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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:11:44 UTC

Update Date

2022-03-07 02:55:57 UTC

HMDB ID

HMDB0038848

Secondary Accession Numbers

HMDB38848

Metabolite Identification

Common Name

Rhoifolin

Description

Rhoifolin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Rhoifolin is found, on average, in the highest concentration within grapefruit/pummelo hybrids (Citrus paradisi X Citrus maxima). Rhoifolin has also been detected, but not quantified in, several different foods, such as wheats (Triticum), flour, common wheats (Triticum aestivum), quinoas (Chenopodium quinoa), and triticales (X Triticosecale rimpaui). This could make rhoifolin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Rhoifolin.

Structure

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


  Mrv0541 05061310412D          

 41 45  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
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 40 18  1  0  0  0  0
 40 27  1  0  0  0  0
 41 25  1  0  0  0  0
 41 26  1  0  0  0  0
M  END

HMDB0038848
     RDKit          3D
Rhoifolin
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.6176    1.0207    3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    1.5016    2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 68  1  0
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 40 70  1  0
 41 71  1  0
M  END


  Mrv0541 05061310412D          

 41 45  0  0  0  0            999 V2000
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    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  9  1  0  0  0  0
 29 12  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 10  1  0  0  0  0
 37 26  1  0  0  0  0
 38 13  1  0  0  0  0
 38 27  1  0  0  0  0
 39 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 40 27  1  0  0  0  0
 41 25  1  0  0  0  0
 41 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038848

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3

> <INCHI_KEY>
RPMNUQRUHXIGHK-UHFFFAOYSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.5187

> <EXACT_MASS>
578.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.08917207725318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.285304638666666

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933322758571402

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305496959843401

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394505

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999992

> <JCHEM_REFRACTIVITY>
135.92789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhoifolin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038848
     RDKit          3D
Rhoifolin
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.6176    1.0207    3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    1.5016    2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    0.5893    1.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    0.2316    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -0.5961   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -1.8258   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -2.1270   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.1431   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -1.2951   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -2.4860   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.6109   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -3.8186    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -1.4335   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.4484    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -2.5201    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -0.2524    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    0.9232   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232    2.2091   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584    3.3791   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267    4.5788   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    4.6729   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444    5.9092   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    3.5108    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    2.2921    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    0.9206   -0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.2012   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -0.1729   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -2.0470   -2.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -2.7775   -2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -4.2092   -3.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -4.8970   -2.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -2.7780   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -1.5600   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -2.8663   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311   -2.5862    0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    1.4534    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.7336    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    2.6695    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    2.6477   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    2.8228    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    3.3681    2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    1.4132    3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -0.0939    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    1.2718    4.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    1.5973    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.2654    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -1.9451    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -3.1002   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -3.4207   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -4.1497    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -0.3025    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    3.2870   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    5.4946   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    6.1368   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    3.5212    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    1.4356    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    0.8020   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -2.3186   -3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -4.1226   -4.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -4.6754   -3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -5.6191   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -3.6004   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -1.4217   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014   -3.8467    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3741   -3.0521    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.3049   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.9685    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    3.5621    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    2.7279   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021    3.4950    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    4.1346    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 27  9  1  0
 26 13  1  0
 24 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 12 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  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      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   14                                                       
CONECT    7   13   17                                                       
CONECT    8   15   16                                                       
CONECT    9   18   28                                                       
CONECT   10    1   20   37                                                  
CONECT   11    2    3   16                                                  
CONECT   12    4    5   29                                                  
CONECT   13    6    7   38                                                  
CONECT   14    6   19   30                                                  
CONECT   15    8   19   31                                                  
CONECT   16    8   11   39                                                  
CONECT   17    7   19   39                                                  
CONECT   18    9   21   40                                                  
CONECT   19   14   15   17                                                  
CONECT   20   10   22   32                                                  
CONECT   21   18   23   33                                                  
CONECT   22   20   24   34                                                  
CONECT   23   21   25   35                                                  
CONECT   24   22   26   36                                                  
CONECT   25   23   27   41                                                  
CONECT   26   24   37   41                                                  
CONECT   27   25   38   40                                                  
CONECT   28    9                                                            
CONECT   29   12                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   10   26                                                       
CONECT   38   13   27                                                       
CONECT   39   16   17                                                       
CONECT   40   18   27                                                       
CONECT   41   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0038848
HETATM    1  C1  UNL     1      -3.618   1.021   3.530  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.282   1.502   2.273  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.199   0.589   1.247  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.903   0.232   0.898  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.024  -0.596  -0.222  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.434  -1.826  -0.075  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.403  -2.127  -1.142  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.404  -1.143  -1.043  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.903  -1.295  -0.711  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.487  -2.486  -0.404  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.848  -2.611  -0.064  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.363  -3.819   0.230  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.596  -1.433  -0.053  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.944  -1.448   0.269  1.00  0.00           C  
HETATM   15  O5  UNL     1       5.512  -2.520   0.556  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.638  -0.252   0.264  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.013   0.923  -0.051  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.723   2.209  -0.065  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.058   3.379  -0.390  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.727   4.579  -0.403  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.076   4.673  -0.097  1.00  0.00           C  
HETATM   22  O6  UNL     1       7.744   5.909  -0.115  1.00  0.00           O  
HETATM   23  C17 UNL     1       7.727   3.511   0.223  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.057   2.292   0.238  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.729   0.921  -0.356  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.032  -0.201  -0.362  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.690  -0.173  -0.684  1.00  0.00           C  
HETATM   28  O8  UNL     1      -1.926  -2.047  -2.421  1.00  0.00           O  
HETATM   29  C21 UNL     1      -3.051  -2.778  -2.651  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.741  -4.209  -3.100  1.00  0.00           C  
HETATM   31  O9  UNL     1      -2.015  -4.897  -2.158  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.081  -2.778  -1.573  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.777  -1.560  -1.656  1.00  0.00           O  
HETATM   34  C24 UNL     1      -3.533  -2.866  -0.177  1.00  0.00           C  
HETATM   35  O11 UNL     1      -4.531  -2.586   0.725  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.106   1.453   0.493  1.00  0.00           C  
HETATM   37  O12 UNL     1      -1.072   1.734   1.377  1.00  0.00           O  
HETATM   38  C26 UNL     1      -3.006   2.670   0.449  1.00  0.00           C  
HETATM   39  O13 UNL     1      -3.893   2.648  -0.614  1.00  0.00           O  
HETATM   40  C27 UNL     1      -3.727   2.823   1.780  1.00  0.00           C  
HETATM   41  O14 UNL     1      -2.871   3.368   2.723  1.00  0.00           O  
HETATM   42  H1  UNL     1      -2.577   1.413   3.654  1.00  0.00           H  
HETATM   43  H2  UNL     1      -3.503  -0.094   3.517  1.00  0.00           H  
HETATM   44  H3  UNL     1      -4.245   1.272   4.418  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.380   1.597   2.506  1.00  0.00           H  
HETATM   46  H5  UNL     1      -2.347  -0.265   1.704  1.00  0.00           H  
HETATM   47  H6  UNL     1      -1.965  -1.945   0.906  1.00  0.00           H  
HETATM   48  H7  UNL     1      -0.978  -3.100  -0.900  1.00  0.00           H  
HETATM   49  H8  UNL     1       0.935  -3.421  -0.402  1.00  0.00           H  
HETATM   50  H9  UNL     1       4.221  -4.150   0.480  1.00  0.00           H  
HETATM   51  H10 UNL     1       6.681  -0.303   0.519  1.00  0.00           H  
HETATM   52  H11 UNL     1       4.009   3.287  -0.624  1.00  0.00           H  
HETATM   53  H12 UNL     1       5.193   5.495  -0.660  1.00  0.00           H  
HETATM   54  H13 UNL     1       8.154   6.137  -1.034  1.00  0.00           H  
HETATM   55  H14 UNL     1       8.773   3.521   0.470  1.00  0.00           H  
HETATM   56  H15 UNL     1       7.633   1.436   0.496  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.272   0.802  -0.922  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.551  -2.319  -3.557  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.247  -4.123  -4.081  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.739  -4.675  -3.303  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.597  -5.619  -1.795  1.00  0.00           H  
HETATM   62  H21 UNL     1      -4.799  -3.600  -1.777  1.00  0.00           H  
HETATM   63  H22 UNL     1      -5.182  -1.422  -2.543  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.101  -3.847   0.062  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.374  -3.052   0.461  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.652   1.305  -0.507  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.811   0.968   1.937  1.00  0.00           H  
HETATM   68  H27 UNL     1      -2.320   3.562   0.386  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.831   2.728  -0.347  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.602   3.495   1.587  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.343   4.135   3.138  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7   34   47
CONECT    7    8   28   48
CONECT    8    9
CONECT    9   10   10   27
CONECT   10   11   49
CONECT   11   12   13   13
CONECT   12   50
CONECT   13   14   26
CONECT   14   15   15   16
CONECT   16   17   17   51
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   52
CONECT   20   21   21   53
CONECT   21   22   23
CONECT   22   54
CONECT   23   24   24   55
CONECT   24   56
CONECT   25   26
CONECT   26   27   27
CONECT   27   57
CONECT   28   29
CONECT   29   30   32   58
CONECT   30   31   59   60
CONECT   31   61
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   64
CONECT   35   65
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   70
CONECT   41   71
END

HMDB0038848
     RDKit          3D
Rhoifolin
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.6176    1.0207    3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    1.5016    2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    0.5893    1.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    0.2316    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -0.5961   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -1.8258   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -2.1270   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.1431   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -1.2951   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -2.4860   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.6109   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -3.8186    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -1.4335   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.4484    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -2.5201    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -0.2524    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    0.9232   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232    2.2091   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584    3.3791   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267    4.5788   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    4.6729   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444    5.9092   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    3.5108    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    2.2921    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    0.9206   -0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.2012   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -0.1729   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -2.0470   -2.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -2.7775   -2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -4.2092   -3.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -4.8970   -2.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -2.7780   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -1.5600   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -2.8663   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311   -2.5862    0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    1.4534    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.7336    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    2.6695    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    2.6477   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    2.8228    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    3.3681    2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    1.4132    3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -0.0939    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    1.2718    4.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    1.5973    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.2654    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -1.9451    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -3.1002   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -3.4207   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -4.1497    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -0.3025    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    3.2870   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    5.4946   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    6.1368   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    3.5212    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    1.4356    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    0.8020   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -2.3186   -3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -4.1226   -4.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -4.6754   -3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -5.6191   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -3.6004   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -1.4217   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014   -3.8467    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3741   -3.0521    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.3049   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.9685    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    3.5621    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    2.7279   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021    3.4950    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    4.1346    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 27  9  1  0
 26 13  1  0
 24 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 12 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-Rhoifolin	HMDB
Apigenin 7-neohesperidoside	HMDB
Apigenin 7-O-neohesperidoside	HMDB
Rhoifoloside	HMDB

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Weight

578.5187

Monoisotopic Molecular Weight

578.163555668

IUPAC Name

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

Traditional Name

rhoifolin

CAS Registry Number

17306-46-6

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3

InChI Key

RPMNUQRUHXIGHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
Disaccharide
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (APIGENIN-7-O-NEOHESPERIDOSIDE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038848)
Cytoplasm (HMDB: HMDB0038848)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038848)

Source

Exogenous

Exogenous (HMDB: HMDB0038848)

Food

Food (HMDB: HMDB0038848)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Herb and spice

Herb

Other seed

Quinoa (FooDB: FOOD00441)

Endogenous

Plant

Plant (HMDB: HMDB0038848)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038848)
Anti arrhythmic (HMDB: HMDB0038848)

