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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:42:55 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041070

Secondary Accession Numbers

HMDB41070

Metabolite Identification

Common Name

erythro-6,8-Tricosanediol

Description

erythro-6,8-Tricosanediol 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. Based on a literature review a small amount of articles have been published on erythro-6,8-Tricosanediol.

Structure

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

HMDB0041070
     RDKit          3D
erythro-6,8-Tricosanediol
 73 72  0  0  0  0  0  0  0  0999 V2000
    9.9685    0.6149   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   -0.4870    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3962   -1.2476    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.5758    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    0.5312   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    1.2732   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    0.7363   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -0.3722   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.7933   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.3688   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    0.8633    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.0443    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    1.6653    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    0.5440    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.1624    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -0.3059   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -1.4345   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -0.5302   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515   -1.5559    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -2.8045    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912   -1.7910   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157   -0.5281   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7478   -0.8067   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923    0.5264   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3960    0.9701    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807    0.6048   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721    1.6117   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0948    0.5386   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786   -0.0843    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221   -1.1948    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845   -2.0593    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.8857   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851   -0.1034    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -1.4046    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.3307   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338    0.3021   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    1.7926    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644    2.2125   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    0.5273   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.5862   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -1.3392   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.1405    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.1415   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -1.6063    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    1.1548   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -0.0114   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.0212    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    1.1293    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    2.4247    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    2.8807    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1222   -2.0019    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0678   -1.2996    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5490   -2.1559   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -2.5346    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197   -0.1887    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541    0.2688   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7309   -1.0226   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2243   -1.5963    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9187    1.2675   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5021    0.4859   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371    1.4878    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2673    1.6069    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4352    0.0947    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312222D          

 25 24  0  0  0  0            999 V2000
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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 10  9  1  0  0  0  0
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 17  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0041070

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22-25H,3-21H2,1-2H3

> <INCHI_KEY>
UTABNNBRPUDDNU-UHFFFAOYSA-N

> <FORMULA>
C23H48O2

> <MOLECULAR_WEIGHT>
356.626

> <EXACT_MASS>
356.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.190080805639504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosane-6,8-diol

> <ALOGPS_LOGP>
8.36

> <JCHEM_LOGP>
7.8425741376666664

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027470301903

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221442789168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832777780089

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
110.92059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041070
     RDKit          3D
erythro-6,8-Tricosanediol
 73 72  0  0  0  0  0  0  0  0999 V2000
    9.9685    0.6149   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   -0.4870    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3962   -1.2476    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.5758    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    0.5312   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    1.2732   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    0.7363   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -0.3722   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.7933   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.3688   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    0.8633    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.0443    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    1.6653    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    0.5440    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.1624    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -0.3059   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -1.4345   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -0.5302   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515   -1.5559    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -2.8045    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912   -1.7910   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157   -0.5281   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7478   -0.8067   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923    0.5264   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3960    0.9701    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807    0.6048   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721    1.6117   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0948    0.5386   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786   -0.0843    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221   -1.1948    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845   -2.0593    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.8857   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851   -0.1034    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -1.4046    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.3307   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338    0.3021   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3319   -1.3392   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.1405    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.1415   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -1.6063    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    1.1548   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -0.0114   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.0212    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    1.1293    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    2.4247    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    2.8807    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    2.5512    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    1.4209   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -0.3963    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.8480    2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    1.0814    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.6573    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    0.4921   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.0019    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -0.8812   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428    0.4305   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -1.2996    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -3.5145   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5490   -2.1559   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -2.5346    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197   -0.1887    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541    0.2688   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7309   -1.0226   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2243   -1.5963    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9187    1.2675   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5021    0.4859   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371    1.4878    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2673    1.6069    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4352    0.0947    1.7427 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -17.504  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.837  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.504   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.836  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.170  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.503   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.169  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.835   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.502  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.168   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.834  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.501   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.167  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.833   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.499  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.836   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.166   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.503  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.168  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.835  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.169   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.502   9.336   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.169   7.796   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.502   7.796   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   17                                                       
CONECT    7    5    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   18                                                       
CONECT   17    6   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   22                                                       
CONECT   20   18   23                                                       
CONECT   21   22   23                                                       
CONECT   22   19   21   24                                                  
CONECT   23   20   21   25                                                  
CONECT   24   22                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0041070
HETATM    1  C1  UNL     1       9.969   0.615  -0.523  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.637  -0.487   0.406  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.396  -1.248   0.187  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.071  -0.576   0.303  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.840   0.531  -0.626  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.579   1.273  -0.651  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.281   0.736  -1.013  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.763  -0.372  -0.186  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.351  -0.793  -0.610  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.421   0.369  -0.481  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.368   0.863   0.923  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.443   2.044   1.022  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.942   1.665   0.585  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.446   0.544   1.461  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.867   0.162   1.051  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.972  -0.306  -0.360  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.192  -1.434  -0.617  1.00  0.00           O  
HETATM   18  C17 UNL     1      -4.414  -0.530  -0.704  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.052  -1.556   0.173  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.408  -2.805   0.072  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.491  -1.791  -0.224  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.316  -0.528  -0.118  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.748  -0.807  -0.522  1.00  0.00           C  
HETATM   24  C22 UNL     1      -9.492   0.526  -0.380  1.00  0.00           C  
HETATM   25  C23 UNL     1      -9.396   0.970   1.048  1.00  0.00           C  
HETATM   26  H1  UNL     1       9.481   0.605  -1.496  1.00  0.00           H  
HETATM   27  H2  UNL     1       9.872   1.612  -0.019  1.00  0.00           H  
HETATM   28  H3  UNL     1      11.095   0.539  -0.759  1.00  0.00           H  
HETATM   29  H4  UNL     1       9.579  -0.084   1.468  1.00  0.00           H  
HETATM   30  H5  UNL     1      10.522  -1.195   0.488  1.00  0.00           H  
HETATM   31  H6  UNL     1       8.384  -2.059   0.995  1.00  0.00           H  
HETATM   32  H7  UNL     1       8.440  -1.886  -0.751  1.00  0.00           H  
HETATM   33  H8  UNL     1       7.085  -0.103   1.356  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.331  -1.405   0.317  1.00  0.00           H  
HETATM   35  H10 UNL     1       7.626   1.331  -0.348  1.00  0.00           H  
HETATM   36  H11 UNL     1       7.134   0.302  -1.688  1.00  0.00           H  
HETATM   37  H12 UNL     1       5.480   1.793   0.381  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.764   2.212  -1.308  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.167   0.527  -2.122  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.514   1.586  -0.887  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.332  -1.339  -0.349  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.855  -0.141   0.878  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.430  -1.141  -1.650  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.001  -1.606   0.049  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.589   1.155  -1.233  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.371  -0.011  -0.723  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.052   0.021   1.582  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.388   1.129   1.318  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.398   2.425   2.085  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.849   2.881   0.374  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.621   2.551   0.771  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.921   1.421  -0.483  1.00  0.00           H  
HETATM   53  H28 UNL     1      -0.862  -0.396   1.336  1.00  0.00           H  
HETATM   54  H29 UNL     1      -1.516   0.848   2.525  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.474   1.081   1.153  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.211  -0.657   1.722  1.00  0.00           H  
HETATM   57  H32 UNL     1      -2.609   0.492  -1.039  1.00  0.00           H  
HETATM   58  H33 UNL     1      -2.122  -2.002   0.179  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.481  -0.881  -1.744  1.00  0.00           H  
HETATM   60  H35 UNL     1      -4.943   0.430  -0.535  1.00  0.00           H  
HETATM   61  H36 UNL     1      -5.068  -1.300   1.250  1.00  0.00           H  
HETATM   62  H37 UNL     1      -4.994  -3.515  -0.237  1.00  0.00           H  
HETATM   63  H38 UNL     1      -6.549  -2.156  -1.250  1.00  0.00           H  
HETATM   64  H39 UNL     1      -6.961  -2.535   0.448  1.00  0.00           H  
HETATM   65  H40 UNL     1      -7.320  -0.189   0.937  1.00  0.00           H  
HETATM   66  H41 UNL     1      -6.954   0.269  -0.819  1.00  0.00           H  
HETATM   67  H42 UNL     1      -8.731  -1.023  -1.623  1.00  0.00           H  
HETATM   68  H43 UNL     1      -9.224  -1.596   0.067  1.00  0.00           H  
HETATM   69  H44 UNL     1      -8.919   1.267  -1.004  1.00  0.00           H  
HETATM   70  H45 UNL     1     -10.502   0.486  -0.785  1.00  0.00           H  
HETATM   71  H46 UNL     1      -8.437   1.488   1.260  1.00  0.00           H  
HETATM   72  H47 UNL     1     -10.267   1.607   1.300  1.00  0.00           H  
HETATM   73  H48 UNL     1      -9.435   0.095   1.743  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   18   57
CONECT   17   58
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   71   72   73
END

HMDB0041070
     RDKit          3D
erythro-6,8-Tricosanediol
 73 72  0  0  0  0  0  0  0  0999 V2000
    9.9685    0.6149   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   -0.4870    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3962   -1.2476    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.5758    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    0.5312   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    1.2732   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    0.7363   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -0.3722   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.7933   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.3688   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    0.8633    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.0443    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    1.6653    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    0.5440    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.1624    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -0.3059   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -1.4345   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -0.5302   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515   -1.5559    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -2.8045    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912   -1.7910   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157   -0.5281   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7478   -0.8067   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923    0.5264   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3960    0.9701    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807    0.6048   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721    1.6117   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0948    0.5386   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786   -0.0843    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221   -1.1948    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845   -2.0593    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.8857   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851   -0.1034    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -1.4046    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.3307   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338    0.3021   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    1.7926    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644    2.2125   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    0.5273   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.5862   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -1.3392   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.1405    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.1415   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -1.6063    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    1.1548   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -0.0114   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.0212    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    1.1293    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    2.4247    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    2.8807    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    2.5512    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    1.4209   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -0.3963    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.8480    2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    1.0814    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.6573    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    0.4921   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.0019    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -0.8812   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428    0.4305   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -1.2996    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -3.5145   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5490   -2.1559   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -2.5346    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197   -0.1887    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541    0.2688   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7309   -1.0226   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2243   -1.5963    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9187    1.2675   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5021    0.4859   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4371    1.4878    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2673    1.6069    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4352    0.0947    1.7427 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,8-Tricosanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₂₃H₄₈O₂

Average Molecular Weight

356.626

Monoisotopic Molecular Weight

356.36543078

IUPAC Name

tricosane-6,8-diol

Traditional Name

tricosane-6,8-diol

CAS Registry Number

155800-83-2

SMILES

CCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C23H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22-25H,3-21H2,1-2H3

InChI Key

UTABNNBRPUDDNU-UHFFFAOYSA-N

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041070)
Cell membrane (HMDB: HMDB0041070)

Biofluid or Excreta

Urine (HMDB: HMDB0041070)

Cellular substructure

Membrane (HMDB: HMDB0041070)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041070)

Source

Endogenous

Endogenous (HMDB: HMDB0041070)

Plant

Plant (HMDB: HMDB0041070)

Animal

Animal (HMDB: HMDB0041070)

Exogenous

Food

Food (HMDB: HMDB0041070)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041070)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041070)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041070)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041070)

Nutrient

Nutrient (HMDB: HMDB0041070)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041070)

Emulsifier (HMDB: HMDB0041070)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	56 - 59 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	8.36	ALOGPS
logP	7.84	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	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	20	ChemAxon
Refractivity	110.92 m³·mol⁻¹	ChemAxon
Polarizability	49.19 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]+	193.425	31661259
DarkChem	[M-H]-	195.185	31661259
DeepCCS	[M+H]+	195.727	30932474
DeepCCS	[M-H]-	193.177	30932474
DeepCCS	[M-2H]-	226.574	30932474
DeepCCS	[M+Na]+	202.085	30932474
AllCCS	[M+H]+	212.2	32859911
AllCCS	[M+H-H2O]+	209.8	32859911
AllCCS	[M+NH4]+	214.3	32859911
AllCCS	[M+Na]+	215.0	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	198.3	32859911
AllCCS	[M+HCOO]-	200.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Tricosanediol	CCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3318.9	Standard polar	33892256
erythro-6,8-Tricosanediol	CCCCCCCCCCCCCCCC(O)CC(O)CCCCC	2629.4	Standard non polar	33892256
erythro-6,8-Tricosanediol	CCCCCCCCCCCCCCCC(O)CC(O)CCCCC	2690.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Tricosanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C	2629.9	Semi standard non polar	33892256
erythro-6,8-Tricosanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C	2628.7	Semi standard non polar	33892256
erythro-6,8-Tricosanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2664.3	Semi standard non polar	33892256
erythro-6,8-Tricosanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	2915.8	Semi standard non polar	33892256
erythro-6,8-Tricosanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C	2913.2	Semi standard non polar	33892256
erythro-6,8-Tricosanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3170.1	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 - erythro-6,8-Tricosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-5985000000-37e495a6dff94967db37	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Tricosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-00bi-9402700000-527af27fc202c7ebe384	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Tricosanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Tricosanediol 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 - erythro-6,8-Tricosanediol 10V, Positive-QTOF	splash10-052r-0009000000-dfb2c2dda2545c48cd18	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 20V, Positive-QTOF	splash10-0079-5589000000-8f14976ff836d674049b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 40V, Positive-QTOF	splash10-052g-9670000000-bc2ca243bc0602d58632	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 10V, Negative-QTOF	splash10-0a4i-0019000000-1cbf435cb9b76d290ae1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 20V, Negative-QTOF	splash10-0a4r-2479000000-96ac0824fbee01b47233	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 40V, Negative-QTOF	splash10-052n-7490000000-6e9ffdd26e5d722e9d6f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 10V, Positive-QTOF	splash10-0a4r-2009000000-f8e24299664845bfe9cf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 20V, Positive-QTOF	splash10-0avi-9212000000-242a3b79794b5deb2a16	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-cc18b59b863ef21e7fda	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 10V, Negative-QTOF	splash10-0a4i-0009000000-a165af3d74925526bd37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 20V, Negative-QTOF	splash10-0a4i-1219000000-2c42eb6558a8bd6f83fd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tricosanediol 40V, Negative-QTOF	splash10-0019-7589000000-a1d70dec69d6e068e695	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020945

KNApSAcK ID

Not Available

Chemspider ID

35015091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73074749

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for erythro-6,8-Tricosanediol (HMDB0041070)

MOL for HMDB0041070 (erythro-6,8-Tricosanediol)

3D MOL for HMDB0041070 (erythro-6,8-Tricosanediol)

3D SDF for HMDB0041070 (erythro-6,8-Tricosanediol)

3D-SDF for HMDB0041070 (erythro-6,8-Tricosanediol)

PDB for HMDB0041070 (erythro-6,8-Tricosanediol)

3D PDB for HMDB0041070 (erythro-6,8-Tricosanediol)

SMILES for HMDB0041070 (erythro-6,8-Tricosanediol)

INCHI for HMDB0041070 (erythro-6,8-Tricosanediol)

Structure for HMDB0041070 (erythro-6,8-Tricosanediol)

3D Structure for HMDB0041070 (erythro-6,8-Tricosanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra