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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:02 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031275

Secondary Accession Numbers

HMDB31275

Metabolite Identification

Common Name

erythro-8,10-Pentatriacontanediol

Description

erythro-8,10-Pentatriacontanediol 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. Based on a literature review a significant number of articles have been published on erythro-8,10-Pentatriacontanediol.

Structure

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

  Mrv0541 05061305512D          

 37 36  0  0  0  0            999 V2000
  -15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7066    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2776    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8487    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    7.7487    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  6  1  0  0  0  0
  9  7  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 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  8  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
M  END

HMDB0031275
     RDKit          3D
erythro-8,10-Pentatriacontanediol
109108  0  0  0  0  0  0  0  0999 V2000
    7.0420    1.9524   -6.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.3808   -4.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.9675   -3.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    1.3650   -2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.9577   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258    1.6721   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    2.0975    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248    1.7604    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    2.1622    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    1.8160    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    0.3368    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    0.2049    1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.2390    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -2.0788    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.7511    4.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -1.7368    4.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -0.8019    4.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.9200    4.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -2.2818    4.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -2.6570    3.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -1.7300    2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -1.8272    3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -1.0196    2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -1.2016    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -2.5906    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1549   -2.7111   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -1.4036   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -1.5874   -3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -0.3913   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1981    1.2391   -4.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9872    2.4837   -3.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6459    2.8812   -3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291    4.3156   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061305512D          

 37 36  0  0  0  0            999 V2000
  -15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7066    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9895    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    7.7487    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  6  1  0  0  0  0
  9  7  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 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  8  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031275

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H72O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-35(37)33-34(36)31-29-27-8-6-4-2/h34-37H,3-33H2,1-2H3

> <INCHI_KEY>
MFPJMDCXGYIZMF-UHFFFAOYSA-N

> <FORMULA>
C35H72O2

> <MOLECULAR_WEIGHT>
524.945

> <EXACT_MASS>
524.553231548

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
74.8392927567582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentatriacontane-8,10-diol

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
13.177398117666666

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027371899458

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221344385912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208328638611983

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
166.1326

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentatriacontane-8,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031275
     RDKit          3D
erythro-8,10-Pentatriacontanediol
109108  0  0  0  0  0  0  0  0999 V2000
    7.0420    1.9524   -6.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.3808   -4.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.9675   -3.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    1.3650   -2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.9577   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258    1.6721   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    2.0975    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248    1.7604    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    2.1622    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    1.8160    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    0.3368    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4961   -1.2390    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -2.0788    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1549   -2.7111   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7850   -0.3913   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -0.8163   -3.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9694   -0.0981   -3.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8314    1.5233   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1698    2.1327    3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7444   -0.0881    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -0.0835    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    0.6692    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    0.7861    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 37107  1  0
 37108  1  0
 37109  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     -29.054  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.291  16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -27.720  16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.958  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.386  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.624  16.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -25.053  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.290  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -23.719  16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -22.385  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.052  16.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.718  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.384  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.051  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.717  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.383  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.049  16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.716  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.382  16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.048  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.715  16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.381  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.047  16.774   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.714  16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.380  16.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.046  16.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.957  16.774   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.287  16.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.623  16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.621  16.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.289  16.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.955  16.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.622  16.774   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.956  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.288  16.004   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.956  14.464   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.288  14.464   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    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   27                                                       
CONECT    9    7   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   28                                                       
CONECT   27    8   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   34                                                       
CONECT   32   30   35                                                       
CONECT   33   34   35                                                       
CONECT   34   31   33   36                                                  
CONECT   35   32   33   37                                                  
CONECT   36   34                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0031275
HETATM    1  C1  UNL     1       7.042   1.952  -6.072  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.248   1.381  -4.928  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.730   1.967  -3.584  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.920   1.365  -2.495  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.304   1.958  -1.120  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.726   1.672  -0.871  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.481   2.098   0.283  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.225   1.760   1.658  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.129   2.162   2.515  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.714   1.816   2.275  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.425   0.337   2.196  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.928   0.205   1.994  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.496  -1.239   1.862  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.862  -2.079   3.014  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.407  -1.751   4.369  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.996  -1.737   4.760  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.038  -0.802   4.134  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.360  -0.920   4.771  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.960  -2.282   4.594  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.181  -2.657   3.166  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.151  -1.730   2.444  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.466  -1.827   3.134  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.584  -1.020   2.630  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.999  -1.202   1.202  1.00  0.00           C  
HETATM   25  C25 UNL     1      -5.329  -2.591   0.833  1.00  0.00           C  
HETATM   26  C26 UNL     1      -5.888  -2.884  -0.500  1.00  0.00           C  
HETATM   27  O1  UNL     1      -7.129  -2.161  -0.534  1.00  0.00           O  
HETATM   28  C27 UNL     1      -5.155  -2.711  -1.740  1.00  0.00           C  
HETATM   29  C28 UNL     1      -4.668  -1.404  -2.192  1.00  0.00           C  
HETATM   30  O2  UNL     1      -4.033  -1.587  -3.448  1.00  0.00           O  
HETATM   31  C29 UNL     1      -5.785  -0.391  -2.441  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.736  -0.816  -3.471  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.969  -0.098  -3.781  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.198   1.239  -4.234  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.987   2.484  -3.530  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.646   2.881  -3.102  1.00  0.00           C  
HETATM   37  C35 UNL     1      -6.729   4.316  -2.470  1.00  0.00           C  
HETATM   38  H1  UNL     1       7.814   2.656  -5.680  1.00  0.00           H  
HETATM   39  H2  UNL     1       7.594   1.094  -6.556  1.00  0.00           H  
HETATM   40  H3  UNL     1       6.408   2.462  -6.822  1.00  0.00           H  
HETATM   41  H4  UNL     1       6.395   0.296  -4.855  1.00  0.00           H  
HETATM   42  H5  UNL     1       5.191   1.686  -5.066  1.00  0.00           H  
HETATM   43  H6  UNL     1       6.700   3.058  -3.615  1.00  0.00           H  
HETATM   44  H7  UNL     1       7.797   1.626  -3.551  1.00  0.00           H  
HETATM   45  H8  UNL     1       4.831   1.523  -2.607  1.00  0.00           H  
HETATM   46  H9  UNL     1       6.134   0.272  -2.380  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.603   1.385  -0.438  1.00  0.00           H  
HETATM   48  H11 UNL     1       6.041   3.022  -1.145  1.00  0.00           H  
HETATM   49  H12 UNL     1       8.269   2.116  -1.810  1.00  0.00           H  
HETATM   50  H13 UNL     1       7.865   0.555  -1.084  1.00  0.00           H  
HETATM   51  H14 UNL     1       9.583   1.756   0.068  1.00  0.00           H  
HETATM   52  H15 UNL     1       8.661   3.255   0.173  1.00  0.00           H  
HETATM   53  H16 UNL     1       9.220   1.957   2.245  1.00  0.00           H  
HETATM   54  H17 UNL     1       8.308   0.575   1.699  1.00  0.00           H  
HETATM   55  H18 UNL     1       7.383   1.889   3.596  1.00  0.00           H  
HETATM   56  H19 UNL     1       7.137   3.311   2.602  1.00  0.00           H  
HETATM   57  H20 UNL     1       5.170   2.133   3.262  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.195   2.412   1.497  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.744  -0.088   3.171  1.00  0.00           H  
HETATM   60  H23 UNL     1       6.013  -0.084   1.366  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.404   0.669   2.859  1.00  0.00           H  
HETATM   62  H25 UNL     1       3.657   0.786   1.093  1.00  0.00           H  
HETATM   63  H26 UNL     1       2.465  -1.349   1.551  1.00  0.00           H  
HETATM   64  H27 UNL     1       4.094  -1.643   0.963  1.00  0.00           H  
HETATM   65  H28 UNL     1       4.980  -2.344   3.001  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.425  -3.121   2.783  1.00  0.00           H  
HETATM   67  H30 UNL     1       3.930  -2.423   5.148  1.00  0.00           H  
HETATM   68  H31 UNL     1       3.811  -0.689   4.579  1.00  0.00           H  
HETATM   69  H32 UNL     1       1.874  -1.583   5.890  1.00  0.00           H  
HETATM   70  H33 UNL     1       1.557  -2.798   4.665  1.00  0.00           H  
HETATM   71  H34 UNL     1       0.844  -0.990   3.062  1.00  0.00           H  
HETATM   72  H35 UNL     1       1.326   0.264   4.231  1.00  0.00           H  
HETATM   73  H36 UNL     1      -0.273  -0.649   5.854  1.00  0.00           H  
HETATM   74  H37 UNL     1      -1.020  -0.146   4.325  1.00  0.00           H  
HETATM   75  H38 UNL     1      -0.285  -3.034   5.047  1.00  0.00           H  
HETATM   76  H39 UNL     1      -1.894  -2.373   5.209  1.00  0.00           H  
HETATM   77  H40 UNL     1      -1.529  -3.704   3.144  1.00  0.00           H  
HETATM   78  H41 UNL     1      -0.224  -2.628   2.623  1.00  0.00           H  
HETATM   79  H42 UNL     1      -2.186  -2.116   1.389  1.00  0.00           H  
HETATM   80  H43 UNL     1      -1.711  -0.734   2.418  1.00  0.00           H  
HETATM   81  H44 UNL     1      -3.703  -2.898   3.302  1.00  0.00           H  
HETATM   82  H45 UNL     1      -3.276  -1.444   4.194  1.00  0.00           H  
HETATM   83  H46 UNL     1      -5.454  -1.129   3.301  1.00  0.00           H  
HETATM   84  H47 UNL     1      -4.282   0.063   2.730  1.00  0.00           H  
HETATM   85  H48 UNL     1      -4.123  -0.853   0.597  1.00  0.00           H  
HETATM   86  H49 UNL     1      -5.897  -0.572   1.038  1.00  0.00           H  
HETATM   87  H50 UNL     1      -4.481  -3.305   1.025  1.00  0.00           H  
HETATM   88  H51 UNL     1      -6.155  -2.912   1.566  1.00  0.00           H  
HETATM   89  H52 UNL     1      -6.237  -3.967  -0.469  1.00  0.00           H  
HETATM   90  H53 UNL     1      -7.835  -2.693  -0.045  1.00  0.00           H  
HETATM   91  H54 UNL     1      -4.226  -3.374  -1.676  1.00  0.00           H  
HETATM   92  H55 UNL     1      -5.708  -3.199  -2.596  1.00  0.00           H  
HETATM   93  H56 UNL     1      -3.910  -0.904  -1.592  1.00  0.00           H  
HETATM   94  H57 UNL     1      -4.177  -0.780  -4.009  1.00  0.00           H  
HETATM   95  H58 UNL     1      -5.180   0.463  -2.915  1.00  0.00           H  
HETATM   96  H59 UNL     1      -6.178   0.034  -1.511  1.00  0.00           H  
HETATM   97  H60 UNL     1      -6.189  -0.910  -4.499  1.00  0.00           H  
HETATM   98  H61 UNL     1      -7.038  -1.912  -3.349  1.00  0.00           H  
HETATM   99  H62 UNL     1      -8.589  -0.799  -4.527  1.00  0.00           H  
HETATM  100  H63 UNL     1      -8.698  -0.299  -2.859  1.00  0.00           H  
HETATM  101  H64 UNL     1      -9.319   1.288  -4.594  1.00  0.00           H  
HETATM  102  H65 UNL     1      -7.729   1.349  -5.312  1.00  0.00           H  
HETATM  103  H66 UNL     1      -8.696   2.506  -2.619  1.00  0.00           H  
HETATM  104  H67 UNL     1      -8.444   3.375  -4.126  1.00  0.00           H  
HETATM  105  H68 UNL     1      -5.864   2.897  -3.875  1.00  0.00           H  
HETATM  106  H69 UNL     1      -6.298   2.266  -2.227  1.00  0.00           H  
HETATM  107  H70 UNL     1      -7.210   4.140  -1.481  1.00  0.00           H  
HETATM  108  H71 UNL     1      -5.714   4.707  -2.404  1.00  0.00           H  
HETATM  109  H72 UNL     1      -7.408   4.894  -3.115  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18   71   72
CONECT   18   19   73   74
CONECT   19   20   75   76
CONECT   20   21   77   78
CONECT   21   22   79   80
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   87   88
CONECT   26   27   28   89
CONECT   27   90
CONECT   28   29   91   92
CONECT   29   30   31   93
CONECT   30   94
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37  107  108  109
END

HMDB0031275
     RDKit          3D
erythro-8,10-Pentatriacontanediol
109108  0  0  0  0  0  0  0  0999 V2000
    7.0420    1.9524   -6.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.3808   -4.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.9675   -3.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    1.3650   -2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.9577   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258    1.6721   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    2.0975    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248    1.7604    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    2.1622    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    1.8160    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    0.3368    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    0.2049    1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.2390    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -2.0788    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.7511    4.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -1.7368    4.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -0.8019    4.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.9200    4.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -2.2818    4.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -2.6570    3.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -1.7300    2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -1.8272    3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -1.0196    2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -1.2016    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -2.5906    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8883   -2.8838   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1293   -2.1609   -0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -2.7111   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -1.4036   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -1.5874   -3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -0.3913   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -0.8163   -3.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9694   -0.0981   -3.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1981    1.2391   -4.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9872    2.4837   -3.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6459    2.8812   -3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291    4.3156   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    2.6563   -5.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944    1.0944   -6.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    2.4624   -6.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951    0.2963   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    1.6865   -5.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002    3.0580   -3.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    1.6263   -3.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    1.5233   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    0.2718   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    1.3848   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410    3.0220   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2686    2.1159   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653    0.5551   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5831    1.7564    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2199    1.9573    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3084    0.5746    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830    1.8891    3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    3.3111    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698    2.1327    3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    2.4116    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -0.0881    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -0.0835    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    0.6692    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    0.7861    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -1.3494    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2825    0.0634    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8973   -0.5720    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -3.3055    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552   -2.9120    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8349   -2.6926   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -3.3741   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -3.1993   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -0.9044   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -0.7797   -4.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802    0.4626   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1776    0.0340   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889   -0.9100   -4.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -1.9123   -3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5895   -0.7986   -4.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6976   -0.2986   -2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3187    1.2878   -4.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7292    1.3485   -5.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6964    2.5061   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4440    3.3746   -4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2982    2.2662   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2097    4.1400   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4084    4.8942   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8,10-Pentatriacontanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₃₅H₇₂O₂

Average Molecular Weight

524.945

Monoisotopic Molecular Weight

524.553231548

IUPAC Name

pentatriacontane-8,10-diol

Traditional Name

pentatriacontane-8,10-diol

CAS Registry Number

193419-80-6

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

InChI Identifier

InChI=1S/C35H72O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-35(37)33-34(36)31-29-27-8-6-4-2/h34-37H,3-33H2,1-2H3

InChI Key

MFPJMDCXGYIZMF-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
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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031275)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031275)

Source

Endogenous

Endogenous (HMDB: HMDB0031275)

Plant

Plant (HMDB: HMDB0031275)

Animal

Animal (HMDB: HMDB0031275)

Exogenous

Food

Food (HMDB: HMDB0031275)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031275)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031275)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031275)

Lipid metabolism pathway (HMDB: HMDB0031275)

Cellular process

Cell signaling (HMDB: HMDB0031275)

Biochemical process

Lipid transport (HMDB: HMDB0031275)

Role

Biological role

Energy source (HMDB: HMDB0031275)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031275)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	75 - 78 °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	1.9e-05 g/L	ALOGPS
logP	10.35	ALOGPS
logP	13.18	ChemAxon
logS	-7.4	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	32	ChemAxon
Refractivity	166.13 m³·mol⁻¹	ChemAxon
Polarizability	74.84 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]+	240.211	31661259
DarkChem	[M-H]-	240.931	31661259
DeepCCS	[M+H]+	234.856	30932474
DeepCCS	[M-H]-	232.306	30932474
DeepCCS	[M-2H]-	266.223	30932474
DeepCCS	[M+Na]+	241.575	30932474
AllCCS	[M+H]+	257.8	32859911
AllCCS	[M+H-H2O]+	256.5	32859911
AllCCS	[M+NH4]+	259.0	32859911
AllCCS	[M+Na]+	259.3	32859911
AllCCS	[M-H]-	241.3	32859911
AllCCS	[M+Na-2H]-	244.7	32859911
AllCCS	[M+HCOO]-	248.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-8,10-Pentatriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3163.0	Standard polar	33892256
erythro-8,10-Pentatriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3719.7	Standard non polar	33892256
erythro-8,10-Pentatriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3922.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-8,10-Pentatriacontanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCCC)O[Si](C)(C)C	3854.2	Semi standard non polar	33892256
erythro-8,10-Pentatriacontanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCCC)O[Si](C)(C)C	3854.1	Semi standard non polar	33892256
erythro-8,10-Pentatriacontanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3874.6	Semi standard non polar	33892256
erythro-8,10-Pentatriacontanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCCC)O[Si](C)(C)C(C)(C)C	4166.1	Semi standard non polar	33892256
erythro-8,10-Pentatriacontanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCCC)O[Si](C)(C)C(C)(C)C	4166.5	Semi standard non polar	33892256
erythro-8,10-Pentatriacontanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4431.9	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-8,10-Pentatriacontanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05e9-5913720000-44289beba8c17319a2cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Pentatriacontanediol GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-8431269000-c22e15f73e1b6ad27bf9	2017-10-06	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-8,10-Pentatriacontanediol 10V, Positive-QTOF	splash10-0a6r-0000290000-e02288adacf53089ec1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 20V, Positive-QTOF	splash10-0bvr-2549460000-41468da6cc6a633df9ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 40V, Positive-QTOF	splash10-0nml-3798200000-e0ddd22737ae75dbf691	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 10V, Negative-QTOF	splash10-00di-0001090000-1bfffeabbf4b64c15d48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 20V, Negative-QTOF	splash10-05i4-0607190000-236073ef835c5a700912	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 40V, Negative-QTOF	splash10-004l-4809300000-6d0581c4465a18cb5cae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 10V, Positive-QTOF	splash10-056r-2000190000-1ec11e2b5d286ec36288	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 20V, Positive-QTOF	splash10-0a6r-9102230000-2258036bfefe2c772f13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-e58bb82d4cdc677672b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 10V, Negative-QTOF	splash10-00di-0000090000-a69fb7fdc8afa2de21d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 20V, Negative-QTOF	splash10-00di-0201090000-3145fbd40a94e103816d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Pentatriacontanediol 40V, Negative-QTOF	splash10-00fr-3201930000-9b3163e6be11da62441c	2021-09-22	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

FDB003319

KNApSAcK ID

Not Available

Chemspider ID

23255611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85739786

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-8,10-Pentatriacontanediol (HMDB0031275)

MOL for HMDB0031275 (erythro-8,10-Pentatriacontanediol)

3D MOL for HMDB0031275 (erythro-8,10-Pentatriacontanediol)

3D SDF for HMDB0031275 (erythro-8,10-Pentatriacontanediol)

3D-SDF for HMDB0031275 (erythro-8,10-Pentatriacontanediol)

PDB for HMDB0031275 (erythro-8,10-Pentatriacontanediol)

3D PDB for HMDB0031275 (erythro-8,10-Pentatriacontanediol)

SMILES for HMDB0031275 (erythro-8,10-Pentatriacontanediol)

INCHI for HMDB0031275 (erythro-8,10-Pentatriacontanediol)

Structure for HMDB0031275 (erythro-8,10-Pentatriacontanediol)

3D Structure for HMDB0031275 (erythro-8,10-Pentatriacontanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra