NP-MRD: Showing NP-Card for (6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid (NP0034727)

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Record Information

Version

2.0

Created at

2021-06-20 18:22:26 UTC

Updated at

2021-06-30 00:05:18 UTC

NP-MRD ID

NP0034727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid

Provided By

JEOL Database JEOL Logo

Description

Threo-6'-Hydroxyustusolate C belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid is found in Aspergillus insuetus and Aspergillus ustus. (6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid was first documented in 2009 (Liu, H., et al.). Based on a literature review very few articles have been published on threo-6'-Hydroxyustusolate C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120223D          

 62 64  0  0  0  0            999 V2000
   -1.5934    4.7692   -7.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    3.8269   -6.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8788    3.4337   -5.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    4.5166   -5.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7890    5.5419   -4.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    3.5279   -3.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    3.5689   -2.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.5854   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    2.6342   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.6540    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    1.7628    1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.6724    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3770    0.1945    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -0.3734    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8299   -0.2209    1.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -1.2574    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0402    4.9888   -5.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    5.2669   -4.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8257    4.3769   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    1.7872   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1592   -0.2641    3.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.2599    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4743   -2.4192    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0  0  0  0
 30 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  2  0  0  0  0
 14 15  2  0  0  0  0
 20 21  1  1  0  0  0
 27 30  1  0  0  0  0
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 22 24  1  0  0  0  0
 10  9  1  0  0  0  0
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  9  8  2  0  0  0  0
 22 30  1  0  0  0  0
  8  7  1  0  0  0  0
 27 28  1  6  0  0  0
  7  6  2  0  0  0  0
  6  4  1  0  0  0  0
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  2 34  1  6  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
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   -1.5298    3.8269   -6.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1500    3.5689   -2.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120223D          

 62 64  0  0  0  0            999 V2000
   -1.5934    4.7692   -7.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    3.8269   -6.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8788    3.4337   -5.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7890    5.5419   -4.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    3.5279   -3.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    3.5689   -2.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.5854   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8716    0.1686    2.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8299   -0.2209    1.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -1.2574    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.8825   -0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -1.5768    0.9134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8835   -2.6823    1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -1.7711   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0585   -0.6822   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -3.1606   -0.9124 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8783   -3.5743   -1.8171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4211   -3.6332   -1.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8201   -2.2727   -0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3812   -1.3642   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -2.5485    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.7008    0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0439    4.2605   -8.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0402    4.9888   -5.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    5.2669   -4.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    2.7308   -4.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    4.3769   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    1.7872   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    3.4244   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.4715    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    1.1041    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.2641    3.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.2599    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -3.3768    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.3336   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -0.7406   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.7928   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -3.9406   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -3.1780   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -4.5682   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.8992   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -4.0045   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -4.3842   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.4870   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -1.8991   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -1.0248   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -1.6220    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.0493    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -3.1956    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -2.4192    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0  0  0  0
 30 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  2  0  0  0  0
 14 15  2  0  0  0  0
 20 21  1  1  0  0  0
 27 30  1  0  0  0  0
 30 62  1  1  0  0  0
 13 12  1  0  0  0  0
 12 10  1  0  0  0  0
 22 24  1  0  0  0  0
 10  9  1  0  0  0  0
 22 23  1  6  0  0  0
  9  8  2  0  0  0  0
 22 30  1  0  0  0  0
  8  7  1  0  0  0  0
 27 28  1  6  0  0  0
  7  6  2  0  0  0  0
  6  4  1  0  0  0  0
 27 29  1  0  0  0  0
 10 11  2  0  0  0  0
 20 15  1  0  0  0  0
  4  5  1  0  0  0  0
 25 26  1  0  0  0  0
  4  2  1  0  0  0  0
 25 24  1  0  0  0  0
  2  3  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
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 23 47  1  0  0  0  0
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 16 44  1  0  0  0  0
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 21 46  1  0  0  0  0
  9 41  1  0  0  0  0
  8 40  1  0  0  0  0
  7 39  1  0  0  0  0
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  4 36  1  6  0  0  0
  5 37  1  0  0  0  0
  2 34  1  6  0  0  0
  3 35  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@]1([H])C([H])=C2C([H])([H])OC(=O)[C@]2(O[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19,24-25,28H,7,10-11,13H2,1-4H3/b8-5+,9-6+/t14-,16-,17+,19-,22-,23-/m0/s1

> <INCHI_KEY>
AVBLSPPEZPLINV-XSAKGQBTSA-N

> <FORMULA>
C23H32O7

> <MOLECULAR_WEIGHT>
420.502

> <EXACT_MASS>
420.21480337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.563277018337295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-5-yl (2E,4E,6S,7S)-6,7-dihydroxyocta-2,4-dienoate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.1475553873333317

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.745140887721888

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.443010165989529

> <JCHEM_PKA_STRONGEST_BASIC>
-3.034380622792873

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
112.15460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-5-yl (2E,4E,6S,7S)-6,7-dihydroxyocta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.5934    4.7692   -7.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    3.8269   -6.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8788    3.4337   -5.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    4.5166   -5.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7890    5.5419   -4.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    3.5279   -3.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    3.5689   -2.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.5854   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    2.6342   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.6540    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    1.7628    1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.6724    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -0.3300    1.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3770    0.1945    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -0.3734    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    0.1686    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -0.2209    1.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -1.2574    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.8825   -0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -1.5768    0.9134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8835   -2.6823    1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -1.7711   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0585   -0.6822   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -3.1606   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -3.5743   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -3.6332   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -2.2727   -0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3812   -1.3642   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -2.5485    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.7008    0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0439    4.2605   -8.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0402    4.9888   -5.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    5.2669   -4.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    2.7308   -4.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    4.3769   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    1.7872   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    3.4244   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.4715    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    1.1041    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.2641    3.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.2599    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -3.3768    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.3336   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -0.7406   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.7928   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -3.9406   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -3.1780   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -4.5682   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.8992   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -4.0045   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -4.3842   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.4870   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -1.8991   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -1.0248   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -1.6220    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.0493    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -3.1956    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -2.4192    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0
 30 13  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 13 14  1  0
 18 19  2  0
 14 15  2  0
 20 21  1  1
 27 30  1  0
 30 62  1  1
 13 12  1  0
 12 10  1  0
 22 24  1  0
 10  9  1  0
 22 23  1  6
  9  8  2  0
 22 30  1  0
  8  7  1  0
 27 28  1  6
  7  6  2  0
  6  4  1  0
 27 29  1  0
 10 11  2  0
 20 15  1  0
  4  5  1  0
 25 26  1  0
  4  2  1  0
 25 24  1  0
  2  3  1  0
 26 27  1  0
  2  1  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 24 50  1  0
 24 51  1  0
 13 42  1  1
 14 43  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 16 44  1  0
 16 45  1  0
 21 46  1  0
  9 41  1  0
  8 40  1  0
  7 39  1  0
  6 38  1  0
  4 36  1  6
  5 37  1  0
  2 34  1  6
  3 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.593   4.769  -7.478  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.530   3.827  -6.282  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.879   3.434  -5.984  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.911   4.517  -5.041  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.789   5.542  -4.576  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.640   3.528  -3.931  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.150   3.569  -2.689  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.834   2.585  -1.678  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.342   2.634  -0.438  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.046   1.654   0.628  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.510   1.763   1.753  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.222   0.672   0.191  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.147  -0.330   1.151  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.377   0.195   1.856  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.588  -0.373   1.746  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.872   0.169   2.241  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.830  -0.221   1.256  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.331  -1.257   0.517  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.993  -1.883  -0.301  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.882  -1.577   0.913  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.884  -2.682   1.820  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.836  -1.771  -0.247  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.059  -0.682  -1.329  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.032  -3.161  -0.912  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.878  -3.574  -1.817  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.421  -3.633  -1.027  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.820  -2.273  -0.402  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.381  -1.364  -1.513  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.007  -2.549   0.559  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.396  -1.701   0.432  0.00  0.00           C+0
HETATM   31  H   UNK     0      -2.044   4.261  -8.337  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.222   5.641  -7.268  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.595   5.115  -7.763  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.963   2.931  -6.560  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.833   2.772  -5.269  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.040   4.989  -5.311  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.686   5.267  -4.852  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.054   2.731  -4.194  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.826   4.377  -2.411  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.151   1.787  -1.961  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.019   3.424  -0.130  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.648  -0.472   1.893  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.251   1.104   2.439  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.159  -0.264   3.204  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.867   1.260   2.315  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.439  -3.377   1.420  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.020   0.334  -0.927  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.339  -0.741  -2.143  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.042  -0.793  -1.799  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.137  -3.941  -0.149  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.963  -3.178  -1.492  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.089  -4.568  -2.230  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.786  -2.899  -2.674  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.221  -4.005  -1.680  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.311  -4.384  -0.233  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.892  -0.487  -1.108  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.138  -1.899  -2.101  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.627  -1.025  -2.220  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.408  -1.622   0.983  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.830  -3.049   0.036  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.707  -3.196   1.391  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.474  -2.419   1.266  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    3    1   34                                             
CONECT    3    2   35                                                       
CONECT    4    6    5    2   36                                             
CONECT    5    4   37                                                       
CONECT    6    7    4   38                                                  
CONECT    7    8    6   39                                                  
CONECT    8    9    7   40                                                  
CONECT    9   10    8   41                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10                                                       
CONECT   13   30   14   12   42                                             
CONECT   14   13   15   43                                                  
CONECT   15   16   14   20                                                  
CONECT   16   15   17   44   45                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   22   18   21   15                                             
CONECT   21   20   46                                                       
CONECT   22   20   24   23   30                                             
CONECT   23   22   47   48   49                                             
CONECT   24   22   25   50   51                                             
CONECT   25   26   24   52   53                                             
CONECT   26   25   27   54   55                                             
CONECT   27   30   28   29   26                                             
CONECT   28   27   56   57   58                                             
CONECT   29   27   59   60   61                                             
CONECT   30   13   27   62   22                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   21                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

RDKit          3D

62 64  0  0  0  0  0  0  0  0999 V2000
   -1.5934    4.7692   -7.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    3.8269   -6.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8788    3.4337   -5.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    4.5166   -5.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7890    5.5419   -4.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    3.5279   -3.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    3.5689   -2.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.5854   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    2.6342   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.6540    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    1.7628    1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.6724    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -0.3300    1.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3770    0.1945    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -0.3734    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    0.1686    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -0.2209    1.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -1.2574    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.8825   -0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -1.5768    0.9134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8835   -2.6823    1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -1.7711   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0585   -0.6822   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -3.1606   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -3.5743   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -3.6332   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -2.2727   -0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3812   -1.3642   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -2.5485    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.7008    0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0439    4.2605   -8.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    5.6411   -7.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    5.1151   -7.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    2.9312   -6.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    2.7721   -5.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    4.9888   -5.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    5.2669   -4.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    2.7308   -4.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    4.3769   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    1.7872   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    3.4244   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.4715    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    1.1041    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.2641    3.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.2599    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -3.3768    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.3336   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -0.7406   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.7928   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -3.9406   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -3.1780   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -4.5682   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.8992   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -4.0045   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -4.3842   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.4870   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -1.8991   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -1.0248   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -1.6220    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.0493    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -3.1956    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -2.4192    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0
 30 13  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 13 14  1  0
 18 19  2  0
 14 15  2  0
 20 21  1  1
 27 30  1  0
 30 62  1  1
 13 12  1  0
 12 10  1  0
 22 24  1  0
 10  9  1  0
 22 23  1  6
  9  8  2  0
 22 30  1  0
  8  7  1  0
 27 28  1  6
  7  6  2  0
  6  4  1  0
 27 29  1  0
 10 11  2  0
 20 15  1  0
  4  5  1  0
 25 26  1  0
  4  2  1  0
 25 24  1  0
  2  3  1  0
 26 27  1  0
  2  1  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 24 50  1  0
 24 51  1  0
 13 42  1  1
 14 43  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 16 44  1  0
 16 45  1  0
 21 46  1  0
  9 41  1  0
  8 40  1  0
  7 39  1  0
  6 38  1  0
  4 36  1  6
  5 37  1  0
  2 34  1  6
  3 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Value	Source
Threo-6'-hydroxyustusolic acid C	Generator

Chemical Formula

C₂₃H₃₂O₇

Average Mass

420.5020 Da

Monoisotopic Mass

420.21480 Da

IUPAC Name

(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-5-yl (2E,4E,6S,7S)-6,7-dihydroxyocta-2,4-dienoate

Traditional Name

(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-5-yl (2E,4E,6S,7S)-6,7-dihydroxyocta-2,4-dienoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@]1([H])C([H])=C2C([H])([H])OC(=O)[C@]2(O[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H])[C@@]([H])(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H32O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19,24-25,28H,7,10-11,13H2,1-4H3/b8-5+,9-6+/t14-,16-,17+,19-,22-,23-/m0/s1

InChI Key

AVBLSPPEZPLINV-XSAKGQBTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus insuetus	LOTUS Database	35616633
Aspergillus ustus	JEOL database	Liu, H., et al, J. Nat. Prod. 72, 1585 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Fatty alcohol
Fatty acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Oxolane
Tertiary alcohol
Enoate ester
1,2-diol
Lactone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.31	ALOGPS
logP	2.15	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.15 m³·mol⁻¹	ChemAxon
Polarizability	44.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

79300759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51693437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, H., et al. (2009). Liu, H., et al, J. Nat. Prod. 72, 1585 (2009). J. Nat. Prod..

Showing NP-Card for (6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid (NP0034727)

MOL for NP0034727 ((6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid)

3D MOL for NP0034727 ((6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid)

3D SDF for NP0034727 ((6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid)

3D-SDF for NP0034727 ((6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid)

PDB for NP0034727 ((6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid)

3D PDB for NP0034727 ((6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid)

SMILES for NP0034727 ((6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid)

INCHI for NP0034727 ((6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid)

Structure for NP0034727 ((6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid)

3D Structure for NP0034727 ((6-strobilactone-B) ester of (E,E)-6,7-dihydroxy-2,4-octadienoic acid)