Modulator

Inhibitor

EC 1.1.1.21 (aldehyde reductase) inhibitor (HMDB: HMDB0038848)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	251 - 253 °C	Not Available
Boiling Point	916.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1487 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.060 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.55 g/L	ALOGPS
logP	0	ALOGPS
logP	-0.29	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.93 m³·mol⁻¹	ChemAxon
Polarizability	57.09 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]+	224.633	30932474
DeepCCS	[M-H]-	222.237	30932474
DeepCCS	[M-2H]-	255.342	30932474
DeepCCS	[M+Na]+	230.545	30932474
AllCCS	[M+H]+	228.6	32859911
AllCCS	[M+H-H2O]+	227.2	32859911
AllCCS	[M+NH4]+	229.8	32859911
AllCCS	[M+Na]+	230.2	32859911
AllCCS	[M-H]-	222.2	32859911
AllCCS	[M+Na-2H]-	224.2	32859911
AllCCS	[M+HCOO]-	226.5	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.	4.65 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1371 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.9 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	191.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2038.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	117.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	332.4 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	388.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	483.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	693.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	398.5 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	1281.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	369.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	368.6 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	164.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rhoifolin	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5766.1	Standard polar	33892256
Rhoifolin	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5057.0	Standard non polar	33892256
Rhoifolin	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5570.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rhoifolin,1TMS,isomer #1	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5349.5	Semi standard non polar	33892256
Rhoifolin,1TMS,isomer #2	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5345.9	Semi standard non polar	33892256
Rhoifolin,1TMS,isomer #3	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5325.4	Semi standard non polar	33892256
Rhoifolin,1TMS,isomer #4	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	5319.2	Semi standard non polar	33892256
Rhoifolin,1TMS,isomer #5	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	5377.1	Semi standard non polar	33892256
Rhoifolin,1TMS,isomer #6	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5357.4	Semi standard non polar	33892256
Rhoifolin,1TMS,isomer #7	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5357.0	Semi standard non polar	33892256
Rhoifolin,1TMS,isomer #8	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5365.4	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #1	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5235.0	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #10	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5282.2	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #11	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5261.3	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #12	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5253.5	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #13	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5278.8	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #14	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5235.1	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #15	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5270.9	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #16	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5251.3	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #17	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5242.4	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #18	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5266.3	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #19	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	5233.0	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #2	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5286.5	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #20	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5228.1	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #21	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5196.4	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #22	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5237.3	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #23	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5267.6	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #24	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5243.7	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #25	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5279.0	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #26	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5266.5	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #27	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5268.7	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #28	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5278.6	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #3	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5272.7	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #4	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5294.3	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #5	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5277.1	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #6	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5266.0	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #7	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5287.0	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #8	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5225.2	Semi standard non polar	33892256
Rhoifolin,2TMS,isomer #9	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5277.2	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #1	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5124.2	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #10	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5129.3	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #11	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5167.7	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #12	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5197.3	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #13	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5128.8	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #14	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5105.5	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #15	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5146.8	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #16	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5146.7	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #17	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5124.0	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #18	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5163.6	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #19	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5136.0	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #2	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5104.2	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #20	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5149.9	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #21	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5128.8	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #22	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5117.2	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #23	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5137.6	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #24	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5079.9	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #25	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5053.0	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #26	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5106.6	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #27	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5181.8	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #28	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5156.4	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #29	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5124.7	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #3	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5105.0	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #30	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5164.0	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #31	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5174.2	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #32	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5151.4	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #33	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5192.2	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #34	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5128.5	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #35	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5140.3	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #36	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5123.5	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #37	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5131.2	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #38	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5085.4	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #39	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5056.3	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #4	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5082.3	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #40	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5112.9	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #41	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5157.4	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #42	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5127.5	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #43	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5169.6	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #44	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5126.4	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #45	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5138.8	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #46	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5131.1	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #47	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5105.4	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #48	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5062.9	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #49	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5129.6	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #5	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5055.6	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #50	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5073.4	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #51	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5090.5	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #52	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5079.4	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #53	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5148.1	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #54	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5166.2	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #55	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5155.3	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #56	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5145.2	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #6	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5107.0	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #7	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5157.4	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #8	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5176.0	Semi standard non polar	33892256
