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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:47 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029501

Secondary Accession Numbers

HMDB29501

Metabolite Identification

Common Name

alpha-Rhamnorobin

Description

alpha-Rhamnorobin, also known as α-rhamnorobin, belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. alpha-Rhamnorobin has been detected, but not quantified in, several different foods, such as mung beans (Vigna radiata), beverages, herbs and spices, pulses, and fruits. This could make alpha-rhamnorobin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Rhamnorobin.

Structure

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


  Mrv0541 02241212042D          

 31 34  0  0  0  0            999 V2000
   -0.3664    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -2.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355   -0.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0029501
     RDKit          3D
alpha-Rhamnorobin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -7.2318   -0.8235   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -0.8720   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -1.4472   -2.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -1.7432    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.8002   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -0.5731    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -0.6466    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.0622   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.7469   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    1.3455   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.1578   -2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    1.1221   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    1.6960   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    2.4396   -2.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    1.4311   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    2.0310   -1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    0.6302   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852    0.3265    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993    0.7789    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    0.4293    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   -0.3894    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -0.7275    2.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -0.8537    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -0.5100    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    0.1246    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    0.3222   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -0.2531    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    0.0280    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    0.2676    2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967   -1.0674    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -2.0006    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7059   -1.6650   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006   -0.7783    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5971    0.1093   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989    0.1252   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -0.9504   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -2.7546    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    0.0694   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.9733   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.3130   -3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    2.6195   -2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    1.4257   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400    0.8070    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -0.2262    3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -1.5020    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.8815    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.8884    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    0.9119    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    1.2130    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863   -0.7004    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -2.3280    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 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
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  4  1  0
 27  8  1  0
 26 12  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END


  Mrv0541 02241212042D          

 31 34  0  0  0  0            999 V2000
   -0.3664    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -2.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355   -0.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029501

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-8(22)19-17(27)18(28)21(31-19)29-11-6-12(24)14-13(7-11)30-20(16(26)15(14)25)9-2-4-10(23)5-3-9/h2-8,17-19,21-24,26-28H,1H3

> <INCHI_KEY>
PMWOCSJXZDDAPR-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99312841981076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.2387066590000004

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714090225462305

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005600242406604

> <JCHEM_PKA_STRONGEST_BASIC>
-3.05570121226946

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
105.482

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029501
     RDKit          3D
alpha-Rhamnorobin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -7.2318   -0.8235   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -0.8720   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -1.4472   -2.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -1.7432    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.8002   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -0.5731    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -0.6466    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.0622   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.7469   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    1.3455   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.1578   -2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    1.1221   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    1.6960   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    2.4396   -2.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    1.4311   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    2.0310   -1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    0.6302   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852    0.3265    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993    0.7789    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    0.4293    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   -0.3894    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -0.7275    2.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -0.8537    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -0.5100    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    0.1246    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    0.3222   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -0.2531    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    0.0280    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    0.2676    2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967   -1.0674    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -2.0006    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7059   -1.6650   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006   -0.7783    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5971    0.1093   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989    0.1252   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -0.9504   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -2.7546    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    0.0694   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.9733   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.3130   -3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    2.6195   -2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    1.4257   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400    0.8070    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -0.2262    3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -1.5020    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.8815    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.8884    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    0.9119    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    1.2130    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863   -0.7004    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -2.3280    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 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
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  4  1  0
 27  8  1  0
 26 12  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.684   3.140   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.684   1.600   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.016   0.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.016  -0.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.684  -1.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.651  -0.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.651   0.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.985   1.600   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.985   3.140   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.984  -3.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.652  -3.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.652  -1.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.984  -0.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.318  -1.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.318  -3.020   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.653  -3.792   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.985  -1.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.317  -0.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.317   0.830   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.652   1.600   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.351  -1.480   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.683  -0.712   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.844   0.820   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.351   1.141   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.977   2.547   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.509   2.709   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.410  -2.842   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.092  -1.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.121  -0.194   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.653  -0.353   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.071   3.792   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8                                                            
CONECT   10   11   15                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16   15                                                            
CONECT   17    6   18                                                       
CONECT   18   12   17   19                                                  
CONECT   19    8   18   20                                                  
CONECT   20   19                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   22   27   29                                                  
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31   25                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0029501
HETATM    1  C1  UNL     1      -7.232  -0.824  -0.594  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.736  -0.872  -0.819  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.538  -1.447  -2.075  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.038  -1.743   0.188  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.699  -1.800  -0.114  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.123  -0.573   0.217  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.791  -0.647   0.545  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.703  -0.062  -0.053  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.838   0.747  -1.162  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.271   1.346  -1.775  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.124   2.158  -2.892  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.528   1.122  -1.259  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.629   1.696  -1.841  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.539   2.440  -2.855  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.890   1.431  -1.268  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.968   2.031  -1.889  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.006   0.630  -0.173  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.285   0.326   0.454  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.499   0.779   0.052  1.00  0.00           C  
HETATM   20  C14 UNL     1       7.685   0.429   0.726  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.681  -0.389   1.828  1.00  0.00           C  
HETATM   22  O7  UNL     1       8.856  -0.727   2.484  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.452  -0.854   2.243  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.297  -0.510   1.583  1.00  0.00           C  
HETATM   25  O8  UNL     1       2.896   0.125   0.315  1.00  0.00           O  
HETATM   26  C18 UNL     1       1.701   0.322  -0.156  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.579  -0.253   0.424  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.991   0.028   1.302  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.285   0.268   2.474  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.997  -1.067   1.564  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.456  -2.001   2.437  1.00  0.00           O  
HETATM   32  H1  UNL     1      -7.706  -1.665  -1.134  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.501  -0.778   0.474  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.597   0.109  -1.092  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.299   0.125  -0.822  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.917  -0.950  -2.641  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.449  -2.755   0.246  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.266   0.069  -0.672  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.772   0.973  -1.627  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.820   2.313  -3.262  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.901   2.620  -2.691  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.595   1.426  -0.803  1.00  0.00           H  
HETATM   43  H12 UNL     1       8.640   0.807   0.380  1.00  0.00           H  
HETATM   44  H13 UNL     1       9.266  -0.226   3.236  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.439  -1.502   3.114  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.326  -0.882   1.917  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.711  -0.888   1.299  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.564   0.912   0.963  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.390   1.213   2.761  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.986  -0.700   1.852  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.073  -2.328   3.115  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36
CONECT    4    5   30   37
CONECT    5    6
CONECT    6    7   28   38
CONECT    7    8
CONECT    8    9    9   27
CONECT    9   10   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   26
CONECT   13   14   14   15
CONECT   15   16   17   17
CONECT   16   41
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   23
CONECT   22   44
CONECT   23   24   24   45
CONECT   24   46
CONECT   25   26
CONECT   26   27   27
CONECT   27   47
CONECT   28   29   30   48
CONECT   29   49
CONECT   30   31   50
CONECT   31   51
END

HMDB0029501
     RDKit          3D
alpha-Rhamnorobin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -7.2318   -0.8235   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -0.8720   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -1.4472   -2.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -1.7432    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.8002   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -0.5731    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -0.6466    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.0622   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.7469   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    1.3455   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.1578   -2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    1.1221   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    1.6960   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    2.4396   -2.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    1.4311   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    2.0310   -1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    0.6302   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852    0.3265    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993    0.7789    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    0.4293    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   -0.3894    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -0.7275    2.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -0.8537    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -0.5100    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    0.1246    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    0.3222   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -0.2531    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    0.0280    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    0.2676    2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967   -1.0674    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -2.0006    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7059   -1.6650   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006   -0.7783    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5971    0.1093   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989    0.1252   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -0.9504   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -2.7546    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    0.0694   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.9733   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.3130   -3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    2.6195   -2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    1.4257   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400    0.8070    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -0.2262    3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -1.5020    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.8815    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.8884    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    0.9119    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    1.2130    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863   -0.7004    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -2.3280    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 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
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  4  1  0
 27  8  1  0
 26 12  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Rhamnorobin	Generator
Α-rhamnorobin	Generator
Kaempferol 7-O-alpha-L-rhamnofuranoside	HMDB
Kaempferol 7-rhamnofuranoside	HMDB

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

7-{[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

7-{[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

5041-74-7

SMILES

CC(O)C1OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O

InChI Identifier

InChI=1S/C21H20O10/c1-8(22)19-17(27)18(28)21(31-19)29-11-6-12(24)14-13(7-11)30-20(16(26)15(14)25)9-2-4-10(23)5-3-9/h2-8,17-19,21-24,26-28H,1H3

InChI Key

PMWOCSJXZDDAPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
Pentose monosaccharide
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monosaccharide
Pyran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029501)
Cytoplasm (HMDB: HMDB0029501)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029501)

Source

Endogenous

Endogenous (HMDB: HMDB0029501)

Plant

Plant (HMDB: HMDB0029501)
Fabaceae (HMDB: HMDB0029501)

Exogenous

Food

Food (HMDB: HMDB0029501)

Pulse

Bean

Mung bean (FooDB: FOOD00200)

Pulses (FooDB: FOOD00867)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Beverages (FooDB: FOOD00870)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	231 - 234 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.04 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.24	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.48 m³·mol⁻¹	ChemAxon
Polarizability	41.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.545	31661259
DarkChem	[M-H]-	196.231	31661259
DeepCCS	[M+H]+	200.522	30932474
DeepCCS	[M-H]-	198.126	30932474
DeepCCS	[M-2H]-	231.25	30932474
DeepCCS	[M+Na]+	206.434	30932474
AllCCS	[M+H]+	200.7	32859911
AllCCS	[M+H-H2O]+	198.2	32859911
AllCCS	[M+NH4]+	203.0	32859911
AllCCS	[M+Na]+	203.7	32859911
AllCCS	[M-H]-	198.1	32859911
AllCCS	[M+Na-2H]-	198.4	32859911
AllCCS	[M+HCOO]-	198.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Rhamnorobin	CC(O)C1OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O	6018.1	Standard polar	33892256
alpha-Rhamnorobin	CC(O)C1OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O	3776.5	Standard non polar	33892256
alpha-Rhamnorobin	CC(O)C1OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O	4120.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Rhamnorobin,1TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4118.0	Semi standard non polar	33892256
alpha-Rhamnorobin,1TMS,isomer #2	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4075.0	Semi standard non polar	33892256
alpha-Rhamnorobin,1TMS,isomer #3	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4056.5	Semi standard non polar	33892256
alpha-Rhamnorobin,1TMS,isomer #4	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O	4091.7	Semi standard non polar	33892256
alpha-Rhamnorobin,1TMS,isomer #5	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	4091.6	Semi standard non polar	33892256
alpha-Rhamnorobin,1TMS,isomer #6	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	4093.1	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4041.2	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #10	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O	3971.4	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #11	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3977.3	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #12	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3968.8	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #13	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	4015.5	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #14	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	4016.4	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #15	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4039.6	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #2	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4030.7	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #3	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O	4036.7	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #4	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	4079.9	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #5	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	4080.6	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #6	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	3984.9	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #7	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O	4040.3	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #8	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	4009.3	Semi standard non polar	33892256
alpha-Rhamnorobin,2TMS,isomer #9	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	4009.7	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	3939.9	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #10	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3982.5	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #11	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O	3936.6	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #12	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3898.4	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #13	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3886.0	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #14	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3918.5	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #15	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3918.0	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #16	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3906.2	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #17	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3870.3	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #18	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3859.0	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #19	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3894.5	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #2	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O	3955.6	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #20	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3923.5	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #3	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3961.2	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #4	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3947.4	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #5	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O	3905.4	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #6	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3957.1	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #7	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3940.1	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #8	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3958.1	Semi standard non polar	33892256
alpha-Rhamnorobin,3TMS,isomer #9	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3944.6	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O	3881.0	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #10	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3876.1	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #11	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3865.9	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #12	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3856.0	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #13	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3809.0	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #14	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3841.9	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #15	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3804.8	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #2	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3864.2	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #3	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3845.2	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #4	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3878.6	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #5	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3872.2	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #6	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3878.2	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #7	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3842.5	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #8	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3824.4	Semi standard non polar	33892256
alpha-Rhamnorobin,4TMS,isomer #9	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3881.8	Semi standard non polar	33892256
alpha-Rhamnorobin,5TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3845.0	Semi standard non polar	33892256
alpha-Rhamnorobin,5TMS,isomer #2	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3837.1	Semi standard non polar	33892256
alpha-Rhamnorobin,5TMS,isomer #3	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3787.6	Semi standard non polar	33892256
alpha-Rhamnorobin,5TMS,isomer #4	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3826.2	Semi standard non polar	33892256
alpha-Rhamnorobin,5TMS,isomer #5	CC(O[Si](C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3796.8	Semi standard non polar	33892256
alpha-Rhamnorobin,5TMS,isomer #6	CC(O)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3797.6	Semi standard non polar	33892256
alpha-Rhamnorobin,6TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3770.0	Semi standard non polar	33892256
alpha-Rhamnorobin,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4382.5	Semi standard non polar	33892256
alpha-Rhamnorobin,1TBDMS,isomer #2	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4339.1	Semi standard non polar	33892256
alpha-Rhamnorobin,1TBDMS,isomer #3	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4339.1	Semi standard non polar	33892256
alpha-Rhamnorobin,1TBDMS,isomer #4	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O	4344.7	Semi standard non polar	33892256
alpha-Rhamnorobin,1TBDMS,isomer #5	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4375.3	Semi standard non polar	33892256
alpha-Rhamnorobin,1TBDMS,isomer #6	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4375.3	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4523.5	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #10	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O	4485.6	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #11	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4479.2	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #12	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4469.3	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #13	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4515.8	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #14	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4512.7	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #15	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4512.1	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4505.6	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O	4532.8	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4562.3	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4555.1	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #6	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4497.4	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #7	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O	4535.0	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #8	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4504.5	Semi standard non polar	33892256
alpha-Rhamnorobin,2TBDMS,isomer #9	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4497.9	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4609.5	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4636.9	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #11	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O	4650.0	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #12	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4597.5	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #13	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4586.5	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #14	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4673.3	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #15	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4675.8	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #16	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4603.5	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #17	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4592.0	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #18	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4581.7	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #19	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4561.7	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O	4683.7	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #20	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4627.9	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4644.2	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4631.1	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O	4607.7	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4608.1	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4592.2	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4657.6	Semi standard non polar	33892256
alpha-Rhamnorobin,3TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4645.4	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O	4733.3	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4740.5	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #11	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4745.5	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #12	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4734.0	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #13	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4649.8	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #14	CC(O)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4779.8	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #15	CC(O)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4660.8	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4689.9	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4678.4	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4790.2	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4785.0	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4710.1	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4698.7	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4688.6	Semi standard non polar	33892256
alpha-Rhamnorobin,4TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C1OC(OC2=CC(O)=C3C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4651.4	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 - alpha-Rhamnorobin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9001100000-852c7e00a82640f7d2f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Rhamnorobin GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4911026000-056c68f18108ce31b3f4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Rhamnorobin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Rhamnorobin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 10V, Positive-QTOF	splash10-00li-1090600000-f038559bf10e536424e5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 20V, Positive-QTOF	splash10-00kr-0090000000-811c636ab8adef65bdc6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 40V, Positive-QTOF	splash10-014r-5490000000-60d932a69dee97caa492	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 10V, Negative-QTOF	splash10-001r-0162900000-6528119fd51358111e52	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 20V, Negative-QTOF	splash10-000i-0190200000-0933ae14675ec1047533	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 40V, Negative-QTOF	splash10-00kr-1490000000-a0d0566f0537369bb606	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 10V, Negative-QTOF	splash10-001i-0000900000-ddef8c7c5c530efc78a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 20V, Negative-QTOF	splash10-001i-0031900000-b2b950cbb8136a4c1efe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 40V, Negative-QTOF	splash10-0fsm-4392300000-8a1c617f4790ec65b400	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 10V, Positive-QTOF	splash10-001i-0000900000-509ee28ef47ce2bd195a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 20V, Positive-QTOF	splash10-001i-0000900000-9642000ac1c130e751ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Rhamnorobin 40V, Positive-QTOF	splash10-000t-2091500000-7c1410a717990c2bc680	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

FDB000635

KNApSAcK ID

C00020271

Chemspider ID

35013064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73715454

PDB ID

Not Available

ChEBI ID

142253

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for alpha-Rhamnorobin (HMDB0029501)

MOL for HMDB0029501 (alpha-Rhamnorobin)

3D MOL for HMDB0029501 (alpha-Rhamnorobin)

3D SDF for HMDB0029501 (alpha-Rhamnorobin)

3D-SDF for HMDB0029501 (alpha-Rhamnorobin)

PDB for HMDB0029501 (alpha-Rhamnorobin)

3D PDB for HMDB0029501 (alpha-Rhamnorobin)

SMILES for HMDB0029501 (alpha-Rhamnorobin)

INCHI for HMDB0029501 (alpha-Rhamnorobin)

Structure for HMDB0029501 (alpha-Rhamnorobin)

3D Structure for HMDB0029501 (alpha-Rhamnorobin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra