NP-MRD: Showing NP-Card for 1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate (NP0322659)

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Record Information

Version

2.0

Created at

2022-09-12 01:33:13 UTC

Updated at

2022-09-12 01:33:13 UTC

NP-MRD ID

NP0322659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate

Description

SCHEMBL15457394 belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate is found in Aureobasidium pullulans. Based on a literature review very few articles have been published on SCHEMBL15457394.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203332D          

 27 26  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   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  1  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
  9 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
    6.0160    2.5411    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    1.0858    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.6404   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -0.7941   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.1413   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -0.9405   -0.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6241   -1.7542    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.4453   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -0.6749   -2.0187 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7410    0.6894   -1.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -1.1079   -2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.9011   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.2495   -2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -0.3982   -0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -0.2566    0.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0646   -0.7969    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -2.2879    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -2.9362    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -4.4431    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -4.9139    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    1.2512    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    2.0661    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    3.5308    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    4.1265   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    3.4862   -1.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    5.4640   -0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    6.0723   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    2.6676    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    3.0318    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902    3.0019    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    0.4840    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364    0.9313   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    1.2600   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.8483    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   -0.9903   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -1.4704    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -0.4155   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -2.1891   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.1022    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -1.2255    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -1.4122   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -2.5244   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -0.8465   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.7757   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.6364   -3.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -2.2148   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778   -0.6520   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -0.5328    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -0.3767    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -2.5256    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -2.8069    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -2.9273    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -2.5737    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -5.0053    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -4.6347    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598   -4.8707    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -4.2912   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -5.9728    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    1.3084    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    1.5363   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    1.9866    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    1.6919    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    3.7370    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    4.0355    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    6.3808   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    5.4231   -2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    6.9804   -1.7539 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  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  6
 10 44  1  0
 11 45  1  0
 11 46  1  0
 15 47  1  6
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
M  END


  Mrv1652309122203332D          

 27 26  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   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  1  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
  9 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O6/c1-4-6-8-11-17(22)15-18(23)16-21(25)27-19(12-9-7-5-2)13-10-14-20(24)26-3/h17-19,22-23H,4-16H2,1-3H3

> <INCHI_KEY>
NZRUDJPSBIXCFY-UHFFFAOYSA-N

> <FORMULA>
C21H40O6

> <MOLECULAR_WEIGHT>
388.545

> <EXACT_MASS>
388.282489008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.66511373054618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate

> <JCHEM_LOGP>
3.9116646289999975

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.467910738579938

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.726381011611753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7212217299381187

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
105.04299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.171  11.646   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.838  11.646   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      25.506  11.646   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      26.839   9.336   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.173  11.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.839  12.416   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.839  13.956   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.506  14.726   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.506  16.266   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      34.842   9.336   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₄₀O₆

Average Mass

388.5450 Da

Monoisotopic Mass

388.28249 Da

IUPAC Name

1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate

Traditional Name

1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CCCC(=O)OC

InChI Identifier

InChI=1S/C21H40O6/c1-4-6-8-11-17(22)15-18(23)16-21(25)27-19(12-9-7-5-2)13-10-14-20(24)26-3/h17-19,22-23H,4-16H2,1-3H3

InChI Key

NZRUDJPSBIXCFY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Aureobasidium pullulans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Fatty acid methyl ester
Dicarboxylic acid or derivatives
Hydroxy acid
Methyl ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.91	ChemAxon
pKa (Strongest Acidic)	14.73	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	105.04 m³·mol⁻¹	ChemAxon
Polarizability	45.67 Å³	ChemAxon
Number of Rings	0	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71479353

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate (NP0322659)

MOL for NP0322659 (1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate)

3D MOL for NP0322659 (1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate)

3D SDF for NP0322659 (1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate)

3D-SDF for NP0322659 (1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate)

PDB for NP0322659 (1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate)

3D PDB for NP0322659 (1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate)

SMILES for NP0322659 (1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate)

INCHI for NP0322659 (1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate)

Structure for NP0322659 (1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate)

3D Structure for NP0322659 (1-methoxy-1-oxodecan-5-yl 3,5-dihydroxydecanoate)