NP-MRD: Showing NP-Card for withalongolide L (NP0036404)

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Record Information

Version

2.0

Created at

2021-06-20 19:35:09 UTC

Updated at

2021-06-30 00:08:02 UTC

NP-MRD ID

NP0036404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

withalongolide L

Provided By

JEOL Database JEOL Logo

Description

Withalongolide L is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. withalongolide L is found in Physalis longifolia. withalongolide L was first documented in 2011 (Zhang, H., et al.). Based on a literature review very few articles have been published on withalongolide L.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121353D          

 92 97  0  0  0  0            999 V2000
    0.0557    0.9677   -6.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    1.2872   -5.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.9795   -4.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.3070   -4.8807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3743   -0.9622   -4.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.9976   -4.9228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2149   -2.2335   -6.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -3.2646   -6.9240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0873   -3.3823   -8.3421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2984   -4.2330   -9.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -4.6006   -6.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8961   -5.6368   -6.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -4.4308   -4.7471 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4103    3.2564   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8619   -0.6209   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1918   -0.3083    1.9343 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3860   -0.4192    3.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1246   -1.8136    4.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4771   -1.8396    5.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0482   -0.6504    6.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    0.4388    5.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1626    1.4201    7.9911 C   0  0  1  0  0  0  0  0  0  0  0  0
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 36 29  1  0  0  0  0
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M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121353D          

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M  END
> <DATABASE_ID>
NP0036404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C(C(=O)O[C@]([H])(C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]([H])(O[H])C5=C(C(=O)C([H])([H])[C@]([H])(O[H])C5([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O11/c1-14-16(13-42-32-30(40)29(39)28(38)26(12-34)44-32)8-25(43-31(14)41)15(2)21-4-5-22-19-11-23(36)20-9-17(35)10-24(37)27(20)18(19)6-7-33(21,22)3/h15,17-19,21-23,25-26,28-30,32,34-36,38-40H,4-13H2,1-3H3/t15-,17+,18-,19+,21+,22-,23-,25+,26+,28+,29-,30+,32+,33+/m0/s1

> <INCHI_KEY>
DKRAEDZNHJHJAB-YJKJOOOHSA-N

> <FORMULA>
C33H48O11

> <MOLECULAR_WEIGHT>
620.736

> <EXACT_MASS>
620.319662366

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.16632310364511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S)-1-[(1S,5R,8S,10S,11S,14R,15S)-5,8-dihydroxy-15-methyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-2(7)-en-14-yl]ethyl]-3-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.5939043656666667

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.176541464742808

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207746142623817

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7980005894309032

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
157.067

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S)-1-[(1S,5R,8S,10S,11S,14R,15S)-5,8-dihydroxy-15-methyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-2(7)-en-14-yl]ethyl]-3-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    0.0557    0.9677   -6.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    1.2872   -5.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.9795   -4.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.3070   -4.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -0.9622   -4.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.9976   -4.9228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2149   -2.2335   -6.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -3.2646   -6.9240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0873   -3.3823   -8.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -4.2330   -9.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -4.6006   -6.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8961   -5.6368   -6.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -4.4308   -4.7471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2991   -5.6492   -4.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -3.2629   -4.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1893   -3.0684   -2.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    1.3484   -3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    1.3548   -2.6546 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9030    1.8194   -1.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4103    3.2564   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.8303   -0.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8619   -0.6209   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -1.2997    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -0.3083    1.9343 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3860   -0.4192    3.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1246   -1.8136    4.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -1.8396    5.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0682   -3.0233    6.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -0.6504    6.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    0.4388    5.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    1.4506    6.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    2.2481    5.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    1.4201    7.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.5764    8.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0373   -0.7766    7.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    0.6087    4.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2126    2.0267    3.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623    2.1316    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.0777    1.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1121    1.4179    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    2.2187   -3.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    2.0670   -4.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    2.5666   -5.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.8774   -7.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0016   -4.2822   -4.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -5.4286   -3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -3.5095   -3.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -2.2748   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    2.3313   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.6288   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    0.3518   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    1.8524   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    3.7067   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    3.9035   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    3.2909   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    0.8029   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.1661   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.6328   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -2.2703    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -1.4735    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.4429    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -0.1722    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -2.5698    3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5665   -1.8797    5.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -3.7752    5.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    2.4538    8.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7782    2.3202    3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3840    1.4336    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    2.4115    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 29  1  0
 30 31  1  0
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  6  5  1  0
 33 79  1  0
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 35 82  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.056   0.968  -6.829  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.019   1.287  -5.362  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.979   0.980  -4.504  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.273   0.307  -4.881  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.374  -0.962  -4.238  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.660  -1.998  -4.923  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.215  -2.233  -6.216  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.512  -3.265  -6.924  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.087  -3.382  -8.342  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.298  -4.233  -9.166  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.623  -4.601  -6.169  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.896  -5.637  -6.838  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.085  -4.431  -4.747  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.299  -5.649  -4.019  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.780  -3.263  -4.052  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.189  -3.068  -2.758  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.854   1.348  -3.046  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.621   1.355  -2.655  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.903   1.819  -1.194  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.410   3.256  -0.973  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.337   0.830  -0.137  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.862  -0.621  -0.351  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.898  -1.300   1.025  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.192  -0.308   1.934  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.386  -0.419   3.446  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.125  -1.814   4.005  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.477  -1.840   5.497  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.068  -3.023   6.069  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.048  -0.650   6.266  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.558   0.439   5.647  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.286   1.451   6.485  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.062   2.248   5.955  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.163   1.420   7.991  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.001   0.576   8.474  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.221   1.290   8.264  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.037  -0.777   7.770  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.565   0.609   4.134  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.213   2.027   3.616  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.262   2.132   2.075  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.619   1.078   1.378  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.112   1.418   1.610  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.351   2.219  -3.549  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.204   2.067  -4.888  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.995   2.567  -5.678  0.00  0.00           O+0
HETATM   45  H   UNK     0      -0.090   1.877  -7.421  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.703   0.243  -7.133  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.022   0.529  -7.100  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.100   0.921  -4.504  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.442   0.220  -5.957  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.606  -1.703  -5.007  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.454  -2.984  -7.019  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.114  -3.764  -8.319  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.129  -2.396  -8.816  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.078  -5.027  -8.633  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.671  -4.924  -6.122  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.862  -6.377  -6.195  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.002  -4.282  -4.763  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.103  -5.429  -3.085  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.835  -3.510  -3.877  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.632  -2.275  -2.396  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.318   2.331  -2.908  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.395   0.629  -2.423  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.046   0.352  -2.790  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.997   1.852  -1.095  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.895   3.707  -0.104  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.650   3.904  -1.823  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.673   3.291  -0.818  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.755   0.803  -0.262  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.201  -1.166  -1.033  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.867  -0.633  -0.787  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.392  -2.270   1.002  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.932  -1.474   1.342  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.887  -0.443   1.744  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.426  -0.172   3.694  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.727  -2.570   3.489  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.922  -2.107   3.850  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.567  -1.880   5.618  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.259  -3.775   5.547  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.043   2.454   8.335  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.104   1.019   8.383  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.091   0.426   9.556  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.945   0.750   8.627  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.977  -1.279   8.033  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.791  -1.404   8.121  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.596   0.394   3.812  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.910   2.775   4.004  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.778   2.320   3.983  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.305   2.016   1.753  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.036   3.146   1.796  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.785   0.708   1.119  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.384   1.434   2.669  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.352   2.412   1.217  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2   43    3    1                                                  
CONECT    3    2   17    4                                                  
CONECT    4    3    5   48   49                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   50                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   51                                             
CONECT    9   10    8   52   53                                             
CONECT   10    9   54                                                       
CONECT   11   13    8   12   55                                             
CONECT   12   11   56                                                       
CONECT   13   15   11   14   57                                             
CONECT   14   13   58                                                       
CONECT   15    6   13   16   59                                             
CONECT   16   15   60                                                       
CONECT   17   18    3   61   62                                             
CONECT   18   17   19   42   63                                             
CONECT   19   20   21   18   64                                             
CONECT   20   19   65   66   67                                             
CONECT   21   22   40   19   68                                             
CONECT   22   23   21   69   70                                             
CONECT   23   24   22   71   72                                             
CONECT   24   25   40   23   73                                             
CONECT   25   24   26   37   74                                             
CONECT   26   27   25   75   76                                             
CONECT   27   29   26   28   77                                             
CONECT   28   27   78                                                       
CONECT   29   36   30   27                                                  
CONECT   30   31   29   37                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   34   31   79   80                                             
CONECT   34   33   36   35   81                                             
CONECT   35   34   82                                                       
CONECT   36   29   34   83   84                                             
CONECT   37   38   30   25   85                                             
CONECT   38   37   39   86   87                                             
CONECT   39   40   38   88   89                                             
CONECT   40   39   24   41   21                                             
CONECT   41   40   90   91   92                                             
CONECT   42   43   18                                                       
CONECT   43   42    2   44                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
28-O-beta-D-Glucopyranosyl-3beta,6alpha-dihydroxy-1-oxo-19-norwitha-5(10),24-dienolide	ChEBI
28-O-b-D-Glucopyranosyl-3b,6a-dihydroxy-1-oxo-19-norwitha-5(10),24-dienolide	Generator
28-O-Β-D-glucopyranosyl-3β,6α-dihydroxy-1-oxo-19-norwitha-5(10),24-dienolide	Generator

Chemical Formula

C₃₃H₄₈O₁₁

Average Mass

620.7360 Da

Monoisotopic Mass

620.31966 Da

IUPAC Name

(6R)-6-[(1S)-1-[(1S,5R,8S,10S,11S,14R,15S)-5,8-dihydroxy-15-methyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-2(7)-en-14-yl]ethyl]-3-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C(C(=O)O[C@]([H])(C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]([H])(O[H])C5=C(C(=O)C([H])([H])[C@]([H])(O[H])C5([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C33H48O11/c1-14-16(13-42-32-30(40)29(39)28(38)26(12-34)44-32)8-25(43-31(14)41)15(2)21-4-5-22-19-11-23(36)20-9-17(35)10-24(37)27(20)18(19)6-7-33(21,22)3/h15,17-19,21-23,25-26,28-30,32,34-36,38-40H,4-13H2,1-3H3/t15-,17+,18-,19+,21+,22-,23-,25+,26+,28+,29-,30+,32+,33+/m0/s1

InChI Key

DKRAEDZNHJHJAB-YJKJOOOHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Physalis longifolia	JEOL database	Zhang, H., et al, J. Nat. Prod. 74, 2532 (2011)

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	0.63	ALOGPS
logP	0.59	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	157.07 m³·mol⁻¹	ChemAxon
Polarizability	67.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

28489506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69116

Good Scents ID

Not Available

References

General References

Zhang, H., et al. (2011). Zhang, H., et al, J. Nat. Prod. 74, 2532 (2011). J. Nat. Prod..

Showing NP-Card for withalongolide L (NP0036404)

MOL for NP0036404 (withalongolide L)

3D MOL for NP0036404 (withalongolide L)

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3D-SDF for NP0036404 (withalongolide L)

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3D PDB for NP0036404 (withalongolide L)

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INCHI for NP0036404 (withalongolide L)

Structure for NP0036404 (withalongolide L)

3D Structure for NP0036404 (withalongolide L)