NP-MRD: Showing NP-Card for Lactone acid n-butyl ester (NP0017246)

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Record Information

Version

2.0

Created at

2021-01-06 02:00:36 UTC

Updated at

2021-07-15 17:24:57 UTC

NP-MRD ID

NP0017246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lactone acid n-butyl ester

Provided By

NPAtlas

Description

Lactone acid n-butyl ester belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Lactone acid n-butyl ester is found in Talaromyces rugulosus. Based on a literature review very few articles have been published on Lactone acid n-butyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104223D          

 42 43  0  0  0  0            999 V2000
    5.9925    0.4788   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.1712   -1.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6310    0.2057   -1.2942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1999    1.5342   -0.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8372    1.5251   -0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.7193    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.0727    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.7385    0.8183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4333   -0.2538    1.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8676   -0.3502    2.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8631   -1.3354    3.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -2.4047    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -3.4985    3.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -2.0655    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -2.8567    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -0.8643    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.1926    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.8960   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -0.2986   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.0372   -2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    1.7636   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    1.1456    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -0.1317    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    0.1461   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    1.5514   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    0.8973   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -0.8366   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.6070   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.0296   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.8613    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.3301   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.7282    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.3362   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.2743    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.1514    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.6378    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -2.5183    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.9425   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -0.8622   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    1.5525   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    2.8038   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    1.7677    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 10  1  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  1  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.9925    0.4788   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.1712   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    0.2057   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.5342   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.5251   -0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.7193    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.0727    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.7385    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.2538    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -0.3502    2.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8631   -1.3354    3.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -2.4047    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -3.4985    3.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -2.0655    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -2.8567    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -0.8643    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.1926    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.8960   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -0.2986   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.0372   -2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    1.7636   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    1.1456    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -0.1317    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    0.1461   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    1.5514   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    0.8973   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -0.8366   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.6070   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.0296   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.8613    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.3301   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.7282    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.3362   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.2743    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.1514    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.6378    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -2.5183    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.9425   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -0.8622   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    1.5525   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    2.8038   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    1.7677    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 10  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  1
 15 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END


  Mrv1652306242104223D          

 42 43  0  0  0  0            999 V2000
    5.9925    0.4788   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.1712   -1.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6310    0.2057   -1.2942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1999    1.5342   -0.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8372    1.5251   -0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.7193    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.0727    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.7385    0.8183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4333   -0.2538    1.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8676   -0.3502    2.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8631   -1.3354    3.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -2.4047    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -3.4985    3.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -2.0655    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -2.8567    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -0.8643    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.1926    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.8960   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -0.2986   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.0372   -2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    1.7636   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    1.1456    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -0.1317    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    0.1461   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    1.5514   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    0.8973   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -0.8366   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.6070   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.0296   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.8613    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.3301   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.7282    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.3362   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.2743    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.1514    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.6378    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -2.5183    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.9425   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -0.8622   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    1.5525   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    2.8038   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    1.7677    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 10  1  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  1  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017246

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O5/c1-2-3-11-21-14(18)10-9-13-15(16(19)17(20)22-13)12-7-5-4-6-8-12/h4-8,13,19H,2-3,9-11H2,1H3/t13-/m0/s1

> <INCHI_KEY>
MBRSJCGZRGJMRR-UHFFFAOYSA-N

> <FORMULA>
C17H20O5

> <MOLECULAR_WEIGHT>
304.342

> <EXACT_MASS>
304.131073744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.09083385249536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 3-[(2S)-4-hydroxy-5-oxo-3-phenyl-2,5-dihydrofuran-2-yl]propanoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.067073875333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.711402381446433

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.068099372669336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1429544462228733

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
81.44370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 3-[(2S)-4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.9925    0.4788   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.1712   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    0.2057   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.5342   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.5251   -0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.7193    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.0727    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.7385    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.2538    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -0.3502    2.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8631   -1.3354    3.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -2.4047    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -3.4985    3.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -2.0655    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -2.8567    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -0.8643    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.1926    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.8960   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -0.2986   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.0372   -2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    1.7636   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    1.1456    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -0.1317    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    0.1461   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    1.5514   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    0.8973   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -0.8366   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.6070   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.0296   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.8613    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.3301   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.7282    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.3362   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.2743    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.1514    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.6378    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -2.5183    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.9425   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -0.8622   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    1.5525   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    2.8038   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    1.7677    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 10  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  1
 15 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  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       5.992   0.479  -0.491  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.098   0.171  -1.662  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.631   0.206  -1.294  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.200   1.534  -0.781  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.837   1.525  -0.453  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.287   0.719   0.498  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.004  -0.073   1.142  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.188   0.739   0.818  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.433  -0.254   1.895  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.868  -0.350   2.377  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.863  -1.335   3.368  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.610  -2.405   2.967  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.833  -3.498   3.588  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.127  -2.066   1.656  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.959  -2.857   0.836  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.709  -0.864   1.292  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.057  -0.193   0.038  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.097  -0.896  -1.134  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.442  -0.299  -2.343  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.749   1.037  -2.347  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.712   1.764  -1.163  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.364   1.146   0.035  0.00  0.00           C+0
HETATM   23  H   UNK     0       5.682  -0.132   0.381  0.00  0.00           H+0
HETATM   24  H   UNK     0       7.030   0.146  -0.774  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.968   1.551  -0.214  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.264   0.897  -2.463  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.330  -0.837  -2.021  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.352  -0.607  -0.636  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.078   0.030  -2.262  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.777   1.861   0.111  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.390   2.330  -1.553  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.538   1.728   1.104  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.661   0.336  -0.109  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.197  -1.274   1.472  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.233  -0.151   2.777  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.225   0.638   2.763  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.856  -2.518   0.506  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.862  -1.942  -1.159  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.471  -0.862  -3.262  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.026   1.553  -3.272  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.948   2.804  -1.145  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.355   1.768   0.916  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3   26   27                                             
CONECT    3    2    4   28   29                                             
CONECT    4    3    5   30   31                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   32   33                                             
CONECT    9    8   10   34   35                                             
CONECT   10    9   11   16   36                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   37                                                       
CONECT   16   14   17   10                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   38                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21   40                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   17   42                                                  
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   15                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

RDKit          3D

42 43  0  0  0  0  0  0  0  0999 V2000
    5.9925    0.4788   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.1712   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    0.2057   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.5342   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.5251   -0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.7193    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.0727    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.7385    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.2538    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -0.3502    2.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8631   -1.3354    3.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -2.4047    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -3.4985    3.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -2.0655    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -2.8567    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -0.8643    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.1926    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.8960   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -0.2986   -2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.0372   -2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    1.7636   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    1.1456    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -0.1317    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    0.1461   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    1.5514   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    0.8973   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -0.8366   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.6070   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.0296   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.8613    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.3301   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.7282    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.3362   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.2743    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.1514    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.6378    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -2.5183    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.9425   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -0.8622   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    1.5525   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    2.8038   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    1.7677    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 10  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  1
 15 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Butyl 3-(4-hydroxy-5-oxo-3-phenyl-2,5-dihydrofuran-2-yl)propanoic acid	Generator

Chemical Formula

C₁₇H₂₀O₅

Average Mass

304.3420 Da

Monoisotopic Mass

304.13107 Da

IUPAC Name

butyl 3-[(2S)-4-hydroxy-5-oxo-3-phenyl-2,5-dihydrofuran-2-yl]propanoate

Traditional Name

butyl 3-[(2S)-4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl]propanoate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CCC1OC(=O)C(O)=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H20O5/c1-2-3-11-21-14(18)10-9-13-15(16(19)17(20)22-13)12-7-5-4-6-8-12/h4-8,13,19H,2-3,9-11H2,1H3

InChI Key

MBRSJCGZRGJMRR-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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, 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
Talaromyces rugulosus	NPAtlas	29135916

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
Dicarboxylic acid or derivatives
2-furanone
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.75	ALOGPS
logP	3.07	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	81.44 m³·mol⁻¹	ChemAxon
Polarizability	32.09 Å³	ChemAxon
Number of Rings	2	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

NPA023248

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lactone acid n-butyl ester (NP0017246)

MOL for NP0017246 (Lactone acid n-butyl ester)

3D MOL for NP0017246 (Lactone acid n-butyl ester)

3D SDF for NP0017246 (Lactone acid n-butyl ester)

3D-SDF for NP0017246 (Lactone acid n-butyl ester)

PDB for NP0017246 (Lactone acid n-butyl ester)

3D PDB for NP0017246 (Lactone acid n-butyl ester)

SMILES for NP0017246 (Lactone acid n-butyl ester)

INCHI for NP0017246 (Lactone acid n-butyl ester)

Structure for NP0017246 (Lactone acid n-butyl ester)

3D Structure for NP0017246 (Lactone acid n-butyl ester)