Rhoifolin,3TMS,isomer #9	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5160.4	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #1	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5009.3	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #10	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4929.5	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #11	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4904.5	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #12	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4966.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #13	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4919.1	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #14	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4938.8	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #15	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4934.9	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #16	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5054.0	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #17	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5011.9	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #18	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4977.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #19	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5037.4	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #2	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4982.9	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #20	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5002.1	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #21	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4969.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #22	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5023.2	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #23	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4987.8	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #24	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5008.4	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #25	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5000.4	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #26	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5034.8	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #27	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5007.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #28	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5059.2	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #29	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4978.4	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #3	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4961.2	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #30	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5004.8	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #31	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5001.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #32	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4954.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #33	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4980.1	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #34	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4972.3	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #35	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4981.9	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #36	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5016.0	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #37	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4953.8	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #38	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4929.0	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #39	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	4986.9	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #4	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4935.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #40	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4972.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #41	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4945.7	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #42	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5015.7	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #43	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4910.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #44	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4929.3	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #45	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4927.8	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #46	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5027.5	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #47	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4991.1	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #48	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5054.0	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #49	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4985.4	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #5	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4990.0	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #50	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5003.4	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #51	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4998.0	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #52	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4999.7	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #53	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5023.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #54	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5019.5	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #55	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4980.1	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #56	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4982.4	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #57	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4938.9	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #58	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5015.3	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #59	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4933.8	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #6	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5011.9	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #60	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4959.7	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #61	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4956.8	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #62	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4997.9	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #63	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5026.1	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #64	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5017.9	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #65	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4999.0	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #66	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4951.3	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #67	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4969.5	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #68	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4966.6	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #69	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4943.0	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #7	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4957.0	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #70	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5013.1	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #8	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4930.0	Semi standard non polar	33892256
Rhoifolin,4TMS,isomer #9	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4998.2	Semi standard non polar	33892256
Rhoifolin,1TBDMS,isomer #1	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5588.0	Semi standard non polar	33892256
Rhoifolin,1TBDMS,isomer #2	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5589.4	Semi standard non polar	33892256
Rhoifolin,1TBDMS,isomer #3	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5539.8	Semi standard non polar	33892256
Rhoifolin,1TBDMS,isomer #4	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	5525.4	Semi standard non polar	33892256
Rhoifolin,1TBDMS,isomer #5	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	5569.0	Semi standard non polar	33892256
Rhoifolin,1TBDMS,isomer #6	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5594.3	Semi standard non polar	33892256
Rhoifolin,1TBDMS,isomer #7	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5599.6	Semi standard non polar	33892256
Rhoifolin,1TBDMS,isomer #8	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5607.1	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #1	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5630.8	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #10	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5663.0	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #11	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5637.6	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #12	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5644.8	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #13	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5676.4	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #14	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5614.7	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #15	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5666.9	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #16	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5621.3	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #17	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5623.4	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #18	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5656.4	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #19	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	5635.6	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #2	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5682.0	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #20	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5590.6	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #21	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5594.9	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #22	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5626.7	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #23	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5636.0	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #24	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5648.0	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #25	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5671.9	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #26	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5633.0	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #27	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5651.9	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #28	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5658.5	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #3	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5662.1	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #4	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5675.7	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #5	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5644.9	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #6	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5651.7	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #7	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5680.9	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #8	CC1OC(OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5625.0	Semi standard non polar	33892256
Rhoifolin,2TBDMS,isomer #9	CC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5677.4	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 - Rhoifolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-044j-9521280000-0917f10a5b6baacf6838	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (1 TMS) - 70eV, Positive	splash10-008i-9302015000-6ef91fbe8aa7e8fc76c2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS ("Rhoifolin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhoifolin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-014i-0090000000-ecaa3a6967cd09282dc3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-004i-0000090000-ae30f112a923d142978d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-004i-0000090000-501b2152bc23d443237e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-00di-0090020000-497da5597601c9bf0733	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-014i-0090000000-af8a381295c4517905c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-004i-0000090000-1af95f29bd8c772c698f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-016r-0090060000-65ee1d530eaa66fb9956	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-014i-0090000000-70638c60bb73139ff045	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-00or-0090080000-ca27dac15acc1f6d0074	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-014i-0090000000-a82fc388c680ba729a9a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-014i-0090000000-3d077aa0ecfce0b2de45	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-014i-0190000000-b5a5f9125b955aef70a2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rhoifolin 6V, Positive-QTOF	splash10-016r-0090060000-e22c953df117ba9a83f4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 10V, Positive-QTOF	splash10-00di-0290750000-ae5f87d4e475bdc0d5c6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 20V, Positive-QTOF	splash10-00di-0190300000-9106eeed3bb3b73c3d3a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 40V, Positive-QTOF	splash10-00di-1390100000-a988cf269c380e5007c0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 10V, Negative-QTOF	splash10-07xr-3582980000-51841a3f9c22e8835c6f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 20V, Negative-QTOF	splash10-014i-2591310000-52c1352d6ec17fe1b727	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 40V, Negative-QTOF	splash10-014i-6590000000-b1a49bd18b6cdc7767d5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 10V, Negative-QTOF	splash10-004i-0000190000-48e73583084c06ab4561	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 20V, Negative-QTOF	splash10-00pi-0050790000-9b843f6502778be0c2e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 40V, Negative-QTOF	splash10-014i-0090010000-76c066300921436abb72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 10V, Positive-QTOF	splash10-00fr-0090040000-5360a5a561c2a6bbb4a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 20V, Positive-QTOF	splash10-00f0-0090910000-02c6a8c796e474e00fb9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-09-23	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rhoifolin

METLIN ID

Not Available

PubChem Compound

5459217

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698971

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 Rhoifolin (HMDB0038848)

MOL for HMDB0038848 (Rhoifolin)

3D MOL for HMDB0038848 (Rhoifolin)

3D SDF for HMDB0038848 (Rhoifolin)

3D-SDF for HMDB0038848 (Rhoifolin)

PDB for HMDB0038848 (Rhoifolin)

3D PDB for HMDB0038848 (Rhoifolin)

SMILES for HMDB0038848 (Rhoifolin)

INCHI for HMDB0038848 (Rhoifolin)

Structure for HMDB0038848 (Rhoifolin)

3D Structure for HMDB0038848 (Rhoifolin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra