NP-MRD: Showing NP-Card for methyl (13s)-13-hydroxydocosanoate (NP0188733)

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Record Information

Version

2.0

Created at

2022-09-04 05:06:52 UTC

Updated at

2022-09-04 05:06:52 UTC

NP-MRD ID

NP0188733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (13s)-13-hydroxydocosanoate

Description

Methyl (13S)-13-hydroxydocosanoate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. methyl (13s)-13-hydroxydocosanoate is found in Pseudohyphozyma bogoriensis. Based on a literature review very few articles have been published on methyl (13S)-13-hydroxydocosanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207062D          

 26 25  0  0  1  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 72 71  0  0  0  0  0  0  0  0999 V2000
   -8.0990    2.0234   -2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6150    1.3711   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210   -0.1165   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936   -0.9105   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235   -0.7263   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504   -1.5822    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -1.4976    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -0.0774    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -0.0912    2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    1.2932    2.7125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0453    2.1631    1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    1.2543    3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.7453    1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    0.7053    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    0.2343    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -1.1262    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -1.6403   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -1.7098   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -2.2435   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -2.3405   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280   -0.9988   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -0.0392   -1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390    1.2767   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    1.4210   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942    2.3100   -2.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1514    3.5648   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1720    1.7311   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5850    1.5254   -3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9553    3.1105   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    1.6510   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848    1.7732   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -0.4933   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9108   -0.2696   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0356   -0.6903    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5538   -1.9822   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    0.3263    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041   -1.0741   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -2.6567    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2787   -1.2695    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -2.1943    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -1.7829    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298    0.3011    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    0.6152    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -0.7697    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.5140    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    1.6399    3.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    1.6766    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    2.2035    3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    0.4898    3.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.3457    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.3191    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    0.0225    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.7523    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733    0.3547    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    0.9548    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.1424    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -1.8820    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -2.6311   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.9747   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -0.7214    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -2.3510    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -1.5876   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -3.2655   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -3.0750   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950   -2.7238   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439   -0.5658    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3313   -1.1560   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4615   -0.4100   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    0.1960   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6864    3.9660   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583    3.4216   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    4.2355   -1.6175 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  1
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
M  END


  Mrv1652309042207062D          

 26 25  0  0  1  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188733

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O3/c1-3-4-5-6-10-13-16-19-22(24)20-17-14-11-8-7-9-12-15-18-21-23(25)26-2/h22,24H,3-21H2,1-2H3/t22-/m0/s1

> <INCHI_KEY>
WGEMHCMSJPPUBE-QFIPXVFZSA-N

> <FORMULA>
C23H46O3

> <MOLECULAR_WEIGHT>
370.618

> <EXACT_MASS>
370.344695341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.69049655212616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (13S)-13-hydroxydocosanoate

> <JCHEM_LOGP>
7.683170296666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748219592230146

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
111.12819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (13S)-13-hydroxydocosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      32.436  15.647   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      48.440  15.647   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      49.774  13.337   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      51.107  14.107   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
Methyl (13S)-13-hydroxydocosanoic acid	Generator

Chemical Formula

C₂₃H₄₆O₃

Average Mass

370.6180 Da

Monoisotopic Mass

370.34470 Da

IUPAC Name

methyl (13S)-13-hydroxydocosanoate

Traditional Name

methyl (13S)-13-hydroxydocosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC[C@H](O)CCCCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C23H46O3/c1-3-4-5-6-10-13-16-19-22(24)20-17-14-11-8-7-9-12-15-18-21-23(25)26-2/h22,24H,3-21H2,1-2H3/t22-/m0/s1

InChI Key

WGEMHCMSJPPUBE-QFIPXVFZSA-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
Pseudohyphozyma bogoriensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty acid methyl ester
Fatty acid ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	7.68	ChemAxon
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	111.13 m³·mol⁻¹	ChemAxon
Polarizability	49.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162947153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (13s)-13-hydroxydocosanoate (NP0188733)

MOL for NP0188733 (methyl (13s)-13-hydroxydocosanoate)

3D MOL for NP0188733 (methyl (13s)-13-hydroxydocosanoate)

3D SDF for NP0188733 (methyl (13s)-13-hydroxydocosanoate)

3D-SDF for NP0188733 (methyl (13s)-13-hydroxydocosanoate)

PDB for NP0188733 (methyl (13s)-13-hydroxydocosanoate)

3D PDB for NP0188733 (methyl (13s)-13-hydroxydocosanoate)

SMILES for NP0188733 (methyl (13s)-13-hydroxydocosanoate)

INCHI for NP0188733 (methyl (13s)-13-hydroxydocosanoate)

Structure for NP0188733 (methyl (13s)-13-hydroxydocosanoate)

3D Structure for NP0188733 (methyl (13s)-13-hydroxydocosanoate)