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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:43:14 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041075

Secondary Accession Numbers

HMDB41075

Metabolite Identification

Common Name

erythro-6,8-Pentacosanediol

Description

erythro-6,8-Pentacosanediol 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-Pentacosanediol.

Structure

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


  Mrv0541 05061312222D          

 27 26  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END

HMDB0041075
     RDKit          3D
erythro-6,8-Pentacosanediol
 79 78  0  0  0  0  0  0  0  0999 V2000
   -9.2737    0.8141    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0051   -0.5109    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9786   -1.6540    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -1.4732   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145   -1.3785    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631   -1.2039   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -1.0949   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    0.0615    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    1.3914    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    2.0588   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    2.4127   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    1.5523   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.5587   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.0652   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.1145   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -0.5870    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.5077    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.3685    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    1.6245    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -0.2165   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268   -0.1707   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394   -0.7347   -1.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082   -0.9777    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137   -0.9482    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089    0.4545    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0228    0.5255    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4414   -0.0103   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2924    1.3159    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8391    1.4973    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7985    0.7060    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131   -0.5140    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8813   -0.6986    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7642   -2.5789    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9446   -1.7208    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -0.4789   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083   -2.2557   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5677   -0.5137    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526   -2.3061    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -2.0519   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755   -0.2920   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.1924   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -2.0308    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126   -0.1683    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.0004    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    2.1490    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299    1.4416    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    1.6290   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    3.0946   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    3.2050   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    3.1367   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.1233   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.9156   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -0.3296   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    0.9658    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.5741   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.7046   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8629    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.6824   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -0.2233    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.4606    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.9293    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    1.3928    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -0.2824    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    2.2985    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834   -1.3400   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    0.2142   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    0.8846   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225   -1.7162   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -2.0352    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -0.5986    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626   -1.5441    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134   -1.4262   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815    1.0691   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328    0.8881    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717    1.5641    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4967   -0.0703    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3597    0.5393   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7335   -1.0800   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    0.1733   -1.7402 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
M  END


  Mrv0541 05061312222D          

 27 26  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041075

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h24-27H,3-23H2,1-2H3

> <INCHI_KEY>
HGYIREHUWCLKJM-UHFFFAOYSA-N

> <FORMULA>
C25H52O2

> <MOLECULAR_WEIGHT>
384.6792

> <EXACT_MASS>
384.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.48079918490856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosane-6,8-diol

> <ALOGPS_LOGP>
8.83

> <JCHEM_LOGP>
8.731711467666669

> <ALOGPS_LOGS>
-6.74

> <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>
120.12259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacosane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041075
     RDKit          3D
erythro-6,8-Pentacosanediol
 79 78  0  0  0  0  0  0  0  0999 V2000
   -9.2737    0.8141    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0051   -0.5109    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9786   -1.6540    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -1.4732   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145   -1.3785    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631   -1.2039   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -1.0949   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    0.0615    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    1.3914    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    2.0588   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    2.4127   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    1.5523   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.5587   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.0652   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.1145   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -0.5870    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.5077    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.3685    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    1.6245    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -0.2165   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268   -0.1707   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394   -0.7347   -1.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082   -0.9777    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137   -0.9482    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089    0.4545    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0228    0.5255    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4414   -0.0103   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2924    1.3159    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8391    1.4973    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7985    0.7060    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131   -0.5140    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8813   -0.6986    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7642   -2.5789    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9446   -1.7208    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -0.4789   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083   -2.2557   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5677   -0.5137    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526   -2.3061    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -2.0519   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755   -0.2920   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.1924   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -2.0308    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126   -0.1683    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.0004    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    2.1490    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299    1.4416    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    1.6290   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    3.0946   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    3.2050   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    3.1367   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.1233   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.9156   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -0.3296   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    0.9658    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.5741   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.7046   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8629    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.6824   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -0.2233    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.4606    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.9293    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    1.3928    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -0.2824    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    2.2985    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834   -1.3400   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    0.2142   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    0.8846   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225   -1.7162   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -2.0352    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -0.5986    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626   -1.5441    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134   -1.4262   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815    1.0691   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328    0.8881    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717    1.5641    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4967   -0.0703    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3597    0.5393   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7335   -1.0800   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    0.1733   -1.7402 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
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 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
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  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
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 10 48  1  0
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 14 55  1  0
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 23 70  1  0
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 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  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     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.476  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.859  10.669   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.526   9.129   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.859   9.129   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   19                                                       
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   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19    6   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   24                                                       
CONECT   22   20   25                                                       
CONECT   23   24   25                                                       
CONECT   24   21   23   26                                                  
CONECT   25   22   23   27                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0041075
HETATM    1  C1  UNL     1      -9.274   0.814   1.179  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.005  -0.511   1.840  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.979  -1.654   0.873  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.912  -1.473  -0.168  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.514  -1.378   0.457  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.563  -1.204  -0.678  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.111  -1.095  -0.235  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.877   0.061   0.668  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.165   1.391   0.171  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.617   2.059  -0.978  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.221   2.413  -1.207  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.088   1.552  -1.426  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.656   0.559  -0.411  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.642  -0.065  -0.965  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.197  -1.114  -0.022  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.534  -0.587   1.317  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.502   0.508   1.426  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.912   0.368   1.045  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.534   1.625   1.268  1.00  0.00           O  
HETATM   20  C19 UNL     1       4.293  -0.216  -0.249  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.827  -0.171  -0.421  1.00  0.00           C  
HETATM   22  O2  UNL     1       6.139  -0.735  -1.686  1.00  0.00           O  
HETATM   23  C21 UNL     1       6.508  -0.978   0.620  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.014  -0.948   0.419  1.00  0.00           C  
HETATM   25  C23 UNL     1       8.509   0.455   0.515  1.00  0.00           C  
HETATM   26  C24 UNL     1      10.023   0.526   0.338  1.00  0.00           C  
HETATM   27  C25 UNL     1      10.441  -0.010  -1.002  1.00  0.00           C  
HETATM   28  H1  UNL     1      -8.292   1.316   1.022  1.00  0.00           H  
HETATM   29  H2  UNL     1      -9.839   1.497   1.876  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.799   0.706   0.226  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.113  -0.514   2.474  1.00  0.00           H  
HETATM   32  H5  UNL     1      -9.881  -0.699   2.525  1.00  0.00           H  
HETATM   33  H6  UNL     1      -8.764  -2.579   1.435  1.00  0.00           H  
HETATM   34  H7  UNL     1      -9.945  -1.721   0.340  1.00  0.00           H  
HETATM   35  H8  UNL     1      -8.076  -0.479  -0.654  1.00  0.00           H  
HETATM   36  H9  UNL     1      -7.908  -2.256  -0.934  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.568  -0.514   1.148  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.353  -2.306   1.037  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.711  -2.052  -1.377  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.875  -0.292  -1.244  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.421  -1.192  -1.092  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.928  -2.031   0.376  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.613  -0.168   1.556  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.921   0.000   1.203  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.050   2.149   1.054  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.330   1.442   0.110  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.053   1.629  -1.971  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.170   3.095  -1.050  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.166   3.205  -2.076  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.917   3.137  -0.327  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.179   2.123  -1.830  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.329   0.916  -2.369  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.343  -0.330  -0.355  1.00  0.00           H  
HETATM   54  H27 UNL     1      -0.547   0.966   0.588  1.00  0.00           H  
HETATM   55  H28 UNL     1       0.351  -0.574  -1.900  1.00  0.00           H  
HETATM   56  H29 UNL     1       1.384   0.705  -1.209  1.00  0.00           H  
HETATM   57  H30 UNL     1       0.344  -1.863   0.114  1.00  0.00           H  
HETATM   58  H31 UNL     1       1.959  -1.682  -0.552  1.00  0.00           H  
HETATM   59  H32 UNL     1       0.556  -0.223   1.771  1.00  0.00           H  
HETATM   60  H33 UNL     1       1.783  -1.461   1.997  1.00  0.00           H  
HETATM   61  H34 UNL     1       2.513   0.929   2.499  1.00  0.00           H  
HETATM   62  H35 UNL     1       2.052   1.393   0.854  1.00  0.00           H  
HETATM   63  H36 UNL     1       4.415  -0.282   1.863  1.00  0.00           H  
HETATM   64  H37 UNL     1       4.212   2.298   0.625  1.00  0.00           H  
HETATM   65  H38 UNL     1       4.083  -1.340  -0.257  1.00  0.00           H  
HETATM   66  H39 UNL     1       3.866   0.214  -1.150  1.00  0.00           H  
HETATM   67  H40 UNL     1       6.126   0.885  -0.459  1.00  0.00           H  
HETATM   68  H41 UNL     1       6.323  -1.716  -1.566  1.00  0.00           H  
HETATM   69  H42 UNL     1       6.177  -2.035   0.513  1.00  0.00           H  
HETATM   70  H43 UNL     1       6.278  -0.599   1.645  1.00  0.00           H  
HETATM   71  H44 UNL     1       8.463  -1.544   1.261  1.00  0.00           H  
HETATM   72  H45 UNL     1       8.213  -1.426  -0.550  1.00  0.00           H  
HETATM   73  H46 UNL     1       8.081   1.069  -0.311  1.00  0.00           H  
HETATM   74  H47 UNL     1       8.233   0.888   1.485  1.00  0.00           H  
HETATM   75  H48 UNL     1      10.372   1.564   0.424  1.00  0.00           H  
HETATM   76  H49 UNL     1      10.497  -0.070   1.134  1.00  0.00           H  
HETATM   77  H50 UNL     1      11.360   0.539  -1.321  1.00  0.00           H  
HETATM   78  H51 UNL     1      10.733  -1.080  -0.966  1.00  0.00           H  
HETATM   79  H52 UNL     1       9.624   0.173  -1.740  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   20   63
CONECT   19   64
CONECT   20   21   65   66
CONECT   21   22   23   67
CONECT   22   68
CONECT   23   24   69   70
CONECT   24   25   71   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   77   78   79
END

HMDB0041075
     RDKit          3D
erythro-6,8-Pentacosanediol
 79 78  0  0  0  0  0  0  0  0999 V2000
   -9.2737    0.8141    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0051   -0.5109    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9786   -1.6540    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -1.4732   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145   -1.3785    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631   -1.2039   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -1.0949   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    0.0615    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    1.3914    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    2.0588   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    2.4127   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    1.5523   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.5587   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.0652   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.1145   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -0.5870    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.5077    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.3685    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    1.6245    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -0.2165   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268   -0.1707   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394   -0.7347   -1.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082   -0.9777    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137   -0.9482    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089    0.4545    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0228    0.5255    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4414   -0.0103   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2924    1.3159    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8391    1.4973    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7985    0.7060    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1131   -0.5140    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8813   -0.6986    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7642   -2.5789    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9446   -1.7208    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -0.4789   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083   -2.2557   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5677   -0.5137    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526   -2.3061    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105   -2.0519   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755   -0.2920   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.1924   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -2.0308    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126   -0.1683    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.0004    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    2.1490    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299    1.4416    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    1.6290   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    3.0946   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    3.2050   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    3.1367   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.1233   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.9156   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -0.3296   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    0.9658    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.5741   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.7046   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8629    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.6824   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -0.2233    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.4606    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.9293    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    1.3928    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -0.2824    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    2.2985    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834   -1.3400   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    0.2142   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    0.8846   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225   -1.7162   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -2.0352    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -0.5986    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626   -1.5441    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134   -1.4262   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815    1.0691   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328    0.8881    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717    1.5641    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4967   -0.0703    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3597    0.5393   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7335   -1.0800   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    0.1733   -1.7402 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₅H₅₂O₂

Average Molecular Weight

384.6792

Monoisotopic Molecular Weight

384.396730908

IUPAC Name

pentacosane-6,8-diol

Traditional Name

pentacosane-6,8-diol

CAS Registry Number

155800-84-3

SMILES

CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C25H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h24-27H,3-23H2,1-2H3

InChI Key

HGYIREHUWCLKJM-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: HMDB0041075)
Cell membrane (HMDB: HMDB0041075)

Biofluid or Excreta

Urine (HMDB: HMDB0041075)

Cellular substructure

Membrane (HMDB: HMDB0041075)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041075)

Source

Endogenous

Endogenous (HMDB: HMDB0041075)

Plant

Plant (HMDB: HMDB0041075)

Animal

Animal (HMDB: HMDB0041075)

