NP-MRD: Showing NP-Card for Comanthosid B (NP0138487)

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Record Information

Version

2.0

Created at

2022-06-29 17:31:47 UTC

Updated at

2022-06-29 17:31:47 UTC

NP-MRD ID

NP0138487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Comanthosid B

Description

Pectolinarigenin 7-glucuronide belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Thus, pectolinarigenin 7-glucuronide is considered to be a flavonoid. Based on a literature review very few articles have been published on Pectolinarigenin 7-glucuronide.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652306292219312D          

 35 38  0  0  1  0            999 V2000
   -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 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
   -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
    0.0000   -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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.1434   -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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  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
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  1  0  0  0
 23 31  1  6  0  0  0
 22 32  1  1  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
    9.6823    1.1156    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.3838    1.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.9510    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    1.1813    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.7448    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    0.0558   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -0.3796   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.0553   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -1.4267   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -2.0410   -3.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -1.1341   -1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -1.4836   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -2.1724   -3.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -1.1811   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -1.5814   -2.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466   -0.6510   -3.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -0.5060   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -0.1438    0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -0.3084    0.3977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0287    0.9019    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    0.9782    0.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8669    2.2410   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    3.0338   -0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998    2.5772   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729    0.9548    1.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9885    1.2117    1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -0.4284    2.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4233   -0.5112    3.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358   -0.8634    1.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9278   -2.2691    1.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -0.1495    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -0.4509   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -0.1049   -0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575   -0.1650   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126    0.2735   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622    1.6561    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597    1.4837    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388    0.0158    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    1.7156    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    0.9436    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -1.2779   -2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -2.4793   -3.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    0.3472   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.0044   -4.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -0.6083   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -1.0226   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919    0.0875   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9161    1.8822   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597    1.6697    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0896    2.2119    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792   -1.1231    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828    0.3431    3.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -0.5963    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -2.6261    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.3873    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -0.6813   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.0781   -0.4917 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  2  0
  6 34  1  0
 34 35  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 17 31  1  0
 31 32  2  0
 32 33  1  0
 35  3  1  0
 33  7  1  0
 32 11  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
 34 56  1  0
 35 57  1  0
  8 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 19 46  1  6
 21 47  1  6
 25 49  1  1
 26 50  1  0
 27 51  1  6
 28 52  1  0
 29 53  1  1
 30 54  1  0
 24 48  1  0
 31 55  1  0
M  END

  Mrv1652306292219312D          

 35 38  0  0  1  0            999 V2000
   -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 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
   -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
    0.0000   -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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.1434   -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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  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
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  1  0  0  0
 23 31  1  6  0  0  0
 22 32  1  1  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)12-7-11(24)15-13(33-12)8-14(20(32-2)16(15)25)34-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19+,21-,23+/m0/s1

> <INCHI_KEY>
ZEKXCIHGJAZTEW-VLXBDIDVSA-N

> <FORMULA>
C23H22O12

> <MOLECULAR_WEIGHT>
490.417

> <EXACT_MASS>
490.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.445435183937214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.7471183686666676

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.88872237892795

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.705144671429591

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279933097865

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999997

> <JCHEM_REFRACTIVITY>
115.87119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+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  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   16   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24                                                            
CONECT   31   23                                                            
CONECT   32   22                                                            
CONECT   33   15   34                                                       
CONECT   34   33                                                            
CONECT   35   14                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₁₂

Average Mass

490.4170 Da

Monoisotopic Mass

490.11113 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

70938-60-2

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1

InChI Identifier

InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)12-7-11(24)15-13(33-12)8-14(20(32-2)16(15)25)34-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19+,21-,23+/m0/s1

InChI Key

ZEKXCIHGJAZTEW-VLXBDIDVSA-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 flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Pyranone
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Hydroxy acid
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
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

C00004238

Chemspider ID

22943374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38362596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Comanthosid B (NP0138487)

MOL for NP0138487 (Comanthosid B)

3D MOL for NP0138487 (Comanthosid B)

3D SDF for NP0138487 (Comanthosid B)

3D-SDF for NP0138487 (Comanthosid B)

PDB for NP0138487 (Comanthosid B)

3D PDB for NP0138487 (Comanthosid B)

SMILES for NP0138487 (Comanthosid B)

INCHI for NP0138487 (Comanthosid B)

Structure for NP0138487 (Comanthosid B)

3D Structure for NP0138487 (Comanthosid B)