NP-MRD: Showing NP-Card for 4-O-acetyl hygrophorone C (NP0027662)

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Record Information

Version

2.0

Created at

2021-06-19 19:45:27 UTC

Updated at

2021-06-29 23:53:54 UTC

NP-MRD ID

NP0027662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-O-acetyl hygrophorone C

Provided By

JEOL Database JEOL Logo

Description

4-O-acetyl hygrophorone C is found in Hygrophorus sp. 4-O-acetyl hygrophorone C was first documented in 2004 (Lubken, T., et al.). Based on a literature review very few articles have been published on (4R)-4-(1-Oxotridecyl)-4beta-hydroxy-5beta-acetoxy-1-cyclopentene-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121453D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192121453D          

 57 57  0  0  0  0            999 V2000
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    1.1324    1.4900   -5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    1.3073   -3.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.0699   -5.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -1.1417   -3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -1.4478   -4.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.6426   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.3513   -4.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    0.3284   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    1.3590   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.0359   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    0.0119   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    0.9695    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    1.9816   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    1.2307    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.4437    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    1.3724    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -0.7344    5.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -2.8478    4.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -1.8517    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.1843    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -3.0571   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -3.8110    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 13 12  1  0  0  0  0
  5  4  1  0  0  0  0
 21 15  1  0  0  0  0
  4  3  1  0  0  0  0
 12 11  1  0  0  0  0
  3  2  1  0  0  0  0
 15 17  1  0  0  0  0
  2  1  1  0  0  0  0
 11 10  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 16  1  1  0  0  0
 10  9  1  0  0  0  0
 21 22  1  0  0  0  0
 19 20  2  0  0  0  0
 13 14  2  0  0  0  0
  9  8  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
 23 25  2  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  6  0  0  0
 19 52  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 16 51  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027662

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,19,24H,3-13H2,1-2H3/t19-,20+/m0/s1

> <INCHI_KEY>
NTQWRCCBLDPDFL-VQTJNVASSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.471

> <EXACT_MASS>
352.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.0131200809344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl acetate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.026680126666667

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.092703896187032

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.917147022014559

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814131651641357

> <JCHEM_POLAR_SURFACE_AREA>
80.66999999999999

> <JCHEM_REFRACTIVITY>
96.97839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 57  0  0  0  0  0  0  0  0999 V2000
    3.7227    0.8344   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    0.0987   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.6560   -2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -0.1204   -4.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.4910   -5.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    0.6135   -4.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -0.7285   -3.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.6400   -3.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    0.3364   -2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -0.0139   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    0.9640    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    0.5873    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.7688    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    1.5540    0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    0.0528    2.4659 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8930    0.4310    2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    0.4143    3.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    1.5402    4.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -0.7697    4.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -1.8232    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -1.4865    2.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5290   -2.1888    2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -2.2202    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -2.8573    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -1.7889   -0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.4181   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    0.7408   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    1.8988   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.9665   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.1839   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.7150   -3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.5988   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -1.1628   -4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -0.1478   -4.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -0.1109   -6.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    1.4900   -5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    1.3073   -3.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.0699   -5.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -1.1417   -3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -1.4478   -4.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.6426   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.3513   -4.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    0.3284   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    1.3590   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.0359   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    0.0119   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    0.9695    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    1.9816   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    1.2307    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.4437    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    1.3724    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -0.7344    5.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -2.8478    4.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -1.8517    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.1843    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -3.0571   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -3.8110    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
  7  6  1  0
  6  5  1  0
 13 12  1  0
  5  4  1  0
 21 15  1  0
  4  3  1  0
 12 11  1  0
  3  2  1  0
 15 17  1  0
  2  1  1  0
 11 10  1  0
 17 18  2  0
 17 19  1  0
 15 16  1  1
 10  9  1  0
 21 22  1  0
 19 20  2  0
 13 14  2  0
  9  8  1  0
 22 23  1  0
 20 21  1  0
 23 24  1  0
  8  7  1  0
 23 25  2  0
 20 53  1  0
 21 54  1  6
 19 52  1  0
 12 49  1  0
 12 50  1  0
 11 47  1  0
 11 48  1  0
 10 45  1  0
 10 46  1  0
  9 43  1  0
  9 44  1  0
  8 41  1  0
  8 42  1  0
  7 39  1  0
  7 40  1  0
  6 37  1  0
  6 38  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 16 51  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.723   0.834  -0.974  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.454   0.099  -2.276  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.224   0.656  -2.993  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.939  -0.120  -4.280  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.821   0.491  -5.129  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.545   0.614  -4.445  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.114  -0.729  -3.979  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.573  -0.640  -3.520  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.852   0.336  -2.373  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.110  -0.014  -1.082  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.468   0.964   0.042  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.817   0.587   1.372  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.305   0.769   1.382  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.255   1.554   0.608  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.509   0.053   2.466  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.893   0.431   2.384  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.032   0.414   3.859  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.223   1.540   4.263  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.099  -0.770   4.720  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.099  -1.823   3.926  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.348  -1.486   2.481  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.529  -2.189   2.080  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.709  -2.220   0.732  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.021  -2.857   0.396  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.909  -1.789  -0.086  0.00  0.00           O+0
HETATM   26  H   UNK     0       4.605   0.418  -0.478  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.874   0.741  -0.291  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.904   1.899  -1.154  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.310  -0.967  -2.066  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.334   0.184  -2.925  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.386   1.715  -3.228  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.360   0.599  -2.322  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.701  -1.163  -4.039  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.849  -0.148  -4.893  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.709  -0.111  -6.039  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.132   1.490  -5.458  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.469   1.307  -3.601  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.241   1.070  -5.160  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.499  -1.142  -3.172  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.062  -1.448  -4.806  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.906  -1.643  -3.224  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.195  -0.351  -4.377  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.932   0.328  -2.177  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.605   1.359  -2.681  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.366  -1.036  -0.779  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.030   0.012  -1.256  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.556   0.970   0.180  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.179   1.982  -0.248  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.223   1.231   2.161  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.079  -0.444   1.621  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.893   1.372   2.113  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.311  -0.734   5.774  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.066  -2.848   4.274  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.514  -1.852   1.910  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.838  -2.184   0.668  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.062  -3.057  -0.678  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.119  -3.811   0.921  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   29   30                                             
CONECT    3    4    2   31   32                                             
CONECT    4    5    3   33   34                                             
CONECT    5    6    4   35   36                                             
CONECT    6    7    5   37   38                                             
CONECT    7    6    8   39   40                                             
CONECT    8    9    7   41   42                                             
CONECT    9   10    8   43   44                                             
CONECT   10   11    9   45   46                                             
CONECT   11   12   10   47   48                                             
CONECT   12   13   11   49   50                                             
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   13   21   17   16                                             
CONECT   16   15   51                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   52                                                  
CONECT   20   19   21   53                                                  
CONECT   21   15   22   20   54                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   55   56   57                                             
CONECT   25   23                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   16                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

RDKit          3D

57 57  0  0  0  0  0  0  0  0999 V2000
    3.7227    0.8344   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    0.0987   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.6560   -2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -0.1204   -4.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.4910   -5.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    0.6135   -4.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -0.7285   -3.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.6400   -3.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    0.3364   -2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -0.0139   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    0.9640    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    0.5873    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.7688    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    1.5540    0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    0.0528    2.4659 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8930    0.4310    2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    0.4143    3.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    1.5402    4.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -0.7697    4.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -1.8232    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -1.4865    2.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5290   -2.1888    2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -2.2202    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -2.8573    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -1.7889   -0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.4181   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    0.7408   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    1.8988   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.9665   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.1839   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.7150   -3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.5988   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -1.1628   -4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -0.1478   -4.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -0.1109   -6.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    1.4900   -5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    1.3073   -3.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.0699   -5.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -1.1417   -3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -1.4478   -4.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.6426   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.3513   -4.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    0.3284   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    1.3590   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.0359   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    0.0119   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    0.9695    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    1.9816   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    1.2307    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.4437    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    1.3724    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -0.7344    5.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -2.8478    4.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -1.8517    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.1843    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -3.0571   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -3.8110    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
  7  6  1  0
  6  5  1  0
 13 12  1  0
  5  4  1  0
 21 15  1  0
  4  3  1  0
 12 11  1  0
  3  2  1  0
 15 17  1  0
  2  1  1  0
 11 10  1  0
 17 18  2  0
 17 19  1  0
 15 16  1  1
 10  9  1  0
 21 22  1  0
 19 20  2  0
 13 14  2  0
  9  8  1  0
 22 23  1  0
 20 21  1  0
 23 24  1  0
  8  7  1  0
 23 25  2  0
 20 53  1  0
 21 54  1  6
 19 52  1  0
 12 49  1  0
 12 50  1  0
 11 47  1  0
 11 48  1  0
 10 45  1  0
 10 46  1  0
  9 43  1  0
  9 44  1  0
  8 41  1  0
  8 42  1  0
  7 39  1  0
  7 40  1  0
  6 37  1  0
  6 38  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 16 51  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(4R)-4-(1-Oxotridecyl)-4b-hydroxy-5b-acetoxy-1-cyclopentene-3-one	Generator
(4R)-4-(1-Oxotridecyl)-4β-hydroxy-5β-acetoxy-1-cyclopentene-3-one	Generator

Chemical Formula

C₂₀H₃₂O₅

Average Mass

352.4710 Da

Monoisotopic Mass

352.22497 Da

IUPAC Name

(1S,5R)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl acetate

Traditional Name

(1S,5R)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)C([H])=C([H])[C@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C20H32O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,19,24H,3-13H2,1-2H3/t19-,20+/m0/s1

InChI Key

NTQWRCCBLDPDFL-VQTJNVASSA-N

Experimental Spectra

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hygrophorus sp.	JEOL database	Lubken, T., et al, Phytochemisry 65, 1061 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Acyloins

Alternative Parents

Substituents

Acyloin
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	4.36	ALOGPS
logP	5.03	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	96.98 m³·mol⁻¹	ChemAxon
Polarizability	39.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9477592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11302616

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lubken, T., et al. (2004). Lubken, T., et al, Phytochemisry 65, 1061 (2004). Phytochem..

Showing NP-Card for 4-O-acetyl hygrophorone C (NP0027662)

MOL for NP0027662 (4-O-acetyl hygrophorone C)

3D MOL for NP0027662 (4-O-acetyl hygrophorone C)

3D SDF for NP0027662 (4-O-acetyl hygrophorone C)

3D-SDF for NP0027662 (4-O-acetyl hygrophorone C)

PDB for NP0027662 (4-O-acetyl hygrophorone C)

3D PDB for NP0027662 (4-O-acetyl hygrophorone C)

SMILES for NP0027662 (4-O-acetyl hygrophorone C)

INCHI for NP0027662 (4-O-acetyl hygrophorone C)

Structure for NP0027662 (4-O-acetyl hygrophorone C)

3D Structure for NP0027662 (4-O-acetyl hygrophorone C)