NP-MRD: Showing NP-Card for 3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid (NP0163641)

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Record Information

Version

2.0

Created at

2022-09-02 22:21:06 UTC

Updated at

2022-09-02 22:21:06 UTC

NP-MRD ID

NP0163641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid

Description

Malonic acid 1-[1-O-[2-(hydroxymethyl)-5-isopropylphenyl]-6-deoxy-beta-D-glucopyranose-6-yl] 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. 3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid is found in Monarda punctata. Based on a literature review very few articles have been published on Malonic acid 1-[1-O-[2-(hydroxymethyl)-5-isopropylphenyl]-6-deoxy-beta-D-glucopyranose-6-yl] ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200212D          

 29 30  0  0  1  0            999 V2000
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  2  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
   -1.4289    1.6500    0.0000 C   0  0  2  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 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
    0.7145    0.4125    0.0000 O   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  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  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
 10 29  2  0  0  0  0
  4 29  1  0  0  0  0
M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -2.9194    3.0843   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812    2.2894   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    2.6897    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    0.8327   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    0.0054   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -1.3492   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -1.9077   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -3.4004   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -3.9663   -1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -1.0930   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -1.6307    0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -1.0914    0.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9592   -1.3595   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.4983    0.1402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8890   -0.4318   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043    0.3946   -0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    1.7309   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    2.2862   -0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    2.6248   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.7902   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    0.7716   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    2.0843   -1.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.1133    1.3299 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2447   -0.0822    2.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -2.0383    2.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9865   -3.3514    1.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -1.6465    2.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1750   -0.7125    3.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    0.2565   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    3.5608   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    2.4712   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    3.9155   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636    2.5592   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    2.9010    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    3.5669    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    1.8113    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153    0.4241   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -2.0281   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -3.6607   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -3.7215    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -4.2844   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    0.0229    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    0.4521    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -0.0725   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -1.4763   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    3.4215   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    3.0873    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457    1.3616   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.7043    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    0.0840    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.0008    3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -3.3837    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -2.5601    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -0.8721    3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    0.9572    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10 29  2  0
 29  4  1  0
 27 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 12 42  1  1
 14 43  1  1
 15 44  1  0
 15 45  1  0
 19 46  1  0
 19 47  1  0
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  1
 26 52  1  0
 27 53  1  1
 28 54  1  0
 29 55  1  0
M  END


  Mrv1652309032200212D          

 29 30  0  0  1  0            999 V2000
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  2  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
   -1.4289    1.6500    0.0000 C   0  0  2  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 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
    0.7145    0.4125    0.0000 O   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  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  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
 10 29  2  0  0  0  0
  4 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163641

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O10/c1-9(2)10-3-4-11(7-20)12(5-10)28-19-18(26)17(25)16(24)13(29-19)8-27-15(23)6-14(21)22/h3-5,9,13,16-20,24-26H,6-8H2,1-2H3,(H,21,22)/t13-,16-,17+,18-,19-/m1/s1

> <INCHI_KEY>
XFCVPXGZFSWBRI-LQDZTQBFSA-N

> <FORMULA>
C19H26O10

> <MOLECULAR_WEIGHT>
414.407

> <EXACT_MASS>
414.152597037

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87579673502322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-(propan-2-yl)phenoxy]oxan-2-yl]methoxy}propanoic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.21262564066666745

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.20038207114403

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3997281868360893

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9208612103556986

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
96.68560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   12   28                                                  
CONECT   28   27                                                            
CONECT   29   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
Malonate 1-[1-O-[2-(hydroxymethyl)-5-isopropylphenyl]-6-deoxy-b-D-glucopyranose-6-yl] ester	Generator
Malonate 1-[1-O-[2-(hydroxymethyl)-5-isopropylphenyl]-6-deoxy-beta-D-glucopyranose-6-yl] ester	Generator
Malonate 1-[1-O-[2-(hydroxymethyl)-5-isopropylphenyl]-6-deoxy-β-D-glucopyranose-6-yl] ester	Generator
Malonic acid 1-[1-O-[2-(hydroxymethyl)-5-isopropylphenyl]-6-deoxy-b-D-glucopyranose-6-yl] ester	Generator
Malonic acid 1-[1-O-[2-(hydroxymethyl)-5-isopropylphenyl]-6-deoxy-β-D-glucopyranose-6-yl] ester	Generator

Chemical Formula

C₁₉H₂₆O₁₀

Average Mass

414.4070 Da

Monoisotopic Mass

414.15260 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H26O10/c1-9(2)10-3-4-11(7-20)12(5-10)28-19-18(26)17(25)16(24)13(29-19)8-27-15(23)6-14(21)22/h3-5,9,13,16-20,24-26H,6-8H2,1-2H3,(H,21,22)/t13-,16-,17+,18-,19-/m1/s1

InChI Key

XFCVPXGZFSWBRI-LQDZTQBFSA-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
Monarda punctata	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
O-glycosyl compound
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cumene
Phenylpropane
Phenoxy compound
Benzyl alcohol
Phenol ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
1,3-dicarbonyl compound
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
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
logP	-0.21	ALOGPS
logS	-2.3	ALOGPS

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49817855

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid (NP0163641)

MOL for NP0163641 (3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid)

3D MOL for NP0163641 (3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid)

3D SDF for NP0163641 (3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid)

3D-SDF for NP0163641 (3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid)

PDB for NP0163641 (3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid)

3D PDB for NP0163641 (3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid)

SMILES for NP0163641 (3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid)

INCHI for NP0163641 (3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid)

Structure for NP0163641 (3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid)

3D Structure for NP0163641 (3-oxo-3-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)-5-isopropylphenoxy]oxan-2-yl]methoxy}propanoic acid)