NP-MRD: Showing NP-Card for citrusin C (NP0031098)

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Record Information

Version

2.0

Created at

2021-06-19 22:16:33 UTC

Updated at

2021-06-29 23:59:29 UTC

NP-MRD ID

NP0031098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

citrusin C

Provided By

JEOL Database JEOL Logo

Description

Eugenyl glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. citrusin C is found in Aster koraiensis, Celosia argentea, Conyza bonariensis, Dalmatian sage, Eupatorium chinense, Eupatorium glehnii, Helichrysum arenarium, Meehania urticifolia, Monarda punctata, Morina nepalensis var. alba, Ocimum tenuiflorum, Oenanthe javanica, Pedicularis densispica, Perilla frutescens, Perilla frutescens var.forma viridis , Perovskia scrophularifolia, Picris conyzoides, Picris hieracioides, Pluchea indica, Scoparia dulcis and Sedum sarmentosum . citrusin C was first documented in 2003 (PMID: 16233510). Based on a literature review a small amount of articles have been published on Eugenyl glucoside (PMID: 33514072).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100163D          

 45 46  0  0  0  0            999 V2000
   -4.9040   -2.0632    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   -0.9085    3.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3367    3.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8660    0.7939    3.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    0.2225    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.6281    2.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    1.5924    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    1.9898    1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    1.2186    0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9359    0.1957    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.5880   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2536   -1.6955   -0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5923   -2.4626    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.2932   -1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3298   -0.4577   -2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.4367   -2.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7490    2.3203   -2.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.2017   -0.8443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6296    3.1858   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1900    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    3.1398    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    3.8017    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.7757    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.1757    4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -2.9287    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -0.8502    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    0.1906    4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.1310    3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.5422    4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.1938    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.7581   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -1.0644   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -1.2756    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -2.3726   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.8065    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.7102   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.2095   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.0495   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    3.1123   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.7576   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    3.4394   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    4.3355    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    4.5427   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    3.0988   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    2.1991    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  2  0  0  0  0
  2  1  2  3  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  4 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 20  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 14  1  0  0  0  0
 14 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  3  2  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
  6 30  1  0  0  0  0
  5 29  1  0  0  0  0
 23 45  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  2 26  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  9 31  1  6  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 16 38  1  6  0  0  0
 17 39  1  0  0  0  0
 18 40  1  1  0  0  0
 19 41  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 11 32  1  6  0  0  0
 13 35  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -4.9040   -2.0632    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   -0.9085    3.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3367    3.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    0.7939    3.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    0.2225    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.6281    2.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    1.5924    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    1.9898    1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    1.2186    0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9359    0.1957    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.5880   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2536   -1.6955   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -2.4626    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.2932   -1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3298   -0.4577   -2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.4367   -2.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7490    2.3203   -2.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.2017   -0.8443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6296    3.1858   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1900    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    3.1398    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    3.8017    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.7757    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.1757    4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -2.9287    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -0.8502    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    0.1906    4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.1310    3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.5422    4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.1938    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.7581   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -1.0644   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -1.2756    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -2.3726   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.8065    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.7102   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.2095   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.0495   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    3.1123   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.7576   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    3.4394   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    4.3355    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    4.5427   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    3.0988   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    2.1991    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  2  0
  2  1  2  3
  7  6  1  0
  6  5  2  0
  7  8  1  0
  4 23  2  0
 20 21  1  0
 21 22  1  0
 23 20  1  0
  4  3  1  0
  5  4  1  0
  9 18  1  0
 18 16  1  0
 16 14  1  0
 14 11  1  0
 11 10  1  0
 10  9  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
  3  2  1  0
 12 13  1  0
 11 12  1  0
  9  8  1  0
  6 30  1  0
  5 29  1  0
 23 45  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
  3 27  1  0
  3 28  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
  9 31  1  6
 14 36  1  1
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  1
 19 41  1  0
 12 33  1  0
 12 34  1  0
 11 32  1  6
 13 35  1  0
M  END


  Mrv1652306202100163D          

 45 46  0  0  0  0            999 V2000
   -4.9040   -2.0632    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   -0.9085    3.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3367    3.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8660    0.7939    3.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    0.2225    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.6281    2.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    1.5924    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    1.9898    1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    1.2186    0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9359    0.1957    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.5880   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2536   -1.6955   -0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5923   -2.4626    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.2932   -1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3298   -0.4577   -2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.4367   -2.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7490    2.3203   -2.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.2017   -0.8443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6296    3.1858   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1900    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    3.1398    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    3.8017    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.7757    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.1757    4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -2.9287    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -0.8502    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    0.1906    4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.1310    3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.5422    4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.1938    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.7581   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -1.0644   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -1.2756    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -2.3726   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.8065    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.7102   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.2095   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.0495   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    3.1123   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.7576   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    3.4394   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    4.3355    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    4.5427   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    3.0988   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    2.1991    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  2  0  0  0  0
  2  1  2  3  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  4 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 20  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 14  1  0  0  0  0
 14 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  3  2  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
  6 30  1  0  0  0  0
  5 29  1  0  0  0  0
 23 45  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  2 26  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  9 31  1  6  0  0  0
 14 36  1  1  0  0  0
 15 37  1  0  0  0  0
 16 38  1  6  0  0  0
 17 39  1  0  0  0  0
 18 40  1  1  0  0  0
 19 41  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 11 32  1  6  0  0  0
 13 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC([H])([H])[H])C([H])=C(C([H])=C2[H])C([H])([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
VADSVXSGIFBZLI-IBEHDNSVSA-N

