NP-MRD: Showing NP-Card for methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate (NP0238119)

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Record Information

Version

2.0

Created at

2022-09-06 21:27:01 UTC

Updated at

2022-09-06 21:27:01 UTC

NP-MRD ID

NP0238119

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate

Description

Dalienxanthone A belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on Dalienxanthone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223272D          

 29 31  0  0  0  0            999 V2000
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 O   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 O   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
   -3.5724    6.1875    0.0000 O   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
   -2.8579    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  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
   -0.7145    0.4125    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
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    1.4289    1.6500    0.0000 O   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 C   0  0  0  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
   -4.2868    1.6500    0.0000 C   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
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
  3  4  2  0  0  0  0
  3  5  1  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 29  2  0  0  0  0
 10 29  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.6118    2.4513    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    1.3972   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339    0.1291    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0964   -0.0092    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -1.0718    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017   -2.3190    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -3.5075    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414   -4.7269    0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -3.5118    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -2.3367    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -2.3717   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -1.3021   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -1.3703   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -0.2371   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.3461   -0.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9778    0.2649   -1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.6054   -1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.3043    0.8400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8270   -0.4029    1.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    0.1087    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    0.7196   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.9784   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    1.0714    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    2.2875    0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    3.5179    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -0.0907    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    0.0017    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    1.1385    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -1.1285    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338    3.3560    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4662    2.1521    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037    2.8125   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770   -2.3513    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -5.1431   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -4.4665   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.3611   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -1.4133   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.0663   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.2595   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.8291   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    1.3647    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    0.0424    2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    0.5338    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   -0.9856    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904    0.1405   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.8888   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    3.8652   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    4.2825    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    3.4029    0.8515 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 29  2  0
 29 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10  9  2  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
 27 29  1  0
 26 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 13 36  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 15 37  1  6
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
  9 35  1  0
  8 34  1  0
  6 33  1  0
M  END


  Mrv1652309062223272D          

 29 31  0  0  0  0            999 V2000
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 O   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 O   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
   -3.5724    6.1875    0.0000 O   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
   -2.8579    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  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
   -0.7145    0.4125    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
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    1.4289    1.6500    0.0000 O   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 C   0  0  0  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
   -4.2868    1.6500    0.0000 C   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
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
  3  4  2  0  0  0  0
  3  5  1  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 29  2  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238119

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2C(OC3=CC(=CC(OC)=C3C2=O)C(CO)C(O)CO)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O9/c1-27-14-3-9(12(7-21)13(24)8-22)4-15-18(14)19(25)17-11(20(26)28-2)5-10(23)6-16(17)29-15/h3-6,12-13,21-24H,7-8H2,1-2H3

> <INCHI_KEY>
RNFLBLCFLIIFIZ-UHFFFAOYSA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.371

> <EXACT_MASS>
404.110732224

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.6401043615047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)-9H-xanthene-1-carboxylate

> <JCHEM_LOGP>
0.3627080293333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.855561580889006

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.234440054544874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7020511436336836

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
101.12059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.669   7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.336   5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+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  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+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  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002   4.620   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                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   14   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   12   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    5   10                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₉

Average Mass

404.3710 Da

Monoisotopic Mass

404.11073 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2C(OC3=CC(=CC(OC)=C3C2=O)C(CO)C(O)CO)=CC(O)=C1

InChI Identifier

InChI=1S/C20H20O9/c1-27-14-3-9(12(7-21)13(24)8-22)4-15-18(14)19(25)17-11(20(26)28-2)5-10(23)6-16(17)29-15/h3-6,12-13,21-24H,7-8H2,1-2H3

InChI Key

RNFLBLCFLIIFIZ-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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

Not Available

Chemspider ID

78435130

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122232813

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate (NP0238119)

MOL for NP0238119 (methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate)

3D MOL for NP0238119 (methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate)

3D SDF for NP0238119 (methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate)

3D-SDF for NP0238119 (methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate)

PDB for NP0238119 (methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate)

3D PDB for NP0238119 (methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate)

SMILES for NP0238119 (methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate)

INCHI for NP0238119 (methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate)

Structure for NP0238119 (methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate)

3D Structure for NP0238119 (methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate)