NP-MRD: Showing NP-Card for Zizhine K (NP0019420)

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Record Information

Version

2.0

Created at

2021-01-06 04:56:30 UTC

Updated at

2021-07-15 17:30:55 UTC

NP-MRD ID

NP0019420

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zizhine K

Provided By

NPAtlas

Description

Zizhine K is found in Ganoderma. Based on a literature review very few articles have been published on Zizhine K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120163D          

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  Mrv1652306242120163D          

 71 72  0  0  0  0            999 V2000
   -3.7617   -1.1895   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.8438   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.0033   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    0.6054   -3.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2577    0.1999   -3.4594 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7645    0.6964   -2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -0.2044   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.0829   -0.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8457   -0.4340   -1.4859 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0432   -0.2337   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -1.2607   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   -1.4477    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -2.7171    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0204   -0.7721    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876   -1.2126    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5430   -0.5170    2.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080   -0.9488    4.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435    0.6734    2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249    1.1227    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    0.4072    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1399    0.9643   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    1.0638   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065    2.0477   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    1.2842    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    2.1268   -2.2046 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2640    2.8539   -3.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.4432   -0.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4110   -1.1165    0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    0.1716    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    1.1205    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008    0.4599    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0459   -0.5023    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3884   -0.3120    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9451    0.9176    2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2492    1.0604    2.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0043   -0.0692    2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3027    0.0182    3.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4756   -1.3260    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2050   -1.4079    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.6567   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -1.9621   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3966    0.1961   -3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -0.8912   -3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    0.6209   -4.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -1.2773   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.5846    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.0918   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.1584   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -1.4733   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -2.2661   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2350   -2.1199    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166   -1.7973    4.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8029    1.2268    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9023    2.0515    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518    0.5747   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    2.1719    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.6008   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    2.4089   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    3.0167   -3.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -2.5418   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -1.1737    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5136    1.4812    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6971   -1.5112    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586    1.8067    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6522    2.0645    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8428   -0.8133    3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1043   -2.1925    2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7785   -2.3798    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 20 14  1  0  0  0  0
 39 33  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
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 21 58  1  0  0  0  0
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 31 65  1  0  0  0  0
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 35 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(\[H])C(=O)C1=C([H])C(O[H])=C([H])C([H])=C1O[H])\C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])O[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O9/c1-20(19-39-29(36)15-10-21-8-11-24(32)12-9-21)4-2-5-22(18-31)6-3-7-23(30(37)38)16-28(35)26-17-25(33)13-14-27(26)34/h4,6,8-17,31-34H,2-3,5,7,18-19H2,1H3,(H,37,38)/b15-10+,20-4+,22-6-,23-16-

> <INCHI_KEY>
UGBXWZTUBVGEGR-XVZWSDEUSA-N

> <FORMULA>
C30H32O9

> <MOLECULAR_WEIGHT>
536.577

> <EXACT_MASS>
536.20463261

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.68018821378391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,5Z,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6-(hydroxymethyl)-10-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)undeca-5,9-dienoic acid

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.6399561966666685

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.640324588902764

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9203509821878098

> <JCHEM_PKA_STRONGEST_BASIC>
-1.945187709374406

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
149.44619999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5Z,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6-(hydroxymethyl)-10-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)undeca-5,9-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
   -3.7617   -1.1895   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.8438   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.0033   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    0.6054   -3.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    0.1999   -3.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.6964   -2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -0.2044   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.0829   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -0.4340   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -0.2337   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -1.2607   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   -1.4477    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -2.7171    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0204   -0.7721    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876   -1.2126    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5430   -0.5170    2.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080   -0.9488    4.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435    0.6734    2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249    1.1227    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    0.4072    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1399    0.9643   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    1.0638   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065    2.0477   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    1.2842    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    2.1268   -2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    2.8539   -3.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.4432   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -1.1165    0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    0.1716    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    1.1205    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008    0.4599    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0459   -0.5023    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3884   -0.3120    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9451    0.9176    2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2492    1.0604    2.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0043   -0.0692    2.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3027    0.0182    3.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4756   -1.3260    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2050   -1.4079    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.6567   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -1.9621   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -0.3074   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    0.2730   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    1.6942   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    0.1961   -3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -0.8912   -3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    0.6209   -4.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -1.2773   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.5846    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.0918   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.1584   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -1.4733   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -2.2661   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2350   -2.1199    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166   -1.7973    4.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8029    1.2268    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9023    2.0515    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518    0.5747   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    2.1719    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.6008   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    2.4089   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    3.0167   -3.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -2.5418   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -1.1737    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5136    1.4812    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6971   -1.5112    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586    1.8067    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6522    2.0645    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8428   -0.8133    3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1043   -2.1925    2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7785   -2.3798    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
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 10 22  1  0
 22 23  2  0
 22 24  1  0
  6 25  1  0
 25 26  1  0
  2 27  1  0
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 29 30  2  0
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 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
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 20 14  1  0
 39 33  1  0
  1 40  1  0
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 11 53  1  0
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 34 67  1  0
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 37 69  1  0
 38 70  1  0
 39 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.762  -1.190  -2.655  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.892  -0.844  -1.522  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.895   0.003  -1.703  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.650   0.605  -3.036  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.258   0.200  -3.459  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.765   0.696  -2.474  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.501  -0.204  -1.879  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.559   0.083  -0.879  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.846  -0.434  -1.486  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.043  -0.234  -0.606  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.688  -1.261  -0.184  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.836  -1.448   0.599  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.822  -2.717   1.097  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.020  -0.772   1.052  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.588  -1.213   2.278  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.543  -0.517   2.921  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.108  -0.949   4.136  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.043   0.673   2.441  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.525   1.123   1.264  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.545   0.407   0.597  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.140   0.964  -0.613  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.156   1.064  -0.005  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.606   2.048  -0.528  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.843   1.284   1.159  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.925   2.127  -2.205  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.264   2.854  -3.353  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.125  -1.443  -0.167  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.411  -1.117   0.326  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.841   0.172   0.540  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.060   1.121   0.288  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.201   0.460   1.060  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.046  -0.502   1.336  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.388  -0.312   1.845  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.945   0.918   2.104  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.249   1.060   2.597  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.004  -0.069   2.832  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.303   0.018   3.321  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.476  -1.326   2.583  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.205  -1.408   2.105  0.00  0.00           C+0
HETATM   40  H   UNK     0      -3.222  -1.657  -3.507  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.521  -1.962  -2.338  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.361  -0.307  -2.952  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.243   0.273  -0.890  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.792   1.694  -3.025  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.397   0.196  -3.744  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.168  -0.891  -3.535  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.076   0.621  -4.471  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.365  -1.277  -2.102  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.366  -0.585   0.031  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.605   1.092  -0.507  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.005   0.158  -2.436  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.724  -1.473  -1.817  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.205  -2.266  -0.554  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.235  -2.120   2.686  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.817  -1.797   4.570  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.803   1.227   2.962  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.902   2.051   0.869  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.552   0.575  -1.265  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.084   2.172   1.535  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.048   2.601  -1.857  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.649   2.409  -1.443  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.225   3.017  -3.437  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.096  -2.542  -0.304  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.321  -1.174   0.532  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.514   1.481   1.219  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.697  -1.511   1.164  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.359   1.807   1.921  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.652   2.064   2.788  0.00  0.00           H+0
HETATM   69  H   UNK     0     -12.843  -0.813   3.489  0.00  0.00           H+0
HETATM   70  H   UNK     0     -11.104  -2.192   2.783  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.778  -2.380   1.906  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   27                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   46   47                                             
CONECT    6    5    7   25                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   49   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11   22                                                  
CONECT   11   10   12   53                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   55                                                       
CONECT   18   16   19   56                                                  
CONECT   19   18   20   57                                                  
CONECT   20   19   21   14                                                  
CONECT   21   20   58                                                       
CONECT   22   10   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   59                                                       
CONECT   25    6   26   60   61                                             
CONECT   26   25   62                                                       
CONECT   27    2   28   63   64                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   65                                                  
CONECT   32   31   33   66                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   67                                                  
CONECT   35   34   36   68                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   69                                                       
CONECT   38   36   39   70                                                  
CONECT   39   38   33   71                                                  
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   11                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END

RDKit          3D

71 72  0  0  0  0  0  0  0  0999 V2000
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    2.5590    0.0829   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -0.4340   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6875   -1.2607   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 29 31  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
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  9 51  1  0
  9 52  1  0
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 37 69  1  0
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 39 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2Z,5Z,9E)-2-[2-(2,5-Dihydroxyphenyl)-2-oxoethylidene]-6-(hydroxymethyl)-10-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)undeca-5,9-dienoate	Generator

Chemical Formula

C₃₀H₃₂O₉

Average Mass

536.5770 Da

Monoisotopic Mass

536.20463 Da

IUPAC Name

(2Z,5Z,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6-(hydroxymethyl)-10-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)undeca-5,9-dienoic acid

Traditional Name

(2Z,5Z,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6-(hydroxymethyl)-10-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)undeca-5,9-dienoic acid

CAS Registry Number

Not Available

SMILES

C\C(COC(=O)\C=C\C1=CC=C(O)C=C1)=C/CC\C(CO)=C\CC\C(=C\C(=O)C1=C(O)C=CC(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C30H32O9/c1-20(19-39-29(36)15-10-21-8-11-24(32)12-9-21)4-2-5-22(18-31)6-3-7-23(30(37)38)16-28(35)26-17-25(33)13-14-27(26)34/h4,6,8-17,31-34H,2-3,5,7,18-19H2,1H3,(H,37,38)/b15-10+,20-4+,22-6-,23-16-

InChI Key

UGBXWZTUBVGEGR-XVZWSDEUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ganoderma	NPAtlas	30902752

Chemical Taxonomy

Classification

Not classified

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	4.67	ALOGPS
logP	5.64	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	149.45 m³·mol⁻¹	ChemAxon
Polarizability	57.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026970

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

146683377

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Zizhine K (NP0019420)

MOL for NP0019420 (Zizhine K)

3D MOL for NP0019420 (Zizhine K)

3D SDF for NP0019420 (Zizhine K)

3D-SDF for NP0019420 (Zizhine K)

PDB for NP0019420 (Zizhine K)

3D PDB for NP0019420 (Zizhine K)

SMILES for NP0019420 (Zizhine K)

INCHI for NP0019420 (Zizhine K)

Structure for NP0019420 (Zizhine K)

3D Structure for NP0019420 (Zizhine K)