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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:17:54 UTC

Update Date

2021-09-24 01:17:54 UTC

HMDB ID

HMDB0303358

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ellagic acid 2-rhamnoside

Description

Ellagic acid 2-rhamnoside is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Ellagic acid 2-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ellagic acid 2-rhamnoside can be found in pomegranate, which makes ellagic acid 2-rhamnoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241218352D          

 32 36  0  0  0  0            999 V2000
    1.7857   -1.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    3.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -3.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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

HMDB0303358
     RDKit          3D
Ellagic acid 2-rhamnoside
 48 52  0  0  0  0  0  0  0  0999 V2000
   -5.4809   -0.5692    1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.4130    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    0.2126    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.0026   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.7417    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.4079    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.5008    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    1.2783    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    2.3068    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    3.4736    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.0794    0.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    0.8514    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    0.5861    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    1.6106    0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -0.7173    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284   -0.9184    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413   -1.7249    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -1.5060    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687   -2.5177    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -3.7043    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -2.3113    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -1.0879    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.8614    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -1.9624    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -0.0234    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.1980    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.4108   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -0.7010   -2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.3463   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723    1.9069   -2.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.4918   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677    1.3181    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574   -1.6207    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229   -0.2070    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    0.0277    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -1.3967    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.0818   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    2.5170    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    2.5611    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992   -1.8592    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -2.7653    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.9135   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8915   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -1.4844   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    2.1205   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    1.9785   -2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184   -0.1775   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    2.1051    0.7136 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 23  6  1  0
 25  8  2  0
 26 12  2  0
 26 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  7 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 24 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
 30 46  1  0
 31 47  1  0
 32 48  1  0
M  END


  Mrv0541 02241218352D          

 32 36  0  0  0  0            999 V2000
    1.7857   -1.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    3.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -3.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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>
HMDB0303358

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O12/c1-4-11(22)14(25)15(26)20(29-4)30-8-3-6-10-9-5(18(27)32-17(10)13(8)24)2-7(21)12(23)16(9)31-19(6)28/h2-4,11,14-15,20-26H,1H3

> <INCHI_KEY>
NLOYJHDXNPMFKW-UHFFFAOYSA-N

> <FORMULA>
C20H16O12

> <MOLECULAR_WEIGHT>
448.3338

> <EXACT_MASS>
448.064175976

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.995929584278024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,13,14-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.0947642913333337

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.58075294879775

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.829439061863225

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003788986294

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
101.20830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,13,14-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303358
     RDKit          3D
Ellagic acid 2-rhamnoside
 48 52  0  0  0  0  0  0  0  0999 V2000
   -5.4809   -0.5692    1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.4130    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    0.2126    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.0026   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.7417    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.4079    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.5008    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    1.2783    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    2.3068    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    3.4736    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.0794    0.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    0.8514    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    0.5861    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    1.6106    0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -0.7173    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284   -0.9184    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413   -1.7249    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -1.5060    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687   -2.5177    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -3.7043    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -2.3113    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -1.0879    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.8614    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -1.9624    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -0.0234    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.1980    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.4108   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -0.7010   -2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.3463   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723    1.9069   -2.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.4918   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677    1.3181    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574   -1.6207    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229   -0.2070    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    0.0277    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -1.3967    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.0818   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    2.5170    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    2.5611    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992   -1.8592    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -2.7653    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.9135   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8915   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -1.4844   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    2.1205   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    1.9785   -2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184   -0.1775   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    2.1051    0.7136 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 23  6  1  0
 25  8  2  0
 26 12  2  0
 26 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  7 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 24 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
 30 46  1  0
 31 47  1  0
 32 48  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       3.333  -2.692   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.999  -1.922   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.665  -2.692   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.665  -4.234   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.000   1.922   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.000   0.383   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.333  -0.386   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.333  -1.922   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.000  -2.692   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.666  -1.922   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.666  -0.386   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.665   0.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.999  -0.386   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.333   0.383   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.333   1.922   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.665   2.695   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.665   4.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.333   5.004   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.333   6.543   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.999  -1.922   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.665  -2.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.665  -4.234   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.333  -5.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.000  -4.234   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.666  -5.004   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.666  -6.543   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.665   5.004   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.999   4.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.999   2.695   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.665   1.922   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.999  -5.004   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.999   5.004   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3   25                                                       
CONECT    5    6                                                            
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   24                                                  
CONECT   10    3    9   11                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    8   20   22                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24    9   23   25                                                  
CONECT   25    4   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   18   27   29                                                  
CONECT   29   15   28   30                                                  
CONECT   30   29                                                            
CONECT   31   22                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0303358
HETATM    1  C1  UNL     1      -5.481  -0.569   1.950  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.641  -0.413   0.716  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.430   0.213   1.014  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.540  -0.003  -0.063  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.412   0.742   0.078  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.112   0.408   0.171  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.789   1.501   0.312  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.113   1.278   0.413  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.051   2.307   0.554  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.567   3.474   0.580  1.00  0.00           O  
HETATM   11  O4  UNL     1       4.337   2.079   0.652  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.835   0.851   0.623  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.165   0.586   0.723  1.00  0.00           C  
HETATM   14  O5  UNL     1       7.064   1.611   0.860  1.00  0.00           O  
HETATM   15  C10 UNL     1       6.660  -0.717   0.689  1.00  0.00           C  
HETATM   16  O6  UNL     1       8.028  -0.918   0.796  1.00  0.00           O  
HETATM   17  C11 UNL     1       5.741  -1.725   0.552  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.394  -1.506   0.448  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.469  -2.518   0.309  1.00  0.00           C  
HETATM   20  O7  UNL     1       3.917  -3.704   0.279  1.00  0.00           O  
HETATM   21  O8  UNL     1       2.177  -2.311   0.210  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.739  -1.088   0.243  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.356  -0.861   0.137  1.00  0.00           C  
HETATM   24  O9  UNL     1      -0.460  -1.962   0.003  1.00  0.00           O  
HETATM   25  C16 UNL     1       2.580  -0.023   0.378  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.953  -0.198   0.486  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.220   0.411  -1.371  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.791  -0.701  -2.001  1.00  0.00           O  
HETATM   29  C19 UNL     1      -4.350   1.346  -1.021  1.00  0.00           C  
HETATM   30  O11 UNL     1      -4.872   1.907  -2.161  1.00  0.00           O  
HETATM   31  C20 UNL     1      -5.380   0.492  -0.282  1.00  0.00           C  
HETATM   32  O12 UNL     1      -6.268   1.318   0.401  1.00  0.00           O  
HETATM   33  H1  UNL     1      -5.557  -1.621   2.293  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.523  -0.207   1.745  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.123   0.028   2.814  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.430  -1.397   0.246  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.416  -1.082  -0.114  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.420   2.517   0.339  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.727   2.561   0.886  1.00  0.00           H  
HETATM   40  H8  UNL     1       8.399  -1.859   0.773  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.097  -2.765   0.522  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.131  -2.913  -0.024  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.501   0.892  -2.053  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.198  -1.484  -1.970  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.973   2.121  -0.336  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.118   1.979  -2.827  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.918  -0.177  -0.967  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.734   2.105   0.714  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   31   36
CONECT    3    4
CONECT    4    5   27   37
CONECT    5    6
CONECT    6    7    7   23
CONECT    7    8   38
CONECT    8    9   25   25
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   26   26
CONECT   13   14   15   15
CONECT   14   39
CONECT   15   16   17
CONECT   16   40
CONECT   17   18   18   41
CONECT   18   19   26
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   23   25
CONECT   23   24
CONECT   24   42
CONECT   25   26
CONECT   27   28   29   43
CONECT   28   44
CONECT   29   30   31   45
CONECT   30   46
CONECT   31   32   47
CONECT   32   48
END

HMDB0303358
     RDKit          3D
Ellagic acid 2-rhamnoside
 48 52  0  0  0  0  0  0  0  0999 V2000
   -5.4809   -0.5692    1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.4130    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    0.2126    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.0026   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.7417    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.4079    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.5008    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    1.2783    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    2.3068    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    3.4736    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.0794    0.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    0.8514    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    0.5861    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    1.6106    0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -0.7173    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284   -0.9184    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413   -1.7249    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -1.5060    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687   -2.5177    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -3.7043    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -2.3113    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -1.0879    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.8614    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -1.9624    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -0.0234    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.1980    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.4108   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -0.7010   -2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.3463   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723    1.9069   -2.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.4918   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677    1.3181    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574   -1.6207    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5229   -0.2070    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    0.0277    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -1.3967    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.0818   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    2.5170    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    2.5611    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992   -1.8592    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -2.7653    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.9135   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8915   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -1.4844   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    2.1205   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    1.9785   -2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184   -0.1775   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    2.1051    0.7136 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 23  6  1  0
 25  8  2  0
 26 12  2  0
 26 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  7 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 24 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
 30 46  1  0
 31 47  1  0
 32 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ellagate 2-rhamnoside	Generator

Chemical Formula

C₂₀H₁₆O₁₂

Average Molecular Weight

448.3338

Monoisotopic Molecular Weight

448.064175976

IUPAC Name

7,13,14-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

Traditional Name

7,13,14-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H16O12/c1-4-11(22)14(25)15(26)20(29-4)30-8-3-6-10-9-5(18(27)32-17(10)13(8)24)2-7(21)12(23)16(9)31-19(6)28/h2-4,11,14-15,20-26H,1H3

InChI Key

NLOYJHDXNPMFKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Phenolic glycoside
7,8-dihydroxycoumarin
Hexose monosaccharide
Coumarin
Glycosyl compound
Isocoumarin
O-glycosyl compound
Benzopyran
2-benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pomegranate (FooDB: FOOD00151)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.24	ALOGPS
logP	1.09	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	5.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.21 m³·mol⁻¹	ChemAxon
Polarizability	41 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	197.612	32859911
AllCCS	[M+H-H2O]+	195.304	32859911
AllCCS	[M+Na]+	200.335	32859911
AllCCS	[M+NH4]+	199.73	32859911
AllCCS	[M-H]-	195.855	32859911
AllCCS	[M+Na-2H]-	195.769	32859911
AllCCS	[M+HCOO]-	195.826	32859911
DeepCCS	[M-2H]-	235.704	30932474
DeepCCS	[M+Na]+	211.482	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 10V, Positive-QTOF	splash10-0udj-0139700000-76a27408dfe9f7f0ad05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 20V, Positive-QTOF	splash10-0udi-0159100000-47831ed40653da86452f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 40V, Positive-QTOF	splash10-000i-2092000000-c5256dc0240d4f928ec3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 10V, Negative-QTOF	splash10-0udj-1114900000-12cfd7c64e852b06ee87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 20V, Negative-QTOF	splash10-0udi-2179300000-8d82d80c86295edc1df9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 40V, Negative-QTOF	splash10-0pb9-2092000000-aec3db786da353bd11cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 10V, Positive-QTOF	splash10-0udi-0009000000-49d4f264ad1b5c5b0fff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 20V, Positive-QTOF	splash10-0udi-0009000000-f6d4c71359f9778a80a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 40V, Positive-QTOF	splash10-0udu-9124000000-d0e4921363ac6530cfb4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 10V, Negative-QTOF	splash10-0002-0002900000-768d191fa1bb9367673f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 20V, Negative-QTOF	splash10-0udi-1039000000-7a4f4dd4ab7c23712149	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ellagic acid 2-rhamnoside 40V, Negative-QTOF	splash10-0fkd-1093000000-d9c387507ac22b5b34be	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011747

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67126095

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Ellagic acid 2-rhamnoside (HMDB0303358)

MOL for HMDB0303358 (Ellagic acid 2-rhamnoside)

3D MOL for HMDB0303358 (Ellagic acid 2-rhamnoside)

3D SDF for HMDB0303358 (Ellagic acid 2-rhamnoside)

3D-SDF for HMDB0303358 (Ellagic acid 2-rhamnoside)

PDB for HMDB0303358 (Ellagic acid 2-rhamnoside)

3D PDB for HMDB0303358 (Ellagic acid 2-rhamnoside)

SMILES for HMDB0303358 (Ellagic acid 2-rhamnoside)

INCHI for HMDB0303358 (Ellagic acid 2-rhamnoside)

Structure for HMDB0303358 (Ellagic acid 2-rhamnoside)

3D Structure for HMDB0303358 (Ellagic acid 2-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra