NP-MRD: Showing NP-Card for Phomoxanthone D (NP0016655)

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Record Information

Version

2.0

Created at

2021-01-06 01:34:31 UTC

Updated at

2021-07-15 17:23:18 UTC

NP-MRD ID

NP0016655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phomoxanthone D

Provided By

NPAtlas

Description

Phomoxanthone D is found in Phomopsis sp. xy21.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107223D          

 76 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 23 25  1  0
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 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
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 13 36  1  0
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 38 39  1  0
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  8 43  1  0
 43 44  1  0
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 41  4  1  0
 41  8  1  0
 38 10  1  0
 19 14  1  0
 32 23  1  0
 35 17  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
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  5 51  1  0
  7 52  1  0
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 11 54  1  0
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 33 70  1  0
 33 71  1  0
 34 72  1  0
 37 73  1  0
 42 74  1  0
 43 75  1  6
 44 76  1  0
M  END


  Mrv1652307042107223D          

 76 82  0  0  0  0            999 V2000
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   -7.9952   -0.8244   -0.3332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7869   -0.4400    1.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4522    0.1304    1.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.5143    1.5148    1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    1.7241   -0.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8951    0.4941   -0.7895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9425    0.7692   -1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.9082   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.2455   -2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    1.3745   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    1.1809   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    1.3145   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.5262   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    2.6649   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    1.5140   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.2699   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.1711   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -1.0443   -0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.8846    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -1.9834   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -0.6481    0.7801 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5351   -0.2582    2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8305   -2.5015   -0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -1.5522    1.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7262   -0.3380    0.9862 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7931    0.0302    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    0.8570    0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4932    1.4418    2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    0.4782    0.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8642    0.1653   -1.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7216   -0.1315   -2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    1.5946    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0882    0.3543    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    0.5794    1.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2933   -1.6211    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -0.3735   -1.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3878   -1.4269   -2.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4013   -2.7958   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7987   -2.8099    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0209    3.6393   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -1.9459   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.1551    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -2.6020    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -3.4181   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748   -1.5533    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6868   -2.4267    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -0.5892    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    0.8781    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950   -0.7987    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    0.3733    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    1.6029    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    2.2532    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865    1.0923   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.6067   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -1.0227   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    0.4113    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -1.9603    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4767    0.2495   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -1.2108   -2.3199 H   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  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
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  3 50  1  0  0  0  0
  5 51  1  0  0  0  0
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 37 73  1  0  0  0  0
 42 74  1  0  0  0  0
 43 75  1  6  0  0  0
 44 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@@]34C([H])([H])O[C@@](O[H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@]4(O[H])C2=O)=C([H])C([H])=C1C1=C([H])C([H])=C2O[C@@]3(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]3(O[H])C(=O)C2=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O14/c1-11-7-17(32)29(40)24(37)18-15(43-26(29,9-31)22(11)35)5-3-13(20(18)33)14-4-6-16-19(21(14)34)25(38)30(41)27(44-16)10-42-28(30,39)8-12(2)23(27)36/h3-6,11-12,17,22-23,31-36,39-41H,7-10H2,1-2H3/t11-,12-,17-,22-,23-,26-,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
PABONIYDYSFJII-HEZIKQMISA-N

> <FORMULA>
C30H32O14

> <MOLECULAR_WEIGHT>
616.572

> <EXACT_MASS>
616.17920571

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.99734136612109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10R,11R,13S,14S)-6-[(1S,3S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-9-oxo-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl]-7,10,11,14-tetrahydroxy-13-methyl-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-trien-9-one

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.061961926000000556

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.661003263405274

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.837176586816478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.365795742442356

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999995

> <JCHEM_REFRACTIVITY>
145.42140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R,11R,13S,14S)-6-[(5S,6S,8S,8aR,10aS)-1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-7,10,11,14-tetrahydroxy-13-methyl-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-trien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
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   -5.3727   -0.2527    0.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2933   -1.6211    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -0.3735   -1.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3878   -1.4269   -2.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4013   -2.7958   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7987   -2.8099    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0918   -2.7192   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0134   -0.4793   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9508   -1.3048    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5612    0.3109    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7699   -0.1497    3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5465    1.8098   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602    2.6531   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    1.4012   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.6406   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    3.4108   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    3.6393   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -1.9459   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.1551    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -2.6020    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -3.4181   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748   -1.5533    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6868   -2.4267    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -0.5892    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    0.8781    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950   -0.7987    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    0.3733    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    1.6029    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    2.2532    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865    1.0923   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.6067   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -1.0227   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    0.4113    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -1.9603    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4767    0.2495   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -1.2108   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 33 34  1  0
 32 35  1  0
 13 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  6
  8 43  1  0
 43 44  1  0
 43  2  1  0
 41  4  1  0
 41  8  1  0
 38 10  1  0
 19 14  1  0
 32 23  1  0
 35 17  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  0
  3 50  1  0
  5 51  1  0
  7 52  1  0
  7 53  1  0
 11 54  1  0
 12 55  1  0
 15 56  1  0
 16 57  1  0
 20 58  1  0
 24 59  1  0
 25 60  1  1
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  6
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  6
 31 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 37 73  1  0
 42 74  1  0
 43 75  1  6
 44 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.074  -2.350  -0.388  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.995  -0.824  -0.333  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.787  -0.440   1.077  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.452   0.130   1.423  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.017  -0.199   2.683  0.00  0.00           O+0
HETATM    6  O   UNK     0      -6.514   1.515   1.218  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.494   1.724  -0.143  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.895   0.494  -0.790  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.942   0.769  -1.746  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.587   0.908  -1.498  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.706   1.246  -2.512  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.354   1.375  -2.217  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.845   1.181  -0.954  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.579   1.315  -0.684  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.216   2.526  -0.629  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.561   2.665  -0.375  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.322   1.514  -0.161  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.717   0.270  -0.209  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.371   0.171  -0.464  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.757  -1.044  -0.513  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.578  -0.885   0.004  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.251  -1.983  -0.451  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.836  -0.648   0.780  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.535  -0.258   2.068  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.709  -1.853   0.815  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.830  -2.502  -0.412  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.006  -1.552   1.474  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.726  -0.338   0.986  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.793   0.030   1.988  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.812   0.857   0.822  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.493   1.442   2.034  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.546   0.478   0.088  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.864   0.165  -1.360  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.722  -0.132  -2.075  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.683   1.595   0.102  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.754   0.840   0.056  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.247   0.650   1.297  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.096   0.711  -0.227  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.088   0.354   0.807  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.813   0.579   1.994  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.373  -0.253   0.437  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.293  -1.621   0.229  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.008  -0.374  -1.336  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.388  -1.427  -2.006  0.00  0.00           O+0
HETATM   45  H   UNK     0      -7.401  -2.796  -1.119  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.799  -2.810   0.606  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.092  -2.719  -0.610  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.013  -0.479  -0.690  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.951  -1.305   1.788  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.561   0.311   1.373  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.770  -0.150   3.325  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.547   1.810  -0.482  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.960   2.653  -0.439  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.092   1.401  -3.507  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.666   1.641  -3.023  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.583   3.411  -0.803  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.021   3.639  -0.340  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.094  -1.946  -0.385  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.550  -0.155   2.204  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.183  -2.602   1.481  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.169  -3.418  -0.279  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.875  -1.553   2.585  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.687  -2.427   1.248  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.240  -0.589   0.021  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.447   0.878   2.610  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.995  -0.799   2.716  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.726   0.373   1.494  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.346   1.603   0.205  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.043   2.253   2.142  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.287   1.092  -1.839  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.647  -0.607  -1.486  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.792  -1.023  -2.543  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.611   0.411   2.164  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.450  -1.960   0.610  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.477   0.250  -2.155  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.478  -1.211  -2.320  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   43   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5    6   41                                             
CONECT    5    4   51                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   43   41                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12   54                                                  
CONECT   12   11   13   55                                                  
CONECT   13   12   14   36                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   56                                                  
CONECT   16   15   17   57                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   58                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   32                                             
CONECT   24   23   59                                                       
CONECT   25   23   26   27   60                                             
CONECT   26   25   61                                                       
CONECT   27   25   28   62   63                                             
CONECT   28   27   29   30   64                                             
CONECT   29   28   65   66   67                                             
CONECT   30   28   31   32   68                                             
CONECT   31   30   69                                                       
CONECT   32   30   33   35   23                                             
CONECT   33   32   34   70   71                                             
CONECT   34   33   72                                                       
CONECT   35   32   17                                                       
CONECT   36   13   37   38                                                  
CONECT   37   36   73                                                       
CONECT   38   36   39   10                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42    4    8                                             
CONECT   42   41   74                                                       
CONECT   43    8   44    2   75                                             
CONECT   44   43   76                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   20                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   37                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

RDKit          3D

76 82  0  0  0  0  0  0  0  0999 V2000
   -8.0738   -2.3503   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9952   -0.8244   -0.3332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7869   -0.4400    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4522    0.1304    1.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0169   -0.1989    2.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143    1.5148    1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    1.7241   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951    0.4941   -0.7895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9425    0.7692   -1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.9082   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.2455   -2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    1.3745   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    1.1809   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    1.3145   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.5262   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    2.6649   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    1.5140   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.2699   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.1711   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -1.0443   -0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.8846    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -1.9834   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -0.6481    0.7801 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5351   -0.2582    2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -1.8526    0.8154 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8305   -2.5015   -0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -1.5522    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262   -0.3380    0.9862 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7931    0.0302    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    0.8570    0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4932    1.4418    2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    0.4782    0.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8642    0.1653   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -0.1315   -2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    1.5946    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.8403    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.6502    1.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3727   -0.2527    0.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2933   -1.6211    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -0.3735   -1.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.7987   -2.8099    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0134   -0.4793   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9508   -1.3048    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5612    0.3109    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7699   -0.1497    3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5465    1.8098   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602    2.6531   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5831    3.4108   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    3.6393   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -1.9459   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.1551    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -2.6020    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -3.4181   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748   -1.5533    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6868   -2.4267    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -0.5892    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    0.8781    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950   -0.7987    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    0.3733    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    1.6029    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    2.2532    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865    1.0923   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.6067   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -1.0227   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4498   -1.9603    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4767    0.2495   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -1.2108   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  1
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 32 23  1  0
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  1 45  1  0
  1 46  1  0
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 44 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₃₂O₁₄

Average Mass

616.5720 Da

Monoisotopic Mass

616.17921 Da

IUPAC Name

(1R,10R,11R,13S,14S)-6-[(1S,3S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-4a-(hydroxymethyl)-3-methyl-9-oxo-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl]-7,10,11,14-tetrahydroxy-13-methyl-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-trien-9-one

Traditional Name

(1R,10R,11R,13S,14S)-6-[(5S,6S,8S,8aR,10aS)-1,5,8,8a-tetrahydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-7,10,11,14-tetrahydroxy-13-methyl-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-trien-9-one

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@H](O)[C@]2(O)C(=O)C3=C(O[C@@]2(CO)[C@H]1O)C=CC(=C3O)C1=C(O)C2=C(O[C@]34CO[C@](O)(C[C@H](C)[C@@H]3O)[C@]4(O)C2=O)C=C1

InChI Identifier

InChI=1S/C30H32O14/c1-11-7-17(32)29(40)24(37)18-15(43-26(29,9-31)22(11)35)5-3-13(20(18)33)14-4-6-16-19(21(14)34)25(38)30(41)27(44-16)10-42-28(30,39)8-12(2)23(27)36/h3-6,11-12,17,22-23,31-36,39-41H,7-10H2,1-2H3/t11-,12-,17-,22-,23-,26-,27-,28+,29-,30-/m0/s1

InChI Key

PABONIYDYSFJII-HEZIKQMISA-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
Phomopsis sp. Xy21	NPAtlas	28581824

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	0.29	ALOGPS
logP	0.062	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	243.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	145.42 m³·mol⁻¹	ChemAxon
Polarizability	61 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Showing NP-Card for Phomoxanthone D (NP0016655)

MOL for NP0016655 (Phomoxanthone D)

3D MOL for NP0016655 (Phomoxanthone D)

3D SDF for NP0016655 (Phomoxanthone D)

3D-SDF for NP0016655 (Phomoxanthone D)

PDB for NP0016655 (Phomoxanthone D)

3D PDB for NP0016655 (Phomoxanthone D)

SMILES for NP0016655 (Phomoxanthone D)

INCHI for NP0016655 (Phomoxanthone D)

Structure for NP0016655 (Phomoxanthone D)

3D Structure for NP0016655 (Phomoxanthone D)