NP-MRD: Showing NP-Card for 4β-Acetoxytetrahydrobotryslactone (NP0004428)

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Record Information

Version

2.0

Created at

2020-12-09 01:53:31 UTC

Updated at

2021-07-15 16:49:09 UTC

NP-MRD ID

NP0004428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4β-Acetoxytetrahydrobotryslactone

Provided By

NPAtlas

Description

(1S,3aS,4S,6R)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetate belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 4β-Acetoxytetrahydrobotryslactone is found in Botrytis cinerea. Based on a literature review very few articles have been published on (1S,3aS,4S,6R)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118063D          

 56 58  0  0  0  0            999 V2000
   -5.0853    2.0303   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    1.6590   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.5630   -2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    1.4118   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    1.0535   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5568    2.1801    0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8628    1.8222    0.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2717    2.3615    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.4120    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    0.0636   -0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5913    0.3287    1.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5643    1.4071    0.6193 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8119    0.8983    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.9529   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    3.1395   -0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561    0.9416   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.5933    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.1659    0.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9551   -1.3310    0.1631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4974   -1.4472   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -1.2410    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -2.4869    0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3548   -2.0467    0.0961 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6509   -2.5940   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -2.7512    1.1050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8889   -2.4762    2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    1.7586   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    3.1301   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    1.5535    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    0.9763   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    2.4865    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    3.0426   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    2.4169   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    3.2538    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    1.6304    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.7470    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -0.9423   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.6106    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.5460    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    2.1329    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310    0.3249    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597    0.1117    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -2.5203   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -0.8065   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -1.2157   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.6507    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.7429    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -2.2543    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -3.4288    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -2.5591    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1887   -1.5798    2.7242 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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18  5  1  0  0  0  0
 16 10  1  0  0  0  0
 23 17  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 30  1  6  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  6  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.0853    2.0303   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    1.6590   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2717    2.3615    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.4120    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    0.0636   -0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5913    0.3287    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    1.4071    0.6193 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8119    0.8983    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.9529   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    3.1395   -0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561    0.9416   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.5933    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.1659    0.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9551   -1.3310    0.1631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4974   -1.4472   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -1.2410    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -2.4869    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1310    0.3249    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8562   -0.6507    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.7429    0.5684 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
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 16 10  1  0
 23 17  1  0
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 26 56  1  0
M  END


  Mrv1652306242118063D          

 56 58  0  0  0  0            999 V2000
   -5.0853    2.0303   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    1.6590   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.5630   -2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    1.4118   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    1.0535   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5568    2.1801    0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8628    1.8222    0.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2717    2.3615    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.4120    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5913    0.3287    1.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8119    0.8983    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.9529   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    3.1395   -0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6509   -2.5940   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -2.7512    1.1050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8889   -2.4762    2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    1.7586   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    3.1301   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    1.5535    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    0.9763   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    2.4865    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    3.0426   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    2.4169   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    3.2538    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    1.6304    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.7470    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -0.9423   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.6106    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.5460    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    2.1329    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310    0.3249    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597    0.1117    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -2.5203   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -0.8065   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -1.2157   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.6507    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.7429    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -2.2543    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -3.4288    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -2.5591    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -1.8670   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -3.0476   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -3.4390   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -2.6821    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -3.8564    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -1.5798    2.7242 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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18  5  1  0  0  0  0
 16 10  1  0  0  0  0
 23 17  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 30  1  6  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  6  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  1  0  0  0
 13 41  1  0  0  0  0
 18 42  1  1  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(C2=C([C@@]3([H])OC(=O)[C@]([H])(O[H])C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3/t10-,12-,13+,14+,16-,20-/m1/s1

> <INCHI_KEY>
RVXLTRZIAMMATE-JMTSMVSISA-N

> <FORMULA>
C20H30O6

> <MOLECULAR_WEIGHT>
366.454

> <EXACT_MASS>
366.204238686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.584496773170805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,4S,6R)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.876080081999999

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.454744946423947

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.607260510317595

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2876934028135563

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
94.689

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,4S,6R)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.0853    2.0303   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    1.6590   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.5630   -2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    1.4118   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    1.0535   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5568    2.1801    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    1.8222    0.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2717    2.3615    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.4120    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    0.0636   -0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5913    0.3287    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    1.4071    0.6193 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8119    0.8983    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.9529   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    3.1395   -0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561    0.9416   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.5933    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.1659    0.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9551   -1.3310    0.1631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4974   -1.4472   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -1.2410    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -2.4869    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -2.0467    0.0961 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6509   -2.5940   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -2.7512    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.4762    2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    1.7586   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    3.1301   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    1.5535    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    0.9763   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    2.4865    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    3.0426   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    2.4169   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    3.2538    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    1.6304    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.7470    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -0.9423   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.6106    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.5460    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    2.1329    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310    0.3249    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597    0.1117    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -2.5203   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -0.8065   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -1.2157   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.6507    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.7429    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -2.2543    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -3.4288    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -2.5591    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -1.8670   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -3.0476   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -3.4390   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -2.6821    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -3.8564    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -1.5798    2.7242 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 18  5  1  0
 16 10  1  0
 23 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  6
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  6
 11 38  1  0
 11 39  1  0
 12 40  1  1
 13 41  1  0
 18 42  1  1
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.085   2.030  -0.679  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.702   1.659  -1.038  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.369   1.563  -2.244  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.754   1.412  -0.077  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.421   1.054  -0.382  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.557   2.180   0.138  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.863   1.822   0.387  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.272   2.361   1.765  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220   0.412   0.193  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.646   0.064  -0.075  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.591   0.329   1.031  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.564   1.407   0.619  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.812   0.898   0.272  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.900   1.953  -0.583  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.053   3.139  -0.969  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.156   0.942  -1.112  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.343  -0.593   0.206  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.083  -0.166   0.431  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.955  -1.331   0.163  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.497  -1.447  -1.234  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.141  -1.241   1.132  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.057  -2.487   0.525  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.355  -2.047   0.096  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.651  -2.594  -1.255  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.260  -2.751   1.105  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.889  -2.476   2.416  0.00  0.00           O+0
HETATM   27  H   UNK     0      -5.787   1.759  -1.476  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.103   3.130  -0.496  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.424   1.554   0.260  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.214   0.976  -1.456  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.024   2.486   1.117  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.668   3.043  -0.553  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.485   2.417  -0.338  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.623   3.254   1.993  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.145   1.630   2.566  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.298   2.747   1.787  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.750  -0.942  -0.565  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.215  -0.611   1.146  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.177   0.546   2.013  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.666   2.133   1.431  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.131   0.325   1.007  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.160   0.112   1.500  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.454  -2.520  -1.591  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.014  -0.807  -1.979  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.581  -1.216  -1.242  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.856  -0.651   2.021  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.957  -0.743   0.568  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.496  -2.254   1.410  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.349  -3.429   0.022  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.077  -2.559   1.632  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.549  -1.867  -2.083  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.680  -3.048  -1.264  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.049  -3.439  -1.460  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.323  -2.682   0.891  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.025  -3.856   0.983  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.189  -1.580   2.724  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8    9   33                                             
CONECT    8    7   34   35   36                                             
CONECT    9    7   10   17                                                  
CONECT   10    9   11   16   37                                             
CONECT   11   10   12   38   39                                             
CONECT   12   11   13   14   40                                             
CONECT   13   12   41                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10                                                       
CONECT   17    9   18   23                                                  
CONECT   18   17   19    5   42                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   43   44   45                                             
CONECT   21   19   46   47   48                                             
CONECT   22   19   23   49   50                                             
CONECT   23   22   24   25   17                                             
CONECT   24   23   51   52   53                                             
CONECT   25   23   26   54   55                                             
CONECT   26   25   56                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
   -5.0853    2.0303   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    1.6590   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.5630   -2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    1.4118   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    1.0535   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5568    2.1801    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    1.8222    0.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2717    2.3615    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.4120    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    0.0636   -0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5913    0.3287    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    1.4071    0.6193 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8119    0.8983    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.9529   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    3.1395   -0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561    0.9416   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.5933    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.1659    0.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9551   -1.3310    0.1631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4974   -1.4472   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -1.2410    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -2.4869    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -2.0467    0.0961 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6509   -2.5940   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -2.7512    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.4762    2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    1.7586   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    3.1301   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    1.5535    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    0.9763   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    2.4865    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    3.0426   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    2.4169   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    3.2538    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    1.6304    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.7470    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -0.9423   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.6106    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.5460    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    2.1329    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310    0.3249    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597    0.1117    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -2.5203   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -0.8065   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -1.2157   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.6507    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.7429    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -2.2543    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -3.4288    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -2.5591    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -1.8670   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -3.0476   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -3.4390   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -2.6821    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -3.8564    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -1.5798    2.7242 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 18  5  1  0
 16 10  1  0
 23 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  6
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  6
 11 38  1  0
 11 39  1  0
 12 40  1  1
 13 41  1  0
 18 42  1  1
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3AS,4S,6R)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetic acid	Generator
4b-Acetoxytetrahydrobotryslactone	Generator
4Β-acetoxytetrahydrobotryslactone	Generator

Chemical Formula

C₂₀H₃₀O₆

Average Mass

366.4540 Da

Monoisotopic Mass

366.20424 Da

IUPAC Name

(1S,3aS,4S,6R)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetate

Traditional Name

(1S,3aS,4S,6R)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC(C)=O)[C@@H]2C(=C1[C@@H]1C[C@@H](O)C(=O)O1)[C@@](C)(CO)CC2(C)C

InChI Identifier

InChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3/t10-,12-,13+,14+,16-,20-/m1/s1

InChI Key

RVXLTRZIAMMATE-JMTSMVSISA-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
Botrytis cinerea	NPAtlas	12444715

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	1.49	ALOGPS
logP	0.88	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.69 m³·mol⁻¹	ChemAxon
Polarizability	39.58 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	No	ChemAxon

External Links

NPAtlas ID

NPA002526

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9189198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11014013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4β-Acetoxytetrahydrobotryslactone (NP0004428)

MOL for NP0004428 (4β-Acetoxytetrahydrobotryslactone)

3D MOL for NP0004428 (4β-Acetoxytetrahydrobotryslactone)

3D SDF for NP0004428 (4β-Acetoxytetrahydrobotryslactone)

3D-SDF for NP0004428 (4β-Acetoxytetrahydrobotryslactone)

PDB for NP0004428 (4β-Acetoxytetrahydrobotryslactone)

3D PDB for NP0004428 (4β-Acetoxytetrahydrobotryslactone)

SMILES for NP0004428 (4β-Acetoxytetrahydrobotryslactone)

INCHI for NP0004428 (4β-Acetoxytetrahydrobotryslactone)

Structure for NP0004428 (4β-Acetoxytetrahydrobotryslactone)

3D Structure for NP0004428 (4β-Acetoxytetrahydrobotryslactone)