NP-MRD: Showing NP-Card for Catechin 3-rhamnoside (NP0140643)

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Record Information

Version

2.0

Created at

2022-06-29 21:44:35 UTC

Updated at

2022-06-29 21:44:35 UTC

NP-MRD ID

NP0140643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Catechin 3-rhamnoside

Description

Catechin 3-o-alpha-l-rhamnoside 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. Catechin 3-rhamnoside is found in Carallia brachiata, Cistus incanus, Excoecaria agallocha, Koompassia malaccensis, Osyris alba, Quercus glauca, Quercus miyagii and Rhizophora stylosa. Catechin 3-rhamnoside was first documented in 2012 (PMID: 22587796). Based on a literature review very few articles have been published on Catechin 3-o-alpha-l-rhamnoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652306292223442D          

 31 34  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 14 27  1  0  0  0  0
 12 28  1  0  0  0  0
  5 29  1  6  0  0  0
  4 30  1  6  0  0  0
  3 31  1  1  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.9261   -0.0664   -2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    0.4986   -1.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7947   -0.5210   -0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -0.0520    0.2113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6359   -0.0702   -0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -0.8301   -0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6006   -2.0351   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -2.8471   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -4.2104   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -4.8229   -1.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -4.9325   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -4.3768    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -5.1525    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106   -3.0348    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -2.2992   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -0.9475    0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.1241   -0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8012    1.2449    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    2.3173   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    3.6303   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    3.8694    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    5.2044    1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    2.8047    1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    3.0410    3.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.5040    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    1.3951    0.6369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3227    1.5361    1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    1.6761    0.7865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9276    0.9178    1.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882    1.4932   -0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1362    2.7080   -1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -0.8639   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    0.7743   -3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.4414   -3.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    0.9325   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.6418    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.2669    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -1.7143   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -2.6301   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -4.3812   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -5.9952   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -5.6163    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -2.5677    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.1917   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    2.2021   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    4.4707   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    5.4934    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    3.9377    3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    0.6962    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    2.1211   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    0.9743    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    2.7785    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009    0.1154    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.1071   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    3.1890   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 25  2  0
 25 23  1  0
 23 24  1  0
 23 21  2  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 17  6  1  0
 19 18  1  0
 15  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  4 36  1  1
  6 37  1  1
  7 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  6
 25 49  1  0
 24 48  1  0
 22 47  1  0
 20 46  1  0
 19 45  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  1
 29 53  1  0
 30 54  1  1
 31 55  1  0
M  END

  Mrv1652306292223442D          

 31 34  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 14 27  1  0  0  0  0
 12 28  1  0  0  0  0
  5 29  1  6  0  0  0
  4 30  1  6  0  0  0
  3 31  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-6,8,16-28H,7H2,1H3/t8-,16-,17-,18+,19+,20+,21-/m0/s1

> <INCHI_KEY>
KYLFHITXPCWYAL-HLBABLIESA-N

> <FORMULA>
C21H24O10

> <MOLECULAR_WEIGHT>
436.413

> <EXACT_MASS>
436.136946973

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   14                                                            
CONECT   28   12                                                            
CONECT   29    5                                                            
CONECT   30    4                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
Catechin 3-O-a-L-rhamnoside	Generator
Catechin 3-O-α-L-rhamnoside	Generator

Chemical Formula

C₂₁H₂₄O₁₀

Average Mass

436.4130 Da

Monoisotopic Mass

436.13695 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-6,8,16-28H,7H2,1H3/t8-,16-,17-,18+,19+,20+,21-/m0/s1

InChI Key

KYLFHITXPCWYAL-HLBABLIESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Carallia brachiata	LOTUS Database	35616633
Cistus incanus	LOTUS Database	35616633
Excoecaria agallocha	LOTUS Database	35616633
Koompassia malaccensis	LOTUS Database	35616633
Osyris alba	LOTUS Database	35616633
Quercus glauca	LOTUS Database	35616633
Quercus miyagii	LOTUS Database	35616633
Rhizophora stylosa	LOTUS Database	35616633

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
Catechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan-3-ol
Flavan
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromane
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Polyol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00008843

Chemspider ID

10252477

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21626704

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ti HH, Lin LD, Ding WB, Wei XY: A new flavan-3-ol from Artocarpus nitidus subsp. lingnanensis. J Asian Nat Prod Res. 2012;14(6):555-8. doi: 10.1080/10286020.2012.680441. [PubMed:22587796 ]

Showing NP-Card for Catechin 3-rhamnoside (NP0140643)

MOL for NP0140643 (Catechin 3-rhamnoside)

3D MOL for NP0140643 (Catechin 3-rhamnoside)

3D SDF for NP0140643 (Catechin 3-rhamnoside)

3D-SDF for NP0140643 (Catechin 3-rhamnoside)

PDB for NP0140643 (Catechin 3-rhamnoside)

3D PDB for NP0140643 (Catechin 3-rhamnoside)

SMILES for NP0140643 (Catechin 3-rhamnoside)

INCHI for NP0140643 (Catechin 3-rhamnoside)

Structure for NP0140643 (Catechin 3-rhamnoside)

3D Structure for NP0140643 (Catechin 3-rhamnoside)