NP-MRD: Showing NP-Card for (1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione (NP0284420)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 12:06:43 UTC

Updated at

2022-09-09 12:06:43 UTC

NP-MRD ID

NP0284420

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione

Description

Sinapoyl glucose belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. (1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione is found in Swertia japonica. (1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione was first documented in 2014 (PMID: 24483326). Based on a literature review a small amount of articles have been published on sinapoyl glucose (PMID: 35227999) (PMID: 34641397) (PMID: 26800256).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214062D          

 27 27  0  0  1  0            999 V2000
   -4.2868    6.6000    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
   -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
   -2.8579    4.1250    0.0000 C   0  0  0  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
   -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 O   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    2.4750    0.0000 C   0  0  2  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    2.8875    0.0000 C   0  0  1  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    2.4750    0.0000 C   0  0  2  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    2.8875    0.0000 C   0  0  2  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
    2.8579    2.4750    0.0000 C   0  0  0  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
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    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
   -5.0013    5.3625    0.0000 O   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
  4  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 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
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -5.2742   -3.2025   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006   -2.1045   -1.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096   -1.0703   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -1.0749   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -0.0433    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -0.1896    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.7234    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.6777    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    1.6952    1.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -0.3739    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -1.3931   -0.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.2248    0.6533 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9884    0.9714    1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -0.1640   -0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8972    0.8366   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497    0.1757   -0.4739 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5648    0.2101   -1.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -0.8221    0.3951 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1542   -0.8829    1.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072   -0.4975    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993    0.7444    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    0.9959    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271    1.0606    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    2.1237    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856    3.2372    1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    0.0229    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3587    0.0667   -0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210   -3.8158   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -2.8803   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -3.7821   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -1.9461   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.0755   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    1.6164    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -1.1334    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    1.6779    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -1.1090   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    1.6669   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    1.1887   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    0.8543   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -1.8341   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -1.7435    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -0.3925   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -1.2924    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950    0.7730    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200    1.8200    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320    3.8650    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393    2.9297    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3241    3.7986    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8464   -0.6841   -0.5369 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 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
  5 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 26  3  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 12 34  1  1
 13 35  1  0
 14 36  1  6
 15 37  1  0
 16 38  1  1
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 27 49  1  0
M  END


  Mrv1652309092214062D          

 27 27  0  0  1  0            999 V2000
   -4.2868    6.6000    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
   -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
   -2.8579    4.1250    0.0000 C   0  0  0  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
   -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 O   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    2.4750    0.0000 C   0  0  2  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    2.8875    0.0000 C   0  0  1  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    2.4750    0.0000 C   0  0  2  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    2.8875    0.0000 C   0  0  2  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
    2.8579    2.4750    0.0000 C   0  0  0  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
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    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
   -5.0013    5.3625    0.0000 O   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
  4  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 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
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O10/c1-26-11-5-8(6-12(27-2)15(11)23)3-4-9(19)13(21)16(24)17(25)14(22)10(20)7-18/h3-6,10,14,16-18,20,22-25H,7H2,1-2H3/b4-3+/t10-,14-,16+,17+/m1/s1

> <INCHI_KEY>
QWIIMHNSFMCFHE-IWHNWRMISA-N

> <FORMULA>
C17H22O10

> <MOLECULAR_WEIGHT>
386.353

> <EXACT_MASS>
386.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.35161309845253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione

> <JCHEM_LOGP>
-1.050374999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.00543008858728

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.181733070551477

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742201212341994

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
92.49159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+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   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.336  10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22    5   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23    3   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂O₁₀

Average Mass

386.3530 Da

Monoisotopic Mass

386.12130 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=CC(OC)=C1O

InChI Identifier

InChI=1S/C17H22O10/c1-26-11-5-8(6-12(27-2)15(11)23)3-4-9(19)13(21)16(24)17(25)14(22)10(20)7-18/h3-6,10,14,16-18,20,22-25H,7H2,1-2H3/b4-3+/t10-,14-,16+,17+/m1/s1

InChI Key

QWIIMHNSFMCFHE-IWHNWRMISA-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
Swertia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Fatty alcohol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Phenol
Alkyl aryl ether
Fatty acyl
Benzenoid
Monosaccharide
Beta-hydroxy ketone
Monocyclic benzene moiety
Alpha-diketone
Acyloin
Alpha,beta-unsaturated ketone
Enone
Alpha-hydroxy ketone
Acryloyl-group
Secondary alcohol
Ketone
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

19127776

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18335847

PDB ID

Not Available

ChEBI ID

176350

Good Scents ID

Not Available

References

General References

Szczepanska J, Barba FJ, Skapska S, Marszalek K: Changes in the polyphenolic profile and oxidoreductases activity under static and multi-pulsed high pressure processing of cloudy apple juice. Food Chem. 2022 Aug 1;384:132439. doi: 10.1016/j.foodchem.2022.132439. Epub 2022 Feb 12. [PubMed:35227999 ]
Le TT, Framboisier X, Aymes A, Ropars A, Frippiat JP, Kapel R: Identification and Capture of Phenolic Compounds from a Rapeseed Meal Protein Isolate Production Process By-Product by Macroporous Resin and Valorization Their Antioxidant Properties. Molecules. 2021 Sep 27;26(19):5853. doi: 10.3390/molecules26195853. [PubMed:34641397 ]
Brock MT, Lucas LK, Anderson NA, Rubin MJ, Markelz RJ, Covington MF, Devisetty UK, Chapple C, Maloof JN, Weinig C: Genetic architecture, biochemical underpinnings and ecological impact of floral UV patterning. Mol Ecol. 2016 Mar;25(5):1122-40. doi: 10.1111/mec.13542. Epub 2016 Feb 23. [PubMed:26800256 ]
Konig S, Feussner K, Kaever A, Landesfeind M, Thurow C, Karlovsky P, Gatz C, Polle A, Feussner I: Soluble phenylpropanoids are involved in the defense response of Arabidopsis against Verticillium longisporum. New Phytol. 2014 May;202(3):823-837. doi: 10.1111/nph.12709. Epub 2014 Jan 31. [PubMed:24483326 ]
LOTUS database [Link]

Showing NP-Card for (1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione (NP0284420)

MOL for NP0284420 ((1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione)

3D MOL for NP0284420 ((1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione)

3D SDF for NP0284420 ((1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione)

3D-SDF for NP0284420 ((1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione)

PDB for NP0284420 ((1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione)

3D PDB for NP0284420 ((1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione)

SMILES for NP0284420 ((1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione)

INCHI for NP0284420 ((1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione)

Structure for NP0284420 ((1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione)

3D Structure for NP0284420 ((1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)non-1-ene-3,4-dione)