NP-MRD: Showing NP-Card for tetracosane-1,3-diol (NP0276078)

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Record Information

Version

2.0

Created at

2022-09-09 00:02:19 UTC

Updated at

2022-09-09 00:02:19 UTC

NP-MRD ID

NP0276078

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tetracosane-1,3-diol

Description

Tetracosane-1,3-diol 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. Thus, tetracosane-1,3-diol is considered to be a fatty alcohol lipid molecule. tetracosane-1,3-diol is found in Papaver orientale. Tetracosane-1,3-diol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251523522D          

 26 25  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   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  0  0  0  0
 11 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 76 75  0  0  0  0  0  0  0  0999 V2000
    7.2561   -4.7314    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553   -3.8940   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636   -2.4916   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229   -1.7608   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054   -0.3575   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -0.4344   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    0.9247   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.8313   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.1442    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.0936    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.9342    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.8768    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0178   -0.0224   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.9500   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -1.2681    0.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6579   -1.8861    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -2.1805    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -3.4871    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -4.2966    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -5.0418    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5582   -4.0749    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9046   -5.6087    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -4.3142   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077   -3.7395   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754   -1.9696    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -2.6979   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774   -1.7982   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   -2.3653   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    0.2114   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.1785   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -0.8680   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -1.0306   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    1.5571   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556    1.4257   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    1.8562   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    0.2685   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.9067    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155    0.6508    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -0.8177    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -0.8326    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.4812    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    0.3938    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    1.4103   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    2.5505    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    3.4455    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    2.2352    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    4.3915   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    3.2642   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    5.4771   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    5.4081    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    3.6594    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    5.1088    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934    3.1802    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736    4.0113   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    1.4135    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245    2.0585   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3655    1.2638   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    1.9313   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879   -0.5155   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.1539   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5955   -0.5917    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830   -0.3030    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5054   -2.2119   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -2.3779    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3112   -3.9545    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -3.3066    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -5.1576    2.1185 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
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 13 14  1  0
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 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 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  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
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 14 54  1  0
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 15 56  1  0
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 17 61  1  0
 18 62  1  0
 18 63  1  0
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 22 70  1  1
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
M  END


  Mrv1533004251523522D          

 26 25  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   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  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C24H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)22-23-25/h24-26H,2-23H2,1H3

> <INCHI_KEY>
RWVSXDXGEPXFDB-UHFFFAOYSA-N

> <FORMULA>
C24H50O2

> <MOLECULAR_WEIGHT>
370.662

> <EXACT_MASS>
370.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.13718492943002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosane-1,3-diol

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
8.237182713000001

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.070157762414187

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.109127566848215

> <JCHEM_PKA_STRONGEST_BASIC>
-2.409143810718599

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
115.78079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracosane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      52.084  13.130   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      56.085  15.440   0.000  0.00  0.00           O+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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   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   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₅₀O₂

Average Mass

370.6620 Da

Monoisotopic Mass

370.38108 Da

IUPAC Name

tetracosane-1,3-diol

Traditional Name

tetracosane-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(O)CCO

InChI Identifier

InChI=1S/C24H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)22-23-25/h24-26H,2-23H2,1H3

InChI Key

RWVSXDXGEPXFDB-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
Papaver orientale	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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycol (CHEBI:52346 )

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	8.92	ALOGPS
logP	8.24	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	15.11	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	115.78 m³·mol⁻¹	ChemAxon
Polarizability	52.14 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

11963188

PDB ID

Not Available

ChEBI ID

52346

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for tetracosane-1,3-diol (NP0276078)

MOL for NP0276078 (tetracosane-1,3-diol)

3D MOL for NP0276078 (tetracosane-1,3-diol)

3D SDF for NP0276078 (tetracosane-1,3-diol)

3D-SDF for NP0276078 (tetracosane-1,3-diol)

PDB for NP0276078 (tetracosane-1,3-diol)

3D PDB for NP0276078 (tetracosane-1,3-diol)

SMILES for NP0276078 (tetracosane-1,3-diol)

INCHI for NP0276078 (tetracosane-1,3-diol)

Structure for NP0276078 (tetracosane-1,3-diol)

3D Structure for NP0276078 (tetracosane-1,3-diol)