> <FORMULA>
C16H22O7

> <MOLECULAR_WEIGHT>
326.345

> <EXACT_MASS>
326.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.648747021951955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.34251186833333347

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043729441886

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20001489975382

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
80.9338

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -4.9040   -2.0632    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   -0.9085    3.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3367    3.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    0.7939    3.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    0.2225    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.6281    2.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    1.5924    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    1.9898    1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    1.2186    0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9359    0.1957    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.5880   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2536   -1.6955   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -2.4626    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.2932   -1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3298   -0.4577   -2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.4367   -2.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7490    2.3203   -2.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.2017   -0.8443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6296    3.1858   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1900    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    3.1398    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    3.8017    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.7757    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.1757    4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -2.9287    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -0.8502    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    0.1906    4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.1310    3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.5422    4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.1938    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.7581   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -1.0644   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -1.2756    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -2.3726   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.8065    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.7102   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.2095   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.0495   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    3.1123   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.7576   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    3.4394   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    4.3355    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    4.5427   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    3.0988   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    2.1991    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  2  0
  2  1  2  3
  7  6  1  0
  6  5  2  0
  7  8  1  0
  4 23  2  0
 20 21  1  0
 21 22  1  0
 23 20  1  0
  4  3  1  0
  5  4  1  0
  9 18  1  0
 18 16  1  0
 16 14  1  0
 14 11  1  0
 11 10  1  0
 10  9  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
  3  2  1  0
 12 13  1  0
 11 12  1  0
  9  8  1  0
  6 30  1  0
  5 29  1  0
 23 45  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
  3 27  1  0
  3 28  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
  9 31  1  6
 14 36  1  1
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  1
 19 41  1  0
 12 33  1  0
 12 34  1  0
 11 32  1  6
 13 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.904  -2.063   3.796  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.699  -0.909   3.148  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.154   0.337   3.788  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.866   0.794   3.143  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.645   0.223   3.529  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.457   0.628   2.926  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.491   1.592   1.921  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.696   1.990   1.362  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.988   1.219   0.184  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.936   0.196   0.513  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.317  -0.588  -0.634  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.254  -1.696  -0.140  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.592  -2.463   0.870  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.998   0.293  -1.687  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.330  -0.458  -2.855  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.061   1.437  -2.076  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.749   2.320  -2.977  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.584   2.202  -0.844  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.630   3.186  -1.280  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.695   2.190   1.523  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.595   3.140   0.539  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.796   3.802   0.157  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.882   1.776   2.134  0.00  0.00           C+0
HETATM   24  H   UNK     0      -4.679  -2.176   4.852  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.301  -2.929   3.274  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.943  -0.850   2.090  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.984   0.191   4.863  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.907   1.131   3.713  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.617  -0.542   4.303  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.490   0.194   3.234  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.078   0.758  -0.230  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.415  -1.064  -1.041  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.158  -1.276   0.313  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.543  -2.373  -0.949  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.220  -1.807   1.490  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.933   0.710  -1.291  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.585   0.210  -3.526  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.205   1.050  -2.643  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.176   3.112  -3.040  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.419   2.758  -0.401  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.116   3.439  -0.483  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.240   4.335   1.003  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.539   4.543  -0.606  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.507   3.099  -0.289  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.839   2.199   1.846  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    1    3   26                                                  
CONECT    3    4    2   27   28                                             
CONECT    4   23    3    5                                                  
CONECT    5    6    4   29                                                  
CONECT    6    7    5   30                                                  
CONECT    7   20    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9   18   10    8   31                                             
CONECT   10   11    9                                                       
CONECT   11   14   10   12   32                                             
CONECT   12   13   11   33   34                                             
CONECT   13   12   35                                                       
CONECT   14   16   11   15   36                                             
CONECT   15   14   37                                                       
CONECT   16   18   14   17   38                                             
CONECT   17   16   39                                                       
CONECT   18    9   16   19   40                                             
CONECT   19   18   41                                                       
CONECT   20    7   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   42   43   44                                             
CONECT   23    4   20   45                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
   -4.9040   -2.0632    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   -0.9085    3.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.3367    3.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    0.7939    3.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    0.2225    3.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.6281    2.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    1.5924    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    1.9898    1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    1.2186    0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9359    0.1957    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.5880   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2536   -1.6955   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -2.4626    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.2932   -1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3298   -0.4577   -2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.4367   -2.0763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7490    2.3203   -2.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.2017   -0.8443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6296    3.1858   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1900    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    3.1398    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    3.8017    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    1.7757    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.1757    4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014   -2.9287    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -0.8502    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    0.1906    4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.1310    3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.5422    4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.1938    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.7581   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -1.0644   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -1.2756    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -2.3726   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.8065    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.7102   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.2095   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.0495   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    3.1123   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.7576   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    3.4394   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    4.3355    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    4.5427   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    3.0988   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    2.1991    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  2  0
  2  1  2  3
  7  6  1  0
  6  5  2  0
  7  8  1  0
  4 23  2  0
 20 21  1  0
 21 22  1  0
 23 20  1  0
  4  3  1  0
  5  4  1  0
  9 18  1  0
 18 16  1  0
 16 14  1  0
 14 11  1  0
 11 10  1  0
 10  9  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
  3  2  1  0
 12 13  1  0
 11 12  1  0
  9  8  1  0
  6 30  1  0
  5 29  1  0
 23 45  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
  3 27  1  0
  3 28  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
  9 31  1  6
 14 36  1  1
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  1
 19 41  1  0
 12 33  1  0
 12 34  1  0
 11 32  1  6
 13 35  1  0
M  END

View in JSmol

Synonyms

Value	Source
Eugenyl Beta-D-glucopyranoside	ChEMBL
Eugenyl b-D-glucopyranoside	Generator
Eugenyl β-D-glucopyranoside	Generator

Chemical Formula

C₁₆H₂₂O₇

Average Mass

326.3450 Da

Monoisotopic Mass

326.13655 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC([H])([H])[H])C([H])=C(C([H])=C2[H])C([H])([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1

InChI Key

VADSVXSGIFBZLI-IBEHDNSVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aster koraiensis	LOTUS Database	35616633
Celosia argentea	LOTUS Database	35616633
Citrus limon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Conyza bonariensis	LOTUS Database	35616633
Dalmatian sage	-	KNApSAcK
Eupatorium chinense	LOTUS Database	35616633
Eupatorium glehnii	Plant	KNApSAcK
Helichrysum arenarium	LOTUS Database	35616633
Meehania urticifolia	LOTUS Database	35616633
Monarda punctata	LOTUS Database	35616633
Morina nepalensis var. alba	JEOL database	Teng, R. W., et al, Magn. Reson. Chem. 43, 92 (2005)
Ocimum tenuiflorum	LOTUS Database	35616633
Oenanthe javanica	LOTUS Database	35616633
Pedicularis densispica	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Perilla frutescens var.forma viridis	Plant	KNApSAcK
Perovskia scrophularifolia	Plant	KNApSAcK
Picris conyzoides	LOTUS Database	35616633
Picris hieracioides	LOTUS Database	35616633
Pluchea indica	LOTUS Database	35616633
Salvia officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Scoparia dulcis	LOTUS Database	35616633
Sedum sarmentosum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteromonocyclic 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
logP	0.38	ALOGPS
logP	0.34	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.93 m³·mol⁻¹	ChemAxon
Polarizability	33.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB006013

KNApSAcK ID

Not Available

Chemspider ID

2341384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dziadas M, Junka A, Jelen H: Human Saliva-Mediated Hydrolysis of Eugenyl-beta-D-Glucoside and Fluorescein-di-beta-D-Glucoside in In Vivo and In Vitro Models. Biomolecules. 2021 Jan 27;11(2). pii: biom11020172. doi: 10.3390/biom11020172. [PubMed:33514072 ]
Sato T, Takeuchi H, Takahashi K, Kurosu J, Yoshida K, Tsugane T, Shimura S, King K, Kirimura K: Selective alpha-glucosylation of eugenol by alpha-glucosyl transfer enzyme of Xanthomonas campestris WU-9701. J Biosci Bioeng. 2003;96(2):199-202. doi: 10.1016/s1389-1723(03)90127-7. [PubMed:16233510 ]
Teng, R. W., et al. (2005). Teng, R. W., et al, Magn. Reson. Chem. 43, 92 (2005). Mag. Reson. Chem..

Showing NP-Card for citrusin C (NP0031098)

MOL for NP0031098 (citrusin C)

3D MOL for NP0031098 (citrusin C)

3D SDF for NP0031098 (citrusin C)

3D-SDF for NP0031098 (citrusin C)

PDB for NP0031098 (citrusin C)

3D PDB for NP0031098 (citrusin C)

SMILES for NP0031098 (citrusin C)

INCHI for NP0031098 (citrusin C)

Structure for NP0031098 (citrusin C)

3D Structure for NP0031098 (citrusin C)