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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:33:58 UTC

Update Date

2021-09-24 11:33:58 UTC

HMDB ID

HMDB0304673

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eriodictyol-8-C-glucoside

Description

Eriodictyol-8-C-glucoside belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Thus, eriodictyol-8-C-glucoside is considered to be a flavonoid. Based on a literature review very few articles have been published on Eriodictyol-8-C-glucoside.

Structure

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

  Mrv1652301212022263D          

 32 35  0  0  0  0            999 V2000
    4.1276    0.7006    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    1.8754    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.5975   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -3.8291   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -1.6120   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    0.3120   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.5233    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    2.9561    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    2.8055   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -3.9457   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -2.7091   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -2.9385   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -0.7736    0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8950    0.4825    0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9777   -2.8865   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.6186   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    1.8899    0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9675    2.0354   -0.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1216    0.8339    0.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3029   -1.7323   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -0.4665    0.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7260   -0.9886    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    4.1663    0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    3.8818   -0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -5.0762   -1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -2.6435   -1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -4.0067   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    2.7223    1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    2.2813   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.0518    1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -0.7308    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.3502   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
 14  6  1  6  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 28  1  1  0  0  0
 18 19  1  0  0  0  0
 18 29  1  6  0  0  0
 19 21  1  0  0  0  0
 19 30  1  1  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END

HMDB0304673
     RDKit          3D
Eriodictyol-8-C-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.6163    4.0864    0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    2.9412    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    1.8693    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    0.6176    1.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6640   -0.4517    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -0.6591    1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -1.5884    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -2.3598    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532   -3.3207   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.1712   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -2.9646   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.2234   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    0.7461    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.5793   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    2.6963   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    3.5532   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    4.6782   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    3.2447   -2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    2.1110   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    1.9162   -3.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.2791   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.1387   -0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3668   -0.7135    0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -1.8130    0.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9819   -2.3412    1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -1.3272    2.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -1.6982   -0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0589   -2.7216   -0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -0.4119   -0.6664 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2592    0.0474   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    0.6894   -0.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4074    1.8712   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    2.2588    2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781    1.6616    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    0.3462    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.0612    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -1.7489    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930   -3.4298    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -3.6619   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.0933   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    5.1035   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    3.9188   -3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.1210   -3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -0.4096   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -2.6144   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.6971    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -3.1517    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -0.8584    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.8332    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -2.7790   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -0.5155   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -0.6848    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    0.8877    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.9412   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 15  2  1  0
 31 22  1  0
 12  5  1  0
 21 14  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  6
 24 45  1  6
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  1
 32 54  1  0
M  END

  Mrv1652301212022263D          

 32 35  0  0  0  0            999 V2000
    4.1276    0.7006    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    1.8754    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.5975   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -3.8291   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -1.6120   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    0.3120   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.5233    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    2.9561    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    2.8055   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -3.9457   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -2.7091   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -2.9385   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -0.7736    0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8950    0.4825    0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9777   -2.8865   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.6186   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    1.8899    0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9675    2.0354   -0.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1216    0.8339    0.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3029   -1.7323   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -0.4665    0.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7260   -0.9886    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    4.1663    0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    3.8818   -0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -5.0762   -1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -2.6435   -1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -4.0067   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    2.7223    1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    2.2813   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.0518    1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -0.7308    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.3502   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
 14  6  1  6  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 28  1  1  0  0  0
 18 19  1  0  0  0  0
 18 29  1  6  0  0  0
 19 21  1  0  0  0  0
 19 30  1  1  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304673

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-4,13-14,17-19,21-26,28-30H,5-6H2/t13-,14+,17+,18-,19+,21-/m0/s1

> <INCHI_KEY>
CMVYWFJFAHQVQP-VHLXACGYSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.396

> <EXACT_MASS>
450.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.23777394467579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.22577817633333408

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.010184565079319

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.453718858069355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.644730893157128

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999995

> <JCHEM_REFRACTIVITY>
106.38899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304673
     RDKit          3D
Eriodictyol-8-C-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.6163    4.0864    0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    2.9412    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    1.8693    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    0.6176    1.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6640   -0.4517    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -0.6591    1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -1.5884    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -2.3598    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532   -3.3207   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.1712   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -2.9646   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.2234   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    0.7461    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.5793   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    2.6963   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    3.5532   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    4.6782   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    3.2447   -2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    2.1110   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    1.9162   -3.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.2791   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.1387   -0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3668   -0.7135    0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -1.8130    0.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9819   -2.3412    1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -1.3272    2.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -1.6982   -0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0589   -2.7216   -0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -0.4119   -0.6664 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2592    0.0474   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    0.6894   -0.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4074    1.8712   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    2.2588    2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781    1.6616    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    0.3462    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.0612    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -1.7489    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930   -3.4298    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -3.6619   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.0933   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    5.1035   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    3.9188   -3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.1210   -3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -0.4096   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -2.6144   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.6971    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -3.1517    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -0.8584    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.8332    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -2.7790   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -0.5155   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -0.6848    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    0.8877    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.9412   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 15  2  1  0
 31 22  1  0
 12  5  1  0
 21 14  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  6
 24 45  1  6
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  1
 32 54  1  0
M  END

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       4.128   0.701   1.503  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.817   1.875   1.665  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.883   1.597  -0.280  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.098  -3.829  -1.372  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.150  -1.612  -0.629  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.311   0.312  -0.216  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.141   0.523   0.528  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.539   2.956   0.832  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.574   2.805  -0.133  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.300  -3.946  -1.278  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.717  -2.709  -0.933  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.430  -2.938  -0.560  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.455  -0.774   0.439  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.895   0.483   0.247  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.978  -2.886  -0.728  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.076  -1.619  -0.375  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.418   1.890   0.069  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.968   2.035  -0.163  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.122   0.834   0.230  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.303  -1.732  -0.279  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.816  -0.467   0.130  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.726  -0.989   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.213   4.166   0.958  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.283   3.882  -0.980  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.919  -5.076  -1.728  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.105  -2.644  -1.051  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.998  -4.007  -0.373  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.887   2.722   1.104  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.698   2.281  -1.528  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.729   1.052   1.547  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.086  -0.731   0.259  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.059  -0.350  -0.513  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    7    9                                                       
CONECT    4   10   11                                                       
CONECT    5   12   13                                                       
CONECT    6   14   22                                                       
CONECT    7    1    3   13                                                  
CONECT    8    2    9   23                                                  
CONECT    9    3    8   24                                                  
CONECT   10    4   15   25                                                  
CONECT   11    4   16   26                                                  
CONECT   12    5   15   27                                                  
CONECT   13    5    7   31                                                  
CONECT   14    6   17   32                                                  
CONECT   15   10   12   20                                                  
CONECT   16   11   20   21                                                  
CONECT   17   14   18   28                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   21   30                                                  
CONECT   20   15   16   31                                                  
CONECT   21   16   19   32                                                  
CONECT   22    6                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   13   20                                                       
CONECT   32   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0304673
HETATM    1  O1  UNL     1      -2.616   4.086   0.781  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.136   2.941   0.681  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.619   1.869   1.537  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.774   0.618   1.508  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.664  -0.452   1.004  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.836  -0.659   1.740  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.781  -1.588   1.386  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.598  -2.360   0.276  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.553  -3.321  -0.110  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.452  -2.171  -0.461  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.269  -2.965  -1.600  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.482  -1.223  -0.105  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.524   0.746   0.924  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.273   1.579  -0.150  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.086   2.696  -0.296  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.880   3.553  -1.361  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.638   4.678  -1.571  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.149   3.245  -2.250  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.965   2.111  -2.088  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.911   1.916  -3.054  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.752   1.279  -1.020  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.664   0.139  -0.777  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.367  -0.713   0.204  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.198  -1.813   0.296  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.982  -2.341   1.725  1.00  0.00           C  
HETATM   26  O8  UNL     1       2.294  -1.327   2.597  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.609  -1.698  -0.042  1.00  0.00           C  
HETATM   28  O9  UNL     1       4.059  -2.722  -0.869  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.062  -0.412  -0.666  1.00  0.00           C  
HETATM   30  O10 UNL     1       5.259   0.047  -0.036  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.076   0.689  -0.519  1.00  0.00           C  
HETATM   32  O11 UNL     1       3.407   1.871  -1.063  1.00  0.00           O  
HETATM   33  H1  UNL     1      -2.722   2.259   2.583  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.678   1.662   1.215  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.584   0.346   2.592  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.046  -0.061   2.646  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.691  -1.749   1.976  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.393  -3.430   0.439  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.978  -3.662  -1.852  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.586  -1.093  -0.696  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.370   5.103  -1.130  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.295   3.919  -3.076  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.488   1.121  -3.168  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.779  -0.410  -1.757  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.718  -2.614  -0.351  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.948  -2.697   1.764  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.735  -3.152   1.829  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.093  -0.858   2.276  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.216  -1.833   0.906  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.057  -2.779  -0.865  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.341  -0.515  -1.725  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.523  -0.685   0.568  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.983   0.888   0.664  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.302   1.941  -1.458  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   33   34
CONECT    4    5   13   35
CONECT    5    6    6   12
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   40
CONECT   13   14
CONECT   14   15   15   21
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   41
CONECT   18   19   42
CONECT   19   20   21   21
CONECT   20   43
CONECT   21   22
CONECT   22   23   31   44
CONECT   23   24
CONECT   24   25   27   45
CONECT   25   26   46   47
CONECT   26   48
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   53
CONECT   32   54
END

HMDB0304673
     RDKit          3D
Eriodictyol-8-C-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.6163    4.0864    0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    2.9412    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    1.8693    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    0.6176    1.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6640   -0.4517    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -0.6591    1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -1.5884    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -2.3598    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532   -3.3207   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.1712   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -2.9646   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.2234   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    0.7461    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.5793   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    2.6963   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    3.5532   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    4.6782   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    3.2447   -2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    2.1110   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    1.9162   -3.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.2791   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.1387   -0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3668   -0.7135    0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -1.8130    0.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9819   -2.3412    1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -1.3272    2.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -1.6982   -0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0589   -2.7216   -0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -0.4119   -0.6664 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2592    0.0474   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    0.6894   -0.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4074    1.8712   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    2.2588    2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781    1.6616    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    0.3462    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.0612    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -1.7489    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930   -3.4298    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -3.6619   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -1.0933   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    5.1035   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    3.9188   -3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.1210   -3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -0.4096   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -2.6144   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.6971    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -3.1517    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -0.8584    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.8332    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -2.7790   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -0.5155   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -0.6848    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    0.8877    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.9412   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 15  2  1  0
 31 22  1  0
 12  5  1  0
 21 14  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  6
 24 45  1  6
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  1
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₁

Average Molecular Weight

450.396

Monoisotopic Molecular Weight

450.116211528

IUPAC Name

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H22O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-4,13-14,17-19,21-26,28-30H,5-6H2/t13-,14+,17+,18-,19+,21-/m0/s1

InChI Key

CMVYWFJFAHQVQP-VHLXACGYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
Chromane
Benzopyran
1-benzopyran
Catechol
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Ether
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304673)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.17	ALOGPS
logP	-0.23	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.39 m³·mol⁻¹	ChemAxon
Polarizability	42.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	207.615	32859911
AllCCS	[M+H-H2O]+	205.119	32859911
AllCCS	[M+Na]+	210.568	32859911
AllCCS	[M+NH4]+	209.911	32859911
AllCCS	[M-H]-	205.882	32859911
AllCCS	[M+Na-2H]-	206.651	32859911
AllCCS	[M+HCOO]-	207.656	32859911
DeepCCS	[M+H]+	200.542	30932474
DeepCCS	[M-H]-	198.646	30932474
DeepCCS	[M-2H]-	231.887	30932474
DeepCCS	[M+Na]+	206.155	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eriodictyol-8-C-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3923.9	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3824.1	Standard non polar	33892256
Eriodictyol-8-C-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5142.8	Standard polar	33892256
Eriodictyol-8-C-glucoside,4TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)C[C@@H](C1=CC=C(O)C(O)=C1)O2	3827.9	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,4TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)C[C@@H](C1=CC=C(O)C(O)=C1)O2	3766.9	Standard non polar	33892256
Eriodictyol-8-C-glucoside,4TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)C[C@@H](C1=CC=C(O)C(O)=C1)O2	4797.6	Standard polar	33892256
Eriodictyol-8-C-glucoside,4TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3848.7	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,4TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3812.0	Standard non polar	33892256
Eriodictyol-8-C-glucoside,4TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4761.4	Standard polar	33892256
Eriodictyol-8-C-glucoside,4TMS,isomer #43	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	3827.5	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,4TMS,isomer #43	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	3845.9	Standard non polar	33892256
Eriodictyol-8-C-glucoside,4TMS,isomer #43	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	4811.5	Standard polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #36	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)C[C@@H](C1=CC=C(O)C(O)=C1)O2	3787.2	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #36	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)C[C@@H](C1=CC=C(O)C(O)=C1)O2	3760.4	Standard non polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #36	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C2=C1C(=O)C[C@@H](C1=CC=C(O)C(O)=C1)O2	4515.1	Standard polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #39	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	3791.2	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #39	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	3793.4	Standard non polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #39	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	4581.0	Standard polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #42	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	3817.8	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #42	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	3837.7	Standard non polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #42	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	4535.4	Standard polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #45	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3842.0	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #45	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3814.7	Standard non polar	33892256
Eriodictyol-8-C-glucoside,5TMS,isomer #45	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4532.9	Standard polar	33892256
Eriodictyol-8-C-glucoside,6TMS,isomer #22	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	3780.1	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,6TMS,isomer #22	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	3769.7	Standard non polar	33892256
Eriodictyol-8-C-glucoside,6TMS,isomer #22	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O	4312.7	Standard polar	33892256
Eriodictyol-8-C-glucoside,6TMS,isomer #25	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3794.3	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,6TMS,isomer #25	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3764.7	Standard non polar	33892256
Eriodictyol-8-C-glucoside,6TMS,isomer #25	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4323.6	Standard polar	33892256
Eriodictyol-8-C-glucoside,6TMS,isomer #26	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3837.9	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,6TMS,isomer #26	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	3804.9	Standard non polar	33892256
Eriodictyol-8-C-glucoside,6TMS,isomer #26	C[Si](C)(C)OC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1O[Si](C)(C)C	4279.7	Standard polar	33892256
Eriodictyol-8-C-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4566.9	Semi standard non polar	33892256
Eriodictyol-8-C-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4469.2	Standard non polar	33892256
Eriodictyol-8-C-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5164.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictyol-8-C-glucoside 10V, Positive-QTOF	splash10-0udi-0000900000-544f8fdc0eff0e723cdc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictyol-8-C-glucoside 20V, Positive-QTOF	splash10-0gba-0409600000-db43055722c817bcdc64	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictyol-8-C-glucoside 40V, Positive-QTOF	splash10-014i-0309000000-53442e4834b32d3ab50c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictyol-8-C-glucoside 10V, Negative-QTOF	splash10-0002-0000900000-6ceaa319f9881ee204c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictyol-8-C-glucoside 20V, Negative-QTOF	splash10-01ot-0017900000-89832b8d61b16f694748	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eriodictyol-8-C-glucoside 40V, Negative-QTOF	splash10-000i-0931000000-4e77a6864694381c5f62	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58802169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122221847

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 Eriodictyol-8-C-glucoside (HMDB0304673)

MOL for HMDB0304673 (Eriodictyol-8-C-glucoside)

3D MOL for HMDB0304673 (Eriodictyol-8-C-glucoside)

3D SDF for HMDB0304673 (Eriodictyol-8-C-glucoside)

3D-SDF for HMDB0304673 (Eriodictyol-8-C-glucoside)

PDB for HMDB0304673 (Eriodictyol-8-C-glucoside)

3D PDB for HMDB0304673 (Eriodictyol-8-C-glucoside)

SMILES for HMDB0304673 (Eriodictyol-8-C-glucoside)

INCHI for HMDB0304673 (Eriodictyol-8-C-glucoside)

Structure for HMDB0304673 (Eriodictyol-8-C-glucoside)

3D Structure for HMDB0304673 (Eriodictyol-8-C-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra