NP-MRD: Showing NP-Card for Curtisian C (NP0003253)

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Record Information

Version

1.0

Created at

2020-12-09 00:32:22 UTC

Updated at

2021-07-15 16:45:55 UTC

NP-MRD ID

NP0003253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Curtisian C

Provided By

NPAtlas

Description

Curtisian C belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Curtisian C 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. Curtisian C is found in Paxillus curtisii. It was first documented in 2000 (PMID: 10805570). Based on a literature review very few articles have been published on curtisian C (PMID: 23872194).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

 89 91  0  0  0  0            999 V2000
   -3.2021   -4.2219   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -2.9995   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -2.5289   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -2.3961   -0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -1.2646   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -0.0156   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    0.1378    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -0.1955    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -0.6996    2.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.0356    1.3361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7613   -1.0729    0.7707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5200   -1.2572   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173   -0.6861    0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0702   -1.4740    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4586   -0.9972    1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7050   -2.5911    1.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    1.1200   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    2.4453   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    3.0485    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    4.3150    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    5.0147   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    6.2953   -0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    4.4130   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    3.1545   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    1.0162   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    2.1714   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    2.8561    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    2.4108    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8875    5.3100    0.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8157    6.5010    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    5.3914   -0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4388   -0.8183   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9936   -1.2370    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3827    2.4995    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    4.7729    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    7.0868   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    4.9792   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    2.7317   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    4.1005    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4448    5.3207    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5200    6.1879   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.1212   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2710   -0.8053    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725    0.1470   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354   -1.6669   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2956   -3.0476    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -5.2782    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -6.4478   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9115   -2.5304   -2.9775 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  6 17  1  0  0  0  0
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M  END

     RDKit          3D

 89 91  0  0  0  0  0  0  0  0999 V2000
   -3.2021   -4.2219   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -2.9995   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4155    0.1319    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9936   -1.2370    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9906   -1.2762    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    2.4995    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    4.7729    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    7.0868   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    4.9792   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    2.7317   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    4.1005    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    4.0371   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    5.3207    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    6.7457    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    7.3394   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    6.1879   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.1212   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    0.4467   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022   -1.2721   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    0.1908    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710   -0.8053    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4354   -1.6669   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7647   -3.6340    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447   -2.8512    4.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2956   -3.0476    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -5.2782    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -6.4478   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -4.8019   -3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.5304   -2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
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 30 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
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 38 40  1  0
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 41 42  1  0
 41 43  2  0
 33 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
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 48 49  1  0
 48 50  1  0
 50 51  2  0
 44  5  1  0
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 24 18  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  1
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 42 83  1  0
 42 84  1  0
 46 85  1  0
 47 86  1  0
 49 87  1  0
 50 88  1  0
 51 89  1  0
M  END


  Mrv1652307012117073D          

 89 91  0  0  0  0            999 V2000
   -3.2021   -4.2219   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -2.9995   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -2.5289   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -2.3961   -0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -1.2646   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7604   -0.6996    2.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.0356    1.3361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7613   -1.0729    0.7707 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.7050   -2.5911    1.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5667    2.4108    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    4.0615    0.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8157    6.5010    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    5.3914   -0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5879   -0.3234   -1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3850   -0.5119    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524   -0.5625   -0.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0803   -0.7473    0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4388   -0.8183   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -1.8012    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9948   -1.8166    2.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384   -3.0643    3.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -0.7356    3.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -1.3198   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -2.6353   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -3.4084    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -4.6663    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4056    6.7457    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  6 17  1  0  0  0  0
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 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
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 38 39  1  0  0  0  0
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 44  5  1  0  0  0  0
 51 45  1  0  0  0  0
 24 18  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 10 55  1  0  0  0  0
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 49 87  1  0  0  0  0
 50 88  1  0  0  0  0
 51 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[H])=C(C2=C([H])C([H])=C(O[H])C([H])=C2[H])C(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])=C1OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O15/c1-18(37)15-28(43)49-36-32(25-9-13-27(42)14-10-25)34(50-29(44)16-19(2)46-21(4)38)33(48-23(6)40)31(24-7-11-26(41)12-8-24)35(36)51-30(45)17-20(3)47-22(5)39/h7-14,18-20,37,41-42H,15-17H2,1-6H3/t18-,19+,20+/m1/s1

> <INCHI_KEY>
OOCWZGJDLBNMPT-UHFFFAOYSA-N

> <FORMULA>
C36H38O15

> <MOLECULAR_WEIGHT>
710.685

> <EXACT_MASS>
710.221070524

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.62206279884415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(acetyloxy)-6-{[(3S)-3-(acetyloxy)butanoyl]oxy}-4'-hydroxy-5-{[(3R)-3-hydroxybutanoyl]oxy}-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl (3S)-3-(acetyloxy)butanoate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.4808797596666663

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.773242789726078

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.16904089669947

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6210007045197816

> <JCHEM_POLAR_SURFACE_AREA>
218.48999999999995

> <JCHEM_REFRACTIVITY>
175.58599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(acetyloxy)-6-{[(3S)-3-(acetyloxy)butanoyl]oxy}-4'-hydroxy-5-{[(3R)-3-hydroxybutanoyl]oxy}-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl (3S)-3-(acetyloxy)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 91  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.202  -4.222  -1.131  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.358  -2.999  -1.320  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.270  -2.529  -2.475  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.692  -2.396  -0.279  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.905  -1.265  -0.422  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.475  -0.016  -0.272  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.810   0.138   0.005  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.453  -0.196   1.174  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.760  -0.700   2.096  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.929   0.036   1.336  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.761  -1.073   0.771  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.520  -1.257  -0.724  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.117  -0.686   0.891  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.070  -1.474   1.503  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.459  -0.997   1.587  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.705  -2.591   1.974  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.674   1.120  -0.411  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.262   2.445  -0.265  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.581   3.049   0.913  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.142   4.315   0.962  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.399   5.015  -0.215  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.966   6.295  -0.163  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.082   4.413  -1.403  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.525   3.155  -1.433  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.668   1.016  -0.695  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.467   2.171  -0.832  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.904   2.856   0.299  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.567   2.411   1.421  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.735   4.061   0.097  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.888   5.310   0.236  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.816   6.501   0.014  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.916   5.391  -0.734  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.259  -0.218  -0.852  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.588  -0.323  -1.141  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.653  -0.467  -0.278  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.385  -0.512   0.947  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.052  -0.563  -0.813  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.080  -0.747   0.222  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.439  -0.818  -0.540  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.954  -1.801   1.094  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.995  -1.817   2.461  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.838  -3.064   3.269  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.168  -0.736   3.034  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.440  -1.320  -0.706  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.034  -2.635  -0.869  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.423  -3.408   0.200  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.991  -4.666   0.029  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.173  -5.162  -1.248  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.738  -6.417  -1.468  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.778  -4.377  -2.313  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.224  -3.149  -2.139  0.00  0.00           C+0
HETATM   52  H   UNK     0      -3.479  -4.314  -0.060  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.060  -4.156  -1.801  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.590  -5.096  -1.426  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.153   0.945   0.715  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.193   0.281   2.371  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.613  -2.059   1.229  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.232  -0.613  -1.310  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.493  -1.065  -1.031  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.764  -2.304  -0.998  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.415   0.132   1.615  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.994  -1.237   0.652  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.991  -1.276   2.511  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.383   2.499   1.831  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.386   4.773   1.919  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.313   7.087  -0.111  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.291   4.979  -2.307  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.298   2.732  -2.392  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.596   4.101   0.798  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.143   4.037  -0.930  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.445   5.321   1.243  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.406   6.746   0.919  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.161   7.339  -0.281  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.520   6.188  -0.788  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.208   5.121  -1.627  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.234   0.447  -1.285  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.102  -1.272  -1.664  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.194   0.191   0.807  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.271  -0.805   0.190  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.473   0.147  -1.089  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.435  -1.667  -1.235  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.765  -3.634   3.344  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.345  -2.851   4.238  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.109  -3.704   2.690  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.296  -3.048   1.212  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.301  -5.278   0.865  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.740  -6.448  -1.568  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.937  -4.802  -3.308  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.912  -2.530  -2.978  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   55   56                                             
CONECT   11   10   12   13   57                                             
CONECT   12   11   58   59   60                                             
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   61   62   63                                             
CONECT   16   14                                                            
CONECT   17    6   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   64                                                  
CONECT   20   19   21   65                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   66                                                       
CONECT   23   21   24   67                                                  
CONECT   24   23   18   68                                                  
CONECT   25   17   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   69   70                                             
CONECT   30   29   31   32   71                                             
CONECT   31   30   72   73   74                                             
CONECT   32   30   75                                                       
CONECT   33   25   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   76   77                                             
CONECT   38   37   39   40   78                                             
CONECT   39   38   79   80   81                                             
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   82   83   84                                             
CONECT   43   41                                                            
CONECT   44   33   45    5                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   85                                                  
CONECT   47   46   48   86                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   87                                                       
CONECT   50   48   51   88                                                  
CONECT   51   50   45   89                                                  
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   42                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   46                                                            
CONECT   86   47                                                            
CONECT   87   49                                                            
CONECT   88   50                                                            
CONECT   89   51                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  182    0
END

RDKit          3D

89 91  0  0  0  0  0  0  0  0999 V2000
   -3.2021   -4.2219   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9936   -1.2370    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3859    4.7729    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    7.0868   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    4.9792   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    2.7317   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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 24 18  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
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 11 57  1  1
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 51 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Curtisian-C	MeSH

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

2-(acetyloxy)-6-{[(3S)-3-(acetyloxy)butanoyl]oxy}-4'-hydroxy-5-{[(3R)-3-hydroxybutanoyl]oxy}-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl (3S)-3-(acetyloxy)butanoate

Traditional Name

2-(acetyloxy)-6-{[(3S)-3-(acetyloxy)butanoyl]oxy}-4'-hydroxy-5-{[(3R)-3-hydroxybutanoyl]oxy}-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl (3S)-3-(acetyloxy)butanoate

CAS Registry Number

Not Available

SMILES

CC(O)CC(=O)OC1=C(OC(=O)CC(C)OC(C)=O)C(C2=CC=C(O)C=C2)=C(OC(C)=O)C(OC(=O)CC(C)OC(C)=O)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H38O15/c1-18(37)15-28(43)49-36-32(25-9-13-27(42)14-10-25)34(50-29(44)16-19(2)46-21(4)38)33(48-23(6)40)31(24-7-11-26(41)12-8-24)35(36)51-30(45)17-20(3)47-22(5)39/h7-14,18-20,37,41-42H,15-17H2,1-6H3

InChI Key

OOCWZGJDLBNMPT-UHFFFAOYSA-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
Paxillus curtisii	NPAtlas	10805570

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Para-terphenyl
Terphenyl
Biphenyl
Phenol ester
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Hydroxy acid
Benzenoid
Carboxylic acid ester
Secondary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:65698 )
acetate ester (CHEBI:65698 )
para-terphenyl (CHEBI:65698 )

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	3.73	ALOGPS
logP	3.48	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	218.49 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	175.59 m³·mol⁻¹	ChemAxon
Polarizability	71.62 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA009293

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8525311

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

65698

Good Scents ID

Not Available

References

General References

Yun BS, Lee IK, Kim JP, Yoo ID: Curtisians A-D, new free radical scavengers from the mushroom Paxillus curtisii. J Antibiot (Tokyo). 2000 Feb;53(2):114-22. doi: 10.7164/antibiotics.53.114. [PubMed:10805570 ]
Kamruzzaman SM, Yayeh T, Ji HD, Park JY, Kwon YS, Lee IK, Kim S, Oh SH, Kim SD, Roh SS, Yun BS, Rhee MH: p-Terphenyl curtisian E inhibits in vitro platelet aggregation via cAMP elevation and VASP phosphorylation. Vascul Pharmacol. 2013 Sep-Oct;59(3-4):83-9. doi: 10.1016/j.vph.2013.07.002. Epub 2013 Jul 17. [PubMed:23872194 ]

Showing NP-Card for Curtisian C (NP0003253)

MOL for NP0003253 (Curtisian C)

3D MOL for NP0003253 (Curtisian C)

3D SDF for NP0003253 (Curtisian C)

3D-SDF for NP0003253 (Curtisian C)

PDB for NP0003253 (Curtisian C)

3D PDB for NP0003253 (Curtisian C)

SMILES for NP0003253 (Curtisian C)

INCHI for NP0003253 (Curtisian C)

Structure for NP0003253 (Curtisian C)

3D Structure for NP0003253 (Curtisian C)