NP-MRD: Showing NP-Card for Stypoquinonic acid (NP0026246)

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Record Information

Version

2.0

Created at

2021-06-19 18:09:41 UTC

Updated at

2021-06-29 23:51:40 UTC

NP-MRD ID

NP0026246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stypoquinonic acid

Provided By

JEOL Database JEOL Logo

Description

Stypoquinonic acid is found in Stypopodium zonale. Stypoquinonic acid was first documented in 2003 (Dorta, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120093D          

 69 71  0  0  0  0            999 V2000
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    3.3473    4.0100   -4.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    5.1084   -3.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    5.5173   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    6.5430   -1.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    4.6418   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    3.5083   -2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    2.6044   -1.6891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0426    1.3789   -0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192120093D          

 69 71  0  0  0  0            999 V2000
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    3.4952    6.5430   -1.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    4.6418   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    3.5083   -2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    2.6044   -1.6891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0426    1.3789   -0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1015    0.5710   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    1.8924    0.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8292    2.9484    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.7344    1.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6912   -0.0678    1.8991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -0.6609    0.6656 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873   -1.8860    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -1.1654    1.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6205   -1.9213    2.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0680   -2.1467    2.8559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7214   -0.8885    3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    0.2015    3.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -1.0829    3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.7731   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -3.0640   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -4.2694    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -3.4715   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.6769   -1.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0100   -0.0550   -1.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2283    0.4852   -0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2599    3.1582   -3.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.2019   -4.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    3.5557   -6.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    2.5717   -5.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0547    2.2362   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6982    0.1989   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    1.1818   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.2845   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    2.3639    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    3.2114    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7298    3.8778    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.1321    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    0.0766    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.8704    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.5724    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -1.7067    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -2.2323   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -2.7290    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.2472    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -2.8739    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -1.3458    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -2.8639    3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883   -2.5519    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.2089    3.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -4.1513    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -4.5121    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -5.1461   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -4.3613   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -3.7067   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -2.7077   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    0.0948   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -1.0254   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    0.7463   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.7868   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    1.2016    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  3  0  0  0
 17 23  1  0  0  0  0
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 29  9  1  0  0  0  0
  9  8  1  6  0  0  0
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  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7 30  1  0  0  0  0
 17 15  1  0  0  0  0
 30  2  1  0  0  0  0
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  2  3  2  0  0  0  0
 23 27  1  0  0  0  0
  3  4  1  0  0  0  0
 20 22  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  2  1  1  0  0  0  0
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  4  5  2  0  0  0  0
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  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C3=C([H])C(=O)C([H])=C(C3=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,18,22-23H,7-12,15H2,1-6H3,(H,29,30)/t18-,22+,23-,26-,27-/m0/s1

> <INCHI_KEY>
UKTQYWBDQDXWDJ-OKCOMGSXSA-N

> <FORMULA>
C27H38O4

> <MOLECULAR_WEIGHT>
426.597

> <EXACT_MASS>
426.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26615518614046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,4aR,5S,6S,8aR)-5,6,8a-trimethyl-5-[(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-(propan-2-ylidene)-decahydronaphthalen-1-yl]propanoic acid

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
6.173198478000003

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.968789092274132

> <JCHEM_PKA_STRONGEST_BASIC>
-7.713397357491267

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
125.18779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4aR,5S,6S,8aR)-5,6,8a-trimethyl-5-[(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-(propan-2-ylidene)-hexahydro-1H-naphthalen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
    3.9332    3.5739   -5.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    4.0100   -4.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    5.1084   -3.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    5.5173   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    6.5430   -1.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    4.6418   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    3.5083   -2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    2.6044   -1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    1.3789   -0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1015    0.5710   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    1.8924    0.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8292    2.9484    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.7344    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -0.0678    1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.6609    0.6656 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873   -1.8860    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -1.1654    1.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6205   -1.9213    2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -2.1467    2.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.8885    3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    0.2015    3.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -1.0829    3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.7731   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -3.0640   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -4.2694    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -3.4715   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.6769   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -0.0550   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    0.4852   -0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2599    3.1582   -3.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.2019   -4.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    3.5557   -6.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    2.5717   -5.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    4.2483   -5.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    5.7562   -3.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    4.9914   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    2.2362   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    3.2184   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    0.1989   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    1.1818   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.2845   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    2.3639    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    3.2114    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    2.6024    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    3.8778    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.1321    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    0.0766    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.8704    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.5724    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -1.7067    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -2.2323   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -2.7290    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.2472    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -2.8739    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -1.3458    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -2.8639    3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883   -2.5519    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.2089    3.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -4.1513    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -4.5121    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -5.1461   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -4.3613   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -3.7067   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -2.7077   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    0.0948   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -1.0254   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    0.7463   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.7868   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    1.2016    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  3
 17 23  1  0
 24 25  1  0
 15 14  1  0
 24 26  1  0
 29  9  1  0
  9  8  1  6
  9 11  1  0
 29 69  1  1
 11 13  1  0
 11 12  1  0
 13 14  1  0
 17 53  1  1
 15 29  1  0
 15 16  1  6
 17 18  1  0
  9 10  1  0
  8  7  1  0
 18 19  1  0
  7 30  1  0
 17 15  1  0
 30  2  1  0
 19 20  1  0
  2  3  2  0
 23 27  1  0
  3  4  1  0
 20 22  1  0
  4  6  1  0
  6  7  2  0
 27 28  1  0
 30 31  2  0
 20 21  2  0
  2  1  1  0
 29 28  1  0
  4  5  2  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 11 42  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
  8 37  1  0
  8 38  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
  3 35  1  0
  6 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.933   3.574  -5.458  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.347   4.010  -4.152  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.751   5.108  -3.503  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.146   5.517  -2.228  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.495   6.543  -1.660  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.108   4.642  -1.657  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.704   3.508  -2.248  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.614   2.604  -1.689  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.043   1.379  -0.773  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.102   0.571  -1.561  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.669   1.892   0.581  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.829   2.948   1.330  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.948   0.734   1.556  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.691  -0.068   1.899  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.035  -0.661   0.666  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.787  -1.886   0.187  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.498  -1.165   1.044  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.621  -1.921   2.396  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.068  -2.147   2.856  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.721  -0.889   3.366  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.205   0.202   3.544  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.023  -1.083   3.658  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.166  -1.773  -0.214  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.501  -3.064  -0.482  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.110  -4.269   0.335  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.288  -3.471  -1.712  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.358  -0.677  -1.254  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.010  -0.055  -1.651  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.228   0.485  -0.428  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.260   3.158  -3.594  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.835   2.202  -4.233  0.00  0.00           O+0
HETATM   32  H   UNK     0       3.164   3.556  -6.238  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.365   2.572  -5.370  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.729   4.248  -5.794  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.533   5.756  -3.883  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.702   4.991  -0.718  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.055   2.236  -2.554  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.121   3.218  -1.153  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.698   0.199  -2.507  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.982   1.182  -1.787  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.493  -0.285  -1.020  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.636   2.364   0.357  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.307   3.211   2.281  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.183   2.602   1.557  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.730   3.878   0.772  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.373   1.132   2.486  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.723   0.077   1.151  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.986  -0.870   2.587  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.001   0.572   2.462  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.862  -1.707   0.176  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.501  -2.232  -0.809  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.661  -2.729   0.874  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.073  -0.247   1.241  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.090  -2.874   2.372  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.123  -1.346   3.184  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.063  -2.864   3.685  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.688  -2.552   2.053  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.328  -0.209   3.980  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.142  -4.151   0.820  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.877  -4.512   1.074  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.988  -5.146  -0.313  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.893  -4.361  -1.502  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.609  -3.707  -2.537  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.002  -2.708  -2.031  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.023   0.095  -0.847  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.833  -1.025  -2.174  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.243   0.746  -2.357  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.411  -0.787  -2.204  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.927   1.202   0.032  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2   30    3    1                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7   36                                                  
CONECT    7    8   30    6                                                  
CONECT    8    9    7   37   38                                             
CONECT    9   29    8   11   10                                             
CONECT   10    9   39   40   41                                             
CONECT   11    9   13   12   42                                             
CONECT   12   11   43   44   45                                             
CONECT   13   11   14   46   47                                             
CONECT   14   15   13   48   49                                             
CONECT   15   14   29   16   17                                             
CONECT   16   15   50   51   52                                             
CONECT   17   23   53   18   15                                             
CONECT   18   17   19   54   55                                             
CONECT   19   18   20   56   57                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   58                                                       
CONECT   23   24   17   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   59   60   61                                             
CONECT   26   24   62   63   64                                             
CONECT   27   23   28   65   66                                             
CONECT   28   27   29   67   68                                             
CONECT   29    9   69   15   28                                             
CONECT   30    7    2   31                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    6                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

RDKit          3D

69 71  0  0  0  0  0  0  0  0999 V2000
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    3.3473    4.0100   -4.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    5.1084   -3.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6140    2.6044   -1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    1.3789   -0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1015    0.5710   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    1.8924    0.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8292    2.9484    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.7344    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -0.0678    1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.6609    0.6656 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4985   -1.1654    1.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4933   -0.2845   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    2.3639    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    3.2114    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    2.6024    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    3.8778    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0013    0.5724    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5014   -2.2323   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6883   -2.5519    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.2089    3.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8774   -4.5121    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -5.1461   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -4.3613   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -3.7067   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -2.7077   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    0.0948   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -1.0254   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    0.7463   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.7868   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    1.2016    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  3
 17 23  1  0
 24 25  1  0
 15 14  1  0
 24 26  1  0
 29  9  1  0
  9  8  1  6
  9 11  1  0
 29 69  1  1
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 15 16  1  6
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  9 10  1  0
  8  7  1  0
 18 19  1  0
  7 30  1  0
 17 15  1  0
 30  2  1  0
 19 20  1  0
  2  3  2  0
 23 27  1  0
  3  4  1  0
 20 22  1  0
  4  6  1  0
  6  7  2  0
 27 28  1  0
 30 31  2  0
 20 21  2  0
  2  1  1  0
 29 28  1  0
  4  5  2  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 11 42  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
  8 37  1  0
  8 38  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
  3 35  1  0
  6 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₄

Average Mass

426.5970 Da

Monoisotopic Mass

426.27701 Da

IUPAC Name

3-[(1S,4aR,5S,6S,8aR)-5,6,8a-trimethyl-5-[(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-(propan-2-ylidene)-decahydronaphthalen-1-yl]propanoic acid

Traditional Name

3-[(1S,4aR,5S,6S,8aR)-5,6,8a-trimethyl-5-[(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-(propan-2-ylidene)-hexahydro-1H-naphthalen-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C3=C([H])C(=O)C([H])=C(C3=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C27H38O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,18,22-23H,7-12,15H2,1-6H3,(H,29,30)/t18-,22+,23-,26-,27-/m0/s1

InChI Key

UKTQYWBDQDXWDJ-OKCOMGSXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Stypopodium zonale	JEOL database	Dorta, E., et al, Tetrahedron 59, 2059 (2003)

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	5.07	ALOGPS
logP	6.17	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.97	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.19 m³·mol⁻¹	ChemAxon
Polarizability	49.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

Dorta, E., et al. (2003). Dorta, E., et al, Tetrahedron 59, 2059 (2003). Tetrahedron.

Showing NP-Card for Stypoquinonic acid (NP0026246)

MOL for NP0026246 (Stypoquinonic acid)

3D MOL for NP0026246 (Stypoquinonic acid)

3D SDF for NP0026246 (Stypoquinonic acid)

3D-SDF for NP0026246 (Stypoquinonic acid)

PDB for NP0026246 (Stypoquinonic acid)

3D PDB for NP0026246 (Stypoquinonic acid)

SMILES for NP0026246 (Stypoquinonic acid)

INCHI for NP0026246 (Stypoquinonic acid)

Structure for NP0026246 (Stypoquinonic acid)

3D Structure for NP0026246 (Stypoquinonic acid)