NP-MRD: Showing NP-Card for methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate (NP0329103)

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Record Information

Version

2.0

Created at

2022-09-12 13:10:14 UTC

Updated at

2022-09-12 13:10:14 UTC

NP-MRD ID

NP0329103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

Description

3,5-Dimethoxy-4-[(alpha-L-rhamnopyranosyl)oxy]benzoic acid methyl ester 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. methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate is found in Fagraea gracilipes. Based on a literature review very few articles have been published on 3,5-Dimethoxy-4-[(alpha-L-rhamnopyranosyl)oxy]benzoic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215102D          

 25 26  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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  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   -1.2375    0.0000 C   0  0  0  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 O   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
   -0.7145   -2.8875    0.0000 C   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
    0.0000   -4.1250    0.0000 C   0  0  2  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
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
  5 25  1  0  0  0  0
M  END

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    6.7440   -0.1810    1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.2961    1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.0417    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    0.4613   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.1057   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    0.2152   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334    0.0606   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    0.4056   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    0.8892   -3.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -0.4101   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.5625   -0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.4720   -0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4705    0.0197    0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.6748    0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3268   -1.2718    1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    0.1747   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2556   -0.6234   -1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    1.3146   -0.9697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7934    2.4420   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    0.7980   -1.3938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9558    1.8000   -2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -0.7351    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.2161    1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -1.5529    3.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.5741    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    0.8479    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047   -0.8082    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986   -0.5851    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    0.5877   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    0.1046   -4.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    1.7748   -3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    1.1624   -4.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    1.3463    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -1.5027   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -1.3712    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -0.6095    2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661   -2.2927    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    0.5924    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -0.7533   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    1.5817   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    2.6646    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.1335   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    2.1889   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -2.4116    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -1.7993    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -0.6439    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -0.8313    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  5  1  0
 20 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  1
 14 34  1  6
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  1
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  6
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END


  Mrv1652309122215102D          

 25 26  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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  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   -1.2375    0.0000 C   0  0  0  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 O   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
   -0.7145   -2.8875    0.0000 C   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
    0.0000   -4.1250    0.0000 C   0  0  2  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
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC(OC)=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O9/c1-7-11(17)12(18)13(19)16(24-7)25-14-9(21-2)5-8(15(20)23-4)6-10(14)22-3/h5-7,11-13,16-19H,1-4H3/t7-,11-,12+,13+,16-/m0/s1

> <INCHI_KEY>
DNTCXDVSHGJREC-BEUGDGFMSA-N

> <FORMULA>
C16H22O9

> <MOLECULAR_WEIGHT>
358.343

> <EXACT_MASS>
358.126382288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26050990330927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3,5-dimethoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

> <JCHEM_LOGP>
0.1366568003333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.268580951567131

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21336050535867

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200399201712

> <JCHEM_POLAR_SURFACE_AREA>
123.91000000000003

> <JCHEM_REFRACTIVITY>
83.59129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,5-dimethoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+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  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20                                                            
CONECT   22   10   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22    5                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

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Synonyms

Value	Source
3,5-Dimethoxy-4-[(a-L-rhamnopyranosyl)oxy]benzoate methyl ester	Generator
3,5-Dimethoxy-4-[(a-L-rhamnopyranosyl)oxy]benzoic acid methyl ester	Generator
3,5-Dimethoxy-4-[(alpha-L-rhamnopyranosyl)oxy]benzoate methyl ester	Generator
3,5-Dimethoxy-4-[(α-L-rhamnopyranosyl)oxy]benzoate methyl ester	Generator
3,5-Dimethoxy-4-[(α-L-rhamnopyranosyl)oxy]benzoic acid methyl ester	Generator

Chemical Formula

C₁₆H₂₂O₉

Average Mass

358.3430 Da

Monoisotopic Mass

358.12638 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC)=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(OC)=C1

InChI Identifier

InChI=1S/C16H22O9/c1-7-11(17)12(18)13(19)16(24-7)25-14-9(21-2)5-8(15(20)23-4)6-10(14)22-3/h5-7,11-13,16-19H,1-4H3/t7-,11-,12+,13+,16-/m0/s1

InChI Key

DNTCXDVSHGJREC-BEUGDGFMSA-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
Fagraea gracilipes	LOTUS Database	35616633

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

Substituents

Phenolic glycoside
Gallic acid or derivatives
Hexose monosaccharide
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Benzoate ester
M-dimethoxybenzene
Dimethoxybenzene
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Methoxybenzene
Phenol ether
Sugar acid
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Methyl ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Ether
Organic oxide
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10283327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21672555

PDB ID

Not Available

ChEBI ID

181538

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate (NP0329103)

MOL for NP0329103 (methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate)

3D MOL for NP0329103 (methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate)

3D SDF for NP0329103 (methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate)

3D-SDF for NP0329103 (methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate)

PDB for NP0329103 (methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate)

3D PDB for NP0329103 (methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate)

SMILES for NP0329103 (methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate)

INCHI for NP0329103 (methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate)

Structure for NP0329103 (methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate)

3D Structure for NP0329103 (methyl 3,5-dimethoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate)