.334   2.375  1.00  0.00           H  
HETATM   55  H14 UNL     1       3.481   3.628   0.241  1.00  0.00           H  
HETATM   56  H15 UNL     1       5.334   3.654   1.730  1.00  0.00           H  
HETATM   57  H16 UNL     1       3.616   1.520   2.479  1.00  0.00           H  
HETATM   58  H17 UNL     1       5.601   1.474   1.482  1.00  0.00           H  
HETATM   59  H18 UNL     1       2.684   1.209  -0.341  1.00  0.00           H  
HETATM   60  H19 UNL     1       3.245  -0.752  -0.537  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.490  -1.899  -1.711  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.473  -3.377  -1.348  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.402  -3.135  -1.358  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.609  -5.458  -0.210  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.922  -3.918   0.846  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.326  -4.423   1.014  1.00  0.00           H  
HETATM   67  H26 UNL     1       4.119  -1.799   2.165  1.00  0.00           H  
HETATM   68  H27 UNL     1       5.976  -1.158   1.228  1.00  0.00           H  
HETATM   69  H28 UNL     1       1.040  -0.074  -2.033  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   41
CONECT    3    4    4   42
CONECT    4    5   13
CONECT    5    6    6   12
CONECT    6    7   43
CONECT    7    8    8   44
CONECT    8    9   10
CONECT    9   45
CONECT   10   11   12   12
CONECT   11   46
CONECT   12   47
CONECT   13   14
CONECT   14   15   15   41
CONECT   15   16   48
CONECT   16   17   18   18
CONECT   17   49
CONECT   18   19   39
CONECT   19   20   28   50
CONECT   20   21
CONECT   21   22   24   51
CONECT   22   23   52   53
CONECT   23   54
CONECT   24   25   26   55
CONECT   25   56
CONECT   26   27   28   57
CONECT   27   58
CONECT   28   29   59
CONECT   29   30
CONECT   30   31   37   60
CONECT   31   32
CONECT   32   33   61   62
CONECT   33   34   35   63
CONECT   34   64
CONECT   35   36   37   65
CONECT   36   66
CONECT   37   38   67
CONECT   38   68
CONECT   39   40   41   41
CONECT   40   69
END

HMDB0301971
     RDKit          3D
Isoorientin 2''-arabinoside
 69 73  0  0  0  0  0  0  0  0999 V2000
   -0.8205   -0.8656   -2.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.6034   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -1.0292   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916   -0.7522   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683   -1.1551   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -1.8568   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736   -2.2281   -2.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1379   -1.8964   -2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4568   -2.2799   -2.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806   -1.1906   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7348   -0.8464    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637   -0.8467   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.0797   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.3415   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    1.0316    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    1.4911    1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.1769    2.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    1.2735    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    1.8225    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2076    3.2289    0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    3.8112    1.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0624    5.3015    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    5.7209    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    3.3832    1.3313 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4513    4.0387    2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.9072    1.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.5718    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    1.1652    0.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4878   -0.1306    1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -1.1438    0.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9536   -2.1351    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -2.7312   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -3.5236   -0.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3089   -4.8730   -0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -3.3581    0.7060 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0161   -3.9268    1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -1.8727    1.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3318   -1.4552    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.5655   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.3344   -1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    0.1032   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -1.5793   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438   -2.1381   -3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4936   -2.7830   -3.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7108   -2.7943   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6917   -1.1007   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.2864    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    1.2149    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    2.5562    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.7512    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    3.4358    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    5.7636    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    5.6452    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    6.3335    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    3.6285    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    3.6540    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    1.5196    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    1.4736    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    1.2089   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -0.7518   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -1.8991   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -3.3769   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022   -3.1350   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -5.4576   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -3.9183    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -4.4229    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -1.7985    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -1.1577    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.0738   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 18 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 12  5  1  0
 41 14  1  0
 28 19  1  0
 37 30  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  1
 21 51  1  1
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  6
 25 56  1  0
 26 57  1  1
 27 58  1  0
 28 59  1  6
 30 60  1  6
 32 61  1  0
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  1
 38 68  1  0
 40 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₅

Average Molecular Weight

580.4915

Monoisotopic Molecular Weight

580.142820226

IUPAC Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1O

InChI Identifier

InChI=1S/C26H28O15/c27-6-16-20(34)22(36)25(41-26-23(37)19(33)13(32)7-38-26)24(40-16)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1

InChI Key

FGYOJUYXCCFUMF-XAYOXWHSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
Linear 1,7-diphenylheptane skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
C-glycosyl compound
1-benzopyran
Benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal

Oat (FooDB: FOOD00022)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.33	ALOGPS
logP	-1.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.46 m³·mol⁻¹	ChemAxon
Polarizability	55.57 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	230.758	32859911
AllCCS	[M+H-H2O]+	229.201	32859911
AllCCS	[M+Na]+	232.57	32859911
AllCCS	[M+NH4]+	232.17	32859911
AllCCS	[M-H]-	229.085	32859911
AllCCS	[M+Na-2H]-	231.313	32859911
AllCCS	[M+HCOO]-	233.909	32859911
DeepCCS	[M+H]+	219.956	30932474
DeepCCS	[M-H]-	218.095	30932474
DeepCCS	[M-2H]-	252.12	30932474
DeepCCS	[M+Na]+	225.933	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoorientin 2''-arabinoside,2TMS,isomer #35	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	5064.6	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,2TMS,isomer #35	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	4742.7	Standard non polar	33892256
Isoorientin 2''-arabinoside,2TMS,isomer #35	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C	7561.5	Standard polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #104	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4988.0	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #104	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4693.1	Standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #104	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6936.0	Standard polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #105	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	4873.0	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #105	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	4754.3	Standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #105	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	7060.5	Standard polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #106	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	4894.5	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #106	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	4731.7	Standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #106	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	6989.7	Standard polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #108	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4850.2	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #108	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4762.2	Standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #108	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	7027.4	Standard polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #109	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4869.8	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #109	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4739.6	Standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #109	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	6955.2	Standard polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #110	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4918.1	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #110	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4701.9	Standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #110	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6953.3	Standard polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #59	C[Si](C)(C)O[C@H]1CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	4978.5	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #59	C[Si](C)(C)O[C@H]1CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	4726.1	Standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #59	C[Si](C)(C)O[C@H]1CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	6972.9	Standard polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #83	C[Si](C)(C)O[C@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O	4939.9	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #83	C[Si](C)(C)O[C@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O	4722.9	Standard non polar	33892256
Isoorientin 2''-arabinoside,3TMS,isomer #83	C[Si](C)(C)O[C@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O	6745.4	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #100	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4903.1	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #100	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4688.8	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #100	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6526.0	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #107	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	4759.8	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #107	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	4753.7	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #107	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	6656.5	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #111	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	4786.6	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #111	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	4728.3	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #111	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	6590.3	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #122	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4746.5	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #122	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4761.4	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #122	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	6621.9	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #125	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4770.5	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #125	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4736.2	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #125	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	6554.6	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #131	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4841.0	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #131	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4704.2	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #131	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6540.0	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #137	C[Si](C)(C)O[C@H]1CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4874.3	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #137	C[Si](C)(C)O[C@H]1CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4708.0	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #137	C[Si](C)(C)O[C@H]1CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	6449.7	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #138	C[Si](C)(C)O[C@H]1CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4875.3	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #138	C[Si](C)(C)O[C@H]1CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4662.8	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #138	C[Si](C)(C)O[C@H]1CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	6373.7	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #153	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4851.9	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #153	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4679.5	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #153	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6343.5	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #157	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1O	4718.9	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #157	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1O	4747.8	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #157	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1O	6474.9	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #160	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1O	4750.6	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #160	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1O	4721.0	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #160	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)C=C1O	6409.0	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #167	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4704.9	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #167	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4756.1	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #167	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)=CC=C1O	6440.0	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #169	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4735.6	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #169	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4729.7	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #169	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(O)C=C3O2)=CC=C1O	6372.6	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #172	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4793.6	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #172	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4694.0	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #172	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6358.9	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #175	C[Si](C)(C)O[C@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4856.4	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #175	C[Si](C)(C)O[C@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4685.5	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #175	C[Si](C)(C)O[C@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	6327.5	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #185	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4883.6	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #185	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4699.9	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #185	C[Si](C)(C)OC1=CC2=C(C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6454.1	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #187	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4737.0	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #187	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4760.1	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #187	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	6583.1	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #189	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4764.7	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #189	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4737.2	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #189	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	6518.2	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #193	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4723.5	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #193	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4770.1	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #193	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	6549.0	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #194	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4752.1	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #194	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4747.1	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #194	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	6483.0	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #195	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4829.3	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #195	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4714.9	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #195	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C(O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6467.6	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #196	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4777.1	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #196	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4724.2	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #196	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	6614.7	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #197	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4798.9	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #197	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4698.9	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #197	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	6571.8	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #199	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4760.3	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #199	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4732.3	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #199	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	6580.4	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #200	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4781.7	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #200	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4706.7	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #200	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	6536.7	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #201	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4839.2	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #201	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4667.4	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #201	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6497.6	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #202	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	4741.5	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #202	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	4710.3	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #202	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O	6583.0	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #203	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4780.1	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #203	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4717.6	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #203	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	6568.9	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #204	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4806.2	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #204	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4691.6	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #204	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	6508.6	Standard polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #205	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4730.9	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #205	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	4719.2	Standard non polar	33892256
Isoorientin 2''-arabinoside,4TMS,isomer #205	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC=C1O	6548.1	Standard polar	33892256
Isoorientin 2''-arabinoside,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	5445.2	Semi standard non polar	33892256
Isoorientin 2''-arabinoside,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	5206.7	Standard non polar	33892256
Isoorientin 2''-arabinoside,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	7220.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 10V, Positive-QTOF	splash10-01qa-0100980000-8407ab19ba5bb6a81d3e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 20V, Positive-QTOF	splash10-001j-0200910000-9c97feb5d3a110af780b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 40V, Positive-QTOF	splash10-03ea-1439400000-b16cbf3adc77fd69202f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 10V, Negative-QTOF	splash10-004j-1200590000-7f360cfcba908f70e774	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 20V, Negative-QTOF	splash10-002b-4813930000-a193caa3921f6ace077a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 40V, Negative-QTOF	splash10-06r7-8914300000-585b9ee123e75a9115b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 10V, Positive-QTOF	splash10-001i-0000090000-854aa22c873fad975f77	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 20V, Positive-QTOF	splash10-001i-0000090000-854aa22c873fad975f77	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 40V, Positive-QTOF	splash10-0012-0400890000-3c09ccd10d9af92fd8bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 10V, Negative-QTOF	splash10-004i-0000090000-88ec610b39e4de113068	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 20V, Negative-QTOF	splash10-004i-0000090000-ce7ff9fb4e625601600c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-arabinoside 40V, Negative-QTOF	splash10-004i-0920750000-eae2035f3e7d2316821e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001697

KNApSAcK ID

Not Available

Chemspider ID

59696230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66555471

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

Not Available

Showing metabocard for Isoorientin 2''-arabinoside (HMDB0301971)

MOL for HMDB0301971 (Isoorientin 2''-arabinoside)

3D MOL for HMDB0301971 (Isoorientin 2''-arabinoside)

3D SDF for HMDB0301971 (Isoorientin 2''-arabinoside)

3D-SDF for HMDB0301971 (Isoorientin 2''-arabinoside)

PDB for HMDB0301971 (Isoorientin 2''-arabinoside)

3D PDB for HMDB0301971 (Isoorientin 2''-arabinoside)

SMILES for HMDB0301971 (Isoorientin 2''-arabinoside)

INCHI for HMDB0301971 (Isoorientin 2''-arabinoside)

Structure for HMDB0301971 (Isoorientin 2''-arabinoside)

3D Structure for HMDB0301971 (Isoorientin 2''-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra