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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:36 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030885

Secondary Accession Numbers

HMDB30885

Metabolite Identification

Common Name

1,24-Tetracosanediol

Description

1,24-Tetracosanediol 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, 1,24-tetracosanediol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1,24-Tetracosanediol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241208062D          

 26 25  0  0  0  0            999 V2000
   -2.1232    1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0414    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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0030885
     RDKit          3D
1,24-Tetracosanediol
 76 75  0  0  0  0  0  0  0  0999 V2000
    7.3136   -0.7877   -3.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054    0.3848   -2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.4597   -2.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    1.2795   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    1.0253   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165   -0.1955    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   -1.5101   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -1.9737    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.0459    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.8212    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -0.0500    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.2281    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    1.9701    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.1976    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    0.8473    2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    0.0560    2.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    0.8363    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    0.0444    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -1.2542    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446   -1.1743   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -0.3843   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -0.6162   -2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.3832   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040   -0.6128   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5201    0.3392   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819    1.6449   -2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499   -1.5103   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902    0.7277   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    0.2001   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    2.4188   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.7088   -3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.4810   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    2.1943   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    1.8873    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    1.2330    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -0.1200    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   -0.1811    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -2.2634    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -1.7741   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -1.3677   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -3.0044   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -2.7594    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.5961    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.1942    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -1.1793    3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.7548    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.1295    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    1.8619    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.1105    3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    2.1438    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    2.9566    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.3145    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    1.9191    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    1.7808    3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.2288    3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.8873    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.2965    3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    1.0969    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    1.7984    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    0.6396    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986   -0.2139    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -1.8866    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -1.8772    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.9577   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -2.2654   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    0.7416   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.4919   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810   -1.6209   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    0.1617   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180   -1.0599   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210    0.6931   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0006   -0.3699   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366   -1.6720   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676    0.2481   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5601    0.1977   -3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3017    1.9258   -2.0053 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
 11 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  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 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
 23 70  1  0
 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


  Mrv0541 02241208062D          

 26 25  0  0  0  0            999 V2000
   -2.1232    1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0414    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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030885

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C24H50O2/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26/h25-26H,1-24H2

> <INCHI_KEY>
SPUHPCYLASTIGZ-UHFFFAOYSA-N

> <FORMULA>
C24H50O2

> <MOLECULAR_WEIGHT>
370.6526

> <EXACT_MASS>
370.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.585207597728356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosane-1,24-diol

> <ALOGPS_LOGP>
9.02

> <JCHEM_LOGP>
8.260016629333332

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912294139966564

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
116.08359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracosane-1,24-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030885
     RDKit          3D
1,24-Tetracosanediol
 76 75  0  0  0  0  0  0  0  0999 V2000
    7.3136   -0.7877   -3.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054    0.3848   -2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.4597   -2.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    1.2795   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    1.0253   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165   -0.1955    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   -1.5101   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -1.9737    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.0459    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.8212    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -0.0500    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.2281    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    1.9701    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.1976    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    0.8473    2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    0.0560    2.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    0.8363    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    0.0444    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -1.2542    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446   -1.1743   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -0.3843   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -0.6162   -2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.3832   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040   -0.6128   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5201    0.3392   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819    1.6449   -2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499   -1.5103   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902    0.7277   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    0.2001   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    2.4188   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.7088   -3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.4810   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    2.1943   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    1.8873    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    1.2330    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -0.1200    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   -0.1811    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -2.2634    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -1.7741   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -1.3677   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -3.0044   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -2.7594    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.5961    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.1942    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -1.1793    3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.7548    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.1295    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    1.8619    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.1105    3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    2.1438    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    2.9566    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.3145    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    1.9191    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    1.7808    3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.2288    3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.8873    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.2965    3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    1.0969    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    1.7984    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    0.6396    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986   -0.2139    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -1.8866    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -1.8772    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.9577   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -2.2654   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    0.7416   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.4919   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810   -1.6209   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    0.1617   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180   -1.0599   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210    0.6931   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0006   -0.3699   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366   -1.6720   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676    0.2481   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5601    0.1977   -3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3017    1.9258   -2.0053 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 24 25  1  0
 25 26  1  0
  1 27  1  0
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  3 30  1  0
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  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
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 10 45  1  0
 11 46  1  0
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 12 48  1  0
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 15 54  1  0
 15 55  1  0
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 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.963   1.944   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.617   2.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.617   4.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.271   4.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.074   4.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.074   2.692   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.271   1.944   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.617   2.692   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.963   1.944   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.963   0.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.617  -0.449   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.617  -1.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.963  -2.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.963  -4.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.617  -4.936   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.271  -4.188   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.074  -4.936   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.271  -4.188   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.617  -4.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.963  -4.188   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.963  -2.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.617  -1.944   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.617  -0.449   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.271   0.299   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.074  -0.449   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.074  -1.944   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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0030885
HETATM    1  O1  UNL     1       7.314  -0.788  -3.181  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.805   0.385  -2.589  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.799   1.460  -2.465  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.566   1.280  -1.704  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.547   1.025  -0.262  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.117  -0.195   0.308  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.613  -1.510  -0.076  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.242  -1.974   0.101  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.690  -2.046   1.461  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.413  -0.821   2.229  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.322  -0.050   1.474  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.007   1.228   2.169  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.948   1.970   1.429  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.349   1.198   1.305  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.956   0.847   2.607  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.220   0.056   2.407  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.217   0.836   1.640  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.496   0.044   1.491  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.356  -1.254   0.775  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.845  -1.174  -0.598  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.478  -0.384  -1.644  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.853  -0.616  -2.125  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.898  -0.383  -1.087  1.00  0.00           C  
HETATM   24  C23 UNL     1      -8.304  -0.613  -1.661  1.00  0.00           C  
HETATM   25  C24 UNL     1      -8.520   0.339  -2.782  1.00  0.00           C  
HETATM   26  O2  UNL     1      -8.382   1.645  -2.259  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.950  -1.510  -2.906  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.590   0.728  -3.381  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.443   0.200  -1.719  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.345   2.419  -2.141  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.492   1.709  -3.547  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.964   0.481  -2.256  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.881   2.194  -1.874  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.161   1.887   0.226  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.530   1.233   0.160  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.123  -0.120   1.435  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.229  -0.181   0.091  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.271  -2.263   0.527  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.925  -1.774  -1.143  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.580  -1.368  -0.595  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.178  -3.004  -0.408  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.278  -2.759   2.121  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.686  -2.596   1.376  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.220  -0.194   2.565  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.923  -1.179   3.209  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.448  -0.755   1.461  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.553   0.129   0.423  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.935   1.862   2.120  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.799   1.111   3.250  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.310   2.144   0.394  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.777   2.957   1.878  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.263   0.315   0.646  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.041   1.919   0.773  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.215   1.781   3.192  1.00  0.00           H  
HETATM   55  H29 UNL     1      -0.305   0.229   3.262  1.00  0.00           H  
HETATM   56  H30 UNL     1      -1.925  -0.887   1.853  1.00  0.00           H  
HETATM   57  H31 UNL     1      -2.584  -0.296   3.395  1.00  0.00           H  
HETATM   58  H32 UNL     1      -2.795   1.097   0.643  1.00  0.00           H  
HETATM   59  H33 UNL     1      -3.495   1.798   2.107  1.00  0.00           H  
HETATM   60  H34 UNL     1      -5.326   0.640   1.103  1.00  0.00           H  
HETATM   61  H35 UNL     1      -4.799  -0.214   2.551  1.00  0.00           H  
HETATM   62  H36 UNL     1      -3.553  -1.887   1.341  1.00  0.00           H  
HETATM   63  H37 UNL     1      -5.241  -1.877   0.937  1.00  0.00           H  
HETATM   64  H38 UNL     1      -2.723  -0.958  -0.519  1.00  0.00           H  
HETATM   65  H39 UNL     1      -3.798  -2.265  -0.973  1.00  0.00           H  
HETATM   66  H40 UNL     1      -4.438   0.742  -1.415  1.00  0.00           H  
HETATM   67  H41 UNL     1      -3.804  -0.492  -2.575  1.00  0.00           H  
HETATM   68  H42 UNL     1      -5.981  -1.621  -2.620  1.00  0.00           H  
HETATM   69  H43 UNL     1      -6.009   0.162  -2.955  1.00  0.00           H  
HETATM   70  H44 UNL     1      -6.818  -1.060  -0.247  1.00  0.00           H  
HETATM   71  H45 UNL     1      -6.921   0.693  -0.759  1.00  0.00           H  
HETATM   72  H46 UNL     1      -9.001  -0.370  -0.852  1.00  0.00           H  
HETATM   73  H47 UNL     1      -8.337  -1.672  -1.961  1.00  0.00           H  
HETATM   74  H48 UNL     1      -7.868   0.248  -3.647  1.00  0.00           H  
HETATM   75  H49 UNL     1      -9.560   0.198  -3.171  1.00  0.00           H  
HETATM   76  H50 UNL     1      -9.302   1.926  -2.005  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   76
END

HMDB0030885
     RDKit          3D
1,24-Tetracosanediol
 76 75  0  0  0  0  0  0  0  0999 V2000
    7.3136   -0.7877   -3.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054    0.3848   -2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.4597   -2.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    1.2795   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    1.0253   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165   -0.1955    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   -1.5101   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -1.9737    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.0459    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.8212    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -0.0500    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.2281    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    1.9701    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.1976    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    0.8473    2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    0.0560    2.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    0.8363    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    0.0444    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -1.2542    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446   -1.1743   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -0.3843   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -0.6162   -2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.3832   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040   -0.6128   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5201    0.3392   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819    1.6449   -2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499   -1.5103   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902    0.7277   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    0.2001   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    2.4188   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.7088   -3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    0.4810   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    2.1943   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    1.8873    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    1.2330    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -0.1200    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   -0.1811    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -2.2634    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -1.7741   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -1.3677   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -3.0044   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -2.7594    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.5961    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.1942    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -1.1793    3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.7548    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.1295    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    1.8619    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.1105    3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    2.1438    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    2.9566    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.3145    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    1.9191    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    1.7808    3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.2288    3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.8873    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.2965    3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    1.0969    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    1.7984    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    0.6396    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986   -0.2139    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -1.8866    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -1.8772    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.9577   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -2.2654   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    0.7416   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.4919   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810   -1.6209   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    0.1617   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180   -1.0599   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210    0.6931   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0006   -0.3699   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366   -1.6720   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676    0.2481   -3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5601    0.1977   -3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3017    1.9258   -2.0053 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
 11 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  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 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
 23 70  1  0
 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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₅₀O₂

Average Molecular Weight

370.6526

Monoisotopic Molecular Weight

370.381080844

IUPAC Name

tetracosane-1,24-diol

Traditional Name

tetracosane-1,24-diol

CAS Registry Number

22513-82-2

SMILES

OCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C24H50O2/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26/h25-26H,1-24H2

InChI Key

SPUHPCYLASTIGZ-UHFFFAOYSA-N

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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030885)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030885)

Source

Endogenous

Endogenous (HMDB: HMDB0030885)

Plant

Plant (HMDB: HMDB0030885)

Animal

Animal (HMDB: HMDB0030885)

Exogenous

Food

Food (HMDB: HMDB0030885)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0030885)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030885)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030885)

Lipid metabolism pathway (HMDB: HMDB0030885)

Cellular process

Cell signaling (HMDB: HMDB0030885)

Biochemical process

Lipid transport (HMDB: HMDB0030885)

Role

Biological role

Energy source (HMDB: HMDB0030885)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030885)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	108.4 - 108.6 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.9e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.3e-05 g/L	ALOGPS
logP	9.02	ALOGPS
logP	8.26	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.7	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	23	ChemAxon
Refractivity	116.08 m³·mol⁻¹	ChemAxon
Polarizability	52.59 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.318	31661259
DarkChem	[M-H]-	199.317	31661259
DeepCCS	[M+H]+	190.449	30932474
DeepCCS	[M-H]-	187.954	30932474
DeepCCS	[M-2H]-	222.172	30932474
DeepCCS	[M+Na]+	197.524	30932474
AllCCS	[M+H]+	211.2	32859911
AllCCS	[M+H-H2O]+	208.9	32859911
AllCCS	[M+NH4]+	213.2	32859911
AllCCS	[M+Na]+	213.8	32859911
AllCCS	[M-H]-	200.1	32859911
AllCCS	[M+Na-2H]-	201.9	32859911
AllCCS	[M+HCOO]-	204.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,24-Tetracosanediol	OCCCCCCCCCCCCCCCCCCCCCCCCO	3296.0	Standard polar	33892256
1,24-Tetracosanediol	OCCCCCCCCCCCCCCCCCCCCCCCCO	2889.6	Standard non polar	33892256
1,24-Tetracosanediol	OCCCCCCCCCCCCCCCCCCCCCCCCO	2974.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,24-Tetracosanediol,1TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCO	3002.3	Semi standard non polar	33892256
1,24-Tetracosanediol,2TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	3091.9	Semi standard non polar	33892256
1,24-Tetracosanediol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCO	3225.1	Semi standard non polar	33892256
1,24-Tetracosanediol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	3602.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,24-Tetracosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00n0-5963000000-61ca6df2774a963bef55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,24-Tetracosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-9775410000-0998b11c891ddc973d5a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,24-Tetracosanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,24-Tetracosanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 10V, Positive-QTOF	splash10-0fk9-0009000000-5b561341e6ef01027459	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 20V, Positive-QTOF	splash10-0uk9-1329000000-5e8ce216a50065c7335b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 40V, Positive-QTOF	splash10-0myv-7795000000-6e9dbb4c78342bed2164	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 10V, Negative-QTOF	splash10-014i-0009000000-03377e4eaf5980ab598d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 20V, Negative-QTOF	splash10-014i-0009000000-07b646cbd9390cd53f51	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 40V, Negative-QTOF	splash10-0fdp-6229000000-1303d5f075fe4befe8bb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 10V, Negative-QTOF	splash10-014i-0009000000-cbccff56730da26eb6eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 20V, Negative-QTOF	splash10-014i-0009000000-9990056afc8a39bf091d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 40V, Negative-QTOF	splash10-014i-2239000000-0aa70941c1d89ee31ea4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 10V, Positive-QTOF	splash10-00di-1009000000-a920727aec9fb71a3393	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 20V, Positive-QTOF	splash10-0fk9-8019000000-4875f33a50979992573b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,24-Tetracosanediol 40V, Positive-QTOF	splash10-052g-9000000000-58d7835f2764f52333cf	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002848

KNApSAcK ID

C00058025

Chemspider ID

21121019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12593475

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823431

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
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Showing metabocard for 1,24-Tetracosanediol (HMDB0030885)

MOL for HMDB0030885 (1,24-Tetracosanediol)

3D MOL for HMDB0030885 (1,24-Tetracosanediol)

3D SDF for HMDB0030885 (1,24-Tetracosanediol)

3D-SDF for HMDB0030885 (1,24-Tetracosanediol)

PDB for HMDB0030885 (1,24-Tetracosanediol)

3D PDB for HMDB0030885 (1,24-Tetracosanediol)

SMILES for HMDB0030885 (1,24-Tetracosanediol)

INCHI for HMDB0030885 (1,24-Tetracosanediol)

Structure for HMDB0030885 (1,24-Tetracosanediol)

3D Structure for HMDB0030885 (1,24-Tetracosanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra