NP-MRD: Showing NP-Card for micromelone B (NP0033547)

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Record Information

Version

2.0

Created at

2021-06-20 17:32:21 UTC

Updated at

2021-06-30 00:03:23 UTC

NP-MRD ID

NP0033547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

micromelone B

Provided By

JEOL Database JEOL Logo

Description

micromelone B is found in Micromelo undata. micromelone B was first documented in 2008 (Napolitano, J. G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119323D          

 56 55  0  0  0  0            999 V2000
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   -2.0527   -1.9517    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202119323D          

 56 55  0  0  0  0            999 V2000
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   -2.9891   -2.9815   -1.7945 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8229   -0.2473    5.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    1.1661    5.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    2.2299    4.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    1.5503    4.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.5019    5.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    2.2587    5.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.1854    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    2.0831    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    1.8009   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.3015    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -2.1332    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -3.8590   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.9042   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -3.5704   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.8475   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.1362   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -2.1529   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -1.2564   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -2.7800   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0  0  0  0
 19 21  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  2  0  0  0  0
 11 10  1  0  0  0  0
 21 23  1  0  0  0  0
 13 14  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
  7  5  1  0  0  0  0
 10 17  1  0  0  0  0
  7  8  2  0  0  0  0
 10  9  1  0  0  0  0
  5  3  1  0  0  0  0
 13 11  1  0  0  0  0
  5  6  1  0  0  0  0
  9  7  1  0  0  0  0
  3  2  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 17 19  1  0  0  0  0
  2  1  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 11 35  1  0  0  0  0
 10 34  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 48  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033547

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O5/c1-8-11(4)17(22)14(7)18(12(5)15(20)9-2)24-19(23)13(6)16(21)10-3/h11-14,18H,8-10H2,1-7H3/t11-,12-,13+,14+,18+/m0/s1

> <INCHI_KEY>
YVNLIKGLYXFWBE-NMGOSJPMSA-N

> <FORMULA>
C19H32O5

> <MOLECULAR_WEIGHT>
340.46

> <EXACT_MASS>
340.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33203456879747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl (2R)-2-methyl-3-oxopentanoate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
5.011533834333333

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.084048757976408

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.951594470957952

> <JCHEM_PKA_STRONGEST_BASIC>
-6.872221251590558

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
92.42809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl (2R)-2-methyl-3-oxopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
   -3.5779   -3.9548   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -2.9815   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280   -2.8721   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -3.6075   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -1.7713    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -1.6792    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -1.9517    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -2.9972    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.7653    1.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -0.7107    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.0080    3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -0.7471    4.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    0.1468    3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -0.6484    3.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397    1.3035    4.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    1.4090    4.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    0.0131    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069    1.3737    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -0.8983   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.8658   -1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -1.8435   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -3.1143   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -1.0946   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686   -1.8715   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -3.6552   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -4.9658   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -3.9913   -3.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -3.3084   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.9879   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.8344   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4545   -1.5331    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -2.5925    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -0.8414    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -1.7225    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.0099    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -1.7660    4.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.8103    4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -0.2473    5.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    1.1661    5.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    2.2299    4.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    1.5503    4.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.5019    5.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    2.2587    5.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.1854    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    2.0831    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    1.8009   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.3015    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -2.1332    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -3.8590   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.9042   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -3.5704   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.8475   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.1362   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -2.1529   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -1.2564   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -2.7800   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
 19 21  1  0
 15 16  1  0
 19 20  2  0
 11 10  1  0
 21 23  1  0
 13 14  2  0
 21 22  1  0
 23 24  1  0
 11 12  1  0
  7  5  1  0
 10 17  1  0
  7  8  2  0
 10  9  1  0
  5  3  1  0
 13 11  1  0
  5  6  1  0
  9  7  1  0
  3  2  1  0
 17 18  1  0
  3  4  2  0
 17 19  1  0
  2  1  1  0
 15 39  1  0
 15 40  1  0
 11 35  1  0
 10 34  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 21 48  1  0
 23 52  1  0
 23 53  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  2 28  1  0
  2 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.578  -3.955  -2.801  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.989  -2.982  -1.795  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.828  -2.872  -0.527  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.797  -3.607  -0.327  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.445  -1.771   0.452  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.432  -1.679   1.612  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.053  -1.952   0.996  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.420  -2.997   0.993  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.588  -0.765   1.488  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.187  -0.711   1.860  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.106   0.008   3.226  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.896  -0.747   4.298  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.338   0.147   3.693  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.206  -0.648   3.332  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.640   1.304   4.633  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.116   1.409   4.971  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.580   0.013   0.726  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.007   1.374   0.344  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.615  -0.898  -0.503  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.285  -0.866  -1.347  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.811  -1.843  -0.630  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.407  -3.114  -1.376  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.960  -1.095  -1.319  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.269  -1.871  -1.324  0.00  0.00           C+0
HETATM   25  H   UNK     0      -4.590  -3.655  -3.092  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.634  -4.966  -2.384  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.959  -3.991  -3.702  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.981  -3.308  -1.527  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.927  -1.988  -2.251  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.477  -0.834  -0.119  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.455  -1.533   1.249  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.418  -2.592   2.218  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.187  -0.841   2.274  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.222  -1.722   1.980  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.541   1.010   3.132  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.514  -1.766   4.425  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.958  -0.810   4.042  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.823  -0.247   5.270  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.064   1.166   5.553  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.313   2.230   4.149  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.717   1.550   4.067  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.471   0.502   5.471  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.295   2.259   5.637  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.621   0.185   1.018  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.067   2.083   1.173  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.539   1.801  -0.505  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.059   1.302   0.048  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.111  -2.133   0.384  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.208  -3.859  -1.355  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.164  -2.904  -2.423  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.523  -3.570  -0.917  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.682  -0.848  -2.352  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.133  -0.136  -0.815  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.561  -2.153  -0.308  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.069  -1.256  -1.749  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.194  -2.780  -1.928  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1   28   29                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6   30                                             
CONECT    6    5   31   32   33                                             
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10   11   17    9   34                                             
CONECT   11   10   12   13   35                                             
CONECT   12   11   36   37   38                                             
CONECT   13   15   14   11                                                  
CONECT   14   13                                                            
CONECT   15   13   16   39   40                                             
CONECT   16   15   41   42   43                                             
CONECT   17   10   18   19   44                                             
CONECT   18   17   45   46   47                                             
CONECT   19   21   20   17                                                  
CONECT   20   19                                                            
CONECT   21   19   23   22   48                                             
CONECT   22   21   49   50   51                                             
CONECT   23   21   24   52   53                                             
CONECT   24   23   54   55   56                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

RDKit          3D

56 55  0  0  0  0  0  0  0  0999 V2000
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   -2.9891   -2.9815   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9587   -3.9913   -3.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -3.3084   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.9879   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.8344   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5136   -1.7660    4.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.8103    4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -0.2473    5.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    1.1661    5.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    2.2299    4.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    1.5503    4.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.5019    5.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    2.2587    5.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.1854    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    2.0831    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    1.8009   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.3015    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -2.1332    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -3.8590   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.9042   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -3.5704   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.8475   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.1362   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -2.1529   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -1.2564   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -2.7800   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
 19 21  1  0
 15 16  1  0
 19 20  2  0
 11 10  1  0
 21 23  1  0
 13 14  2  0
 21 22  1  0
 23 24  1  0
 11 12  1  0
  7  5  1  0
 10 17  1  0
  7  8  2  0
 10  9  1  0
  5  3  1  0
 13 11  1  0
  5  6  1  0
  9  7  1  0
  3  2  1  0
 17 18  1  0
  3  4  2  0
 17 19  1  0
  2  1  1  0
 15 39  1  0
 15 40  1  0
 11 35  1  0
 10 34  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 21 48  1  0
 23 52  1  0
 23 53  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  2 28  1  0
  2 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₅

Average Mass

340.4600 Da

Monoisotopic Mass

340.22497 Da

IUPAC Name

(4R,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl (2R)-2-methyl-3-oxopentanoate

Traditional Name

(4R,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl (2R)-2-methyl-3-oxopentanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H32O5/c1-8-11(4)17(22)14(7)18(12(5)15(20)9-2)24-19(23)13(6)16(21)10-3/h11-14,18H,8-10H2,1-7H3/t11-,12-,13+,14+,18+/m0/s1

InChI Key

YVNLIKGLYXFWBE-NMGOSJPMSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Micromelo undatus	JEOL database	Napolitano, J. G., et al, J. Nat. Prod. 71, 281 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.41	ALOGPS
logP	5.01	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.95	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	92.43 m³·mol⁻¹	ChemAxon
Polarizability	38.33 Å³	ChemAxon
Number of Rings	0	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

Not Available

References

General References

Napolitano, J. G., et al. (2008). Napolitano, J. G., et al, J. Nat. Prod. 71, 281 (2008) . J. Nat. Prod..

Showing NP-Card for micromelone B (NP0033547)

MOL for NP0033547 (micromelone B)

3D MOL for NP0033547 (micromelone B)

3D SDF for NP0033547 (micromelone B)

3D-SDF for NP0033547 (micromelone B)

PDB for NP0033547 (micromelone B)

3D PDB for NP0033547 (micromelone B)

SMILES for NP0033547 (micromelone B)

INCHI for NP0033547 (micromelone B)

Structure for NP0033547 (micromelone B)

3D Structure for NP0033547 (micromelone B)