Exogenous

Food

Food (HMDB: HMDB0041075)

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: HMDB0041075)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041075)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041075)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041075)

Nutrient

Nutrient (HMDB: HMDB0041075)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041075)

Emulsifier (HMDB: HMDB0041075)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	59 - 62 °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	7.0e-05 g/L	ALOGPS
logP	8.83	ALOGPS
logP	8.73	ChemAxon
logS	-6.7	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	22	ChemAxon
Refractivity	120.12 m³·mol⁻¹	ChemAxon
Polarizability	53.48 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]+	202.005	31661259
DarkChem	[M-H]-	202.416	31661259
DeepCCS	[M+H]+	202.586	30932474
DeepCCS	[M-H]-	200.035	30932474
DeepCCS	[M-2H]-	233.238	30932474
DeepCCS	[M+Na]+	208.929	30932474
AllCCS	[M+H]+	221.6	32859911
AllCCS	[M+H-H2O]+	219.4	32859911
AllCCS	[M+NH4]+	223.5	32859911
AllCCS	[M+Na]+	224.1	32859911
AllCCS	[M-H]-	202.6	32859911
AllCCS	[M+Na-2H]-	204.9	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Pentacosanediol	CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3227.8	Standard polar	33892256
erythro-6,8-Pentacosanediol	CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	2824.5	Standard non polar	33892256
erythro-6,8-Pentacosanediol	CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	2894.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Pentacosanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C	2834.0	Semi standard non polar	33892256
erythro-6,8-Pentacosanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C	2831.8	Semi standard non polar	33892256
erythro-6,8-Pentacosanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2871.5	Semi standard non polar	33892256
erythro-6,8-Pentacosanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	3123.8	Semi standard non polar	33892256
erythro-6,8-Pentacosanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C	3120.2	Semi standard non polar	33892256
erythro-6,8-Pentacosanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3379.2	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-Pentacosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-4968000000-09a5c11c63dd1184f601	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Pentacosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-05ic-9411520000-a41922695ff6b9d33c83	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Pentacosanediol 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-Pentacosanediol 10V, Positive-QTOF	splash10-014r-0009000000-1050e13d3f7bf10b5d82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 20V, Positive-QTOF	splash10-014s-4479000000-25f3f9eb47dc40c1219d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 40V, Positive-QTOF	splash10-059f-7592000000-dee92c59b7b601b94d80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 10V, Negative-QTOF	splash10-001i-0009000000-1a0915b95177b0cdf2e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 20V, Negative-QTOF	splash10-0159-2369000000-2d3ef28e817d2bcf9c60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 40V, Negative-QTOF	splash10-015a-7392000000-fbba7d60b3f88d5b8f44	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 10V, Negative-QTOF	splash10-001i-0009000000-b64a6e8404cfd62146b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 20V, Negative-QTOF	splash10-001i-1219000000-bcaf02ae93089b6765d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 40V, Negative-QTOF	splash10-03yj-5229000000-d5799f84d02e675025b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 10V, Positive-QTOF	splash10-00kr-2009000000-b0a00470fd35e2965ebc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 20V, Positive-QTOF	splash10-06dr-9212000000-7b969937ee681b47fab4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Pentacosanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-e63f1e425515cb89a5ea	2021-09-24	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

FDB020950

KNApSAcK ID

Not Available

Chemspider ID

35015095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85095318

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-Pentacosanediol (HMDB0041075)

MOL for HMDB0041075 (erythro-6,8-Pentacosanediol)

3D MOL for HMDB0041075 (erythro-6,8-Pentacosanediol)

3D SDF for HMDB0041075 (erythro-6,8-Pentacosanediol)

3D-SDF for HMDB0041075 (erythro-6,8-Pentacosanediol)

PDB for HMDB0041075 (erythro-6,8-Pentacosanediol)

3D PDB for HMDB0041075 (erythro-6,8-Pentacosanediol)

SMILES for HMDB0041075 (erythro-6,8-Pentacosanediol)

INCHI for HMDB0041075 (erythro-6,8-Pentacosanediol)

Structure for HMDB0041075 (erythro-6,8-Pentacosanediol)

3D Structure for HMDB0041075 (erythro-6,8-Pentacosanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra