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Showing metabocard for Sapiol (HMDB0033177)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:12 UTC
Update Date2022-03-07 02:53:37 UTC
HMDB IDHMDB0033177
Secondary Accession Numbers
  • HMDB33177
Metabolite Identification
Common NameSapiol
DescriptionSapiol, also known as geddyl alcohol or tetratriacontanol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, sapiol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Sapiol.
Structure
Data?1563862363
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033177 (Sapiol)


  Mrv0541 05061306582D          

 35 34  0  0  0  0            999 V2000
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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
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 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
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 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033177 (Sapiol)

HMDB0033177
     RDKit          3D
Sapiol
105104  0  0  0  0  0  0  0  0999 V2000
   -9.3572    2.7656   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1791    3.6130   -3.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4964    4.3218   -2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593    3.5469   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209    2.6470   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    2.0242    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    1.1062    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2147   -0.0382    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122   -1.0102    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -1.8275    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -1.1093    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -2.0879    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -3.0379    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -4.0331    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -4.9127   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5458   -3.5225   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7495   -2.2429    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.3650    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -0.1030    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.0525    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.9003    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.7292   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    1.6807    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0524    2.3667   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33101  1  0
 33102  1  0
 34103  1  0
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 35105  1  0
M  END
Download

3D SDF for HMDB0033177 (Sapiol)


  Mrv0541 05061306582D          

 35 34  0  0  0  0            999 V2000
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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 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 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033177

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3

> <INCHI_KEY>
OULAJFUGPPVRBK-UHFFFAOYSA-N

> <FORMULA>
C34H70O

> <MOLECULAR_WEIGHT>
494.919

> <EXACT_MASS>
494.542666862

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
73.04512407181822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetratriacontan-1-ol

> <ALOGPS_LOGP>
10.80

> <JCHEM_LOGP>
14.142381896

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
160.1649

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geddyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033177 (Sapiol)

HMDB0033177
     RDKit          3D
Sapiol
105104  0  0  0  0  0  0  0  0999 V2000
   -9.3572    2.7656   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1791    3.6130   -3.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4964    4.3218   -2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593    3.5469   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209    2.6470   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    2.0242    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    1.1062    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2147   -0.0382    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122   -1.0102    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946   -1.8275    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -1.1093    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -2.0879    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -3.0379    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -4.0331    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -4.9127   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5458   -3.5225   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -2.2937   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.9396    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -1.7092   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6774   -0.1496    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.1134    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.6477   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.9009   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    1.5766   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    1.6587   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    2.2772   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    2.3247   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616    3.1423    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975    3.1865    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    3.7718    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9427    3.7399    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9471    1.5376    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    2.8672    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297    0.8214    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3875    1.7551    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6732   -0.6425    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7284   -2.5198    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -0.2484    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942   -0.7519    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -1.4310    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -2.5875    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -3.7229    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3832   -5.4354   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0170   -4.8067    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -6.3532    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -5.5343   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -4.7314   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4354   -3.2710   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -1.4412   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2564   -0.9459    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -2.6332    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -2.5810   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.8549   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -1.6034    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -2.2429    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.3650    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -0.1030    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.0525    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.9003    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.7292   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    1.6807    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
M  END
Download

PDB for HMDB0033177 (Sapiol)

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      35.626  22.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      51.631  22.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      52.964  21.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      54.298  22.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      55.632  21.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      56.965  22.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      58.299  21.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      59.633  22.109   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      62.300  22.109   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      63.634  21.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      80.971  22.109   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END
Download

3D PDB for HMDB0033177 (Sapiol)

COMPND    HMDB0033177
HETATM    1  C1  UNL     1      -9.357   2.766  -2.879  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.179   3.613  -3.250  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.496   4.322  -2.146  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.859   3.547  -1.069  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.721   2.647  -0.239  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.790   2.024   0.808  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.532   1.106   1.723  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.215  -0.038   1.100  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.512  -1.010   0.271  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.395  -1.827   0.795  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.163  -1.109   1.192  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.101  -2.088   1.720  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.745  -3.038   0.632  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.669  -4.033   1.088  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.386  -4.913  -0.133  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.338  -5.918   0.142  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.019  -5.448   0.457  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.857  -4.779  -0.523  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.546  -3.522  -1.198  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.339  -2.294  -0.386  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.500  -1.940   0.491  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.795  -1.709  -0.259  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.898  -1.369   0.734  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.677  -0.150   1.524  1.00  0.00           C  
HETATM   25  C25 UNL     1       3.503   1.113   0.805  1.00  0.00           C  
HETATM   26  C26 UNL     1       4.577   1.648  -0.052  1.00  0.00           C  
HETATM   27  C27 UNL     1       4.941   0.901  -1.268  1.00  0.00           C  
HETATM   28  C28 UNL     1       6.067   1.577  -2.082  1.00  0.00           C  
HETATM   29  C29 UNL     1       7.293   1.659  -1.231  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.458   2.277  -1.980  1.00  0.00           C  
HETATM   31  C31 UNL     1       9.687   2.325  -1.114  1.00  0.00           C  
HETATM   32  C32 UNL     1       9.462   3.142   0.117  1.00  0.00           C  
HETATM   33  C33 UNL     1      10.697   3.186   1.000  1.00  0.00           C  
HETATM   34  C34 UNL     1      11.891   3.772   0.320  1.00  0.00           C  
HETATM   35  O1  UNL     1      12.943   3.740   1.254  1.00  0.00           O  
HETATM   36  H1  UNL     1      -9.813   3.056  -1.923  1.00  0.00           H  
HETATM   37  H2  UNL     1     -10.174   2.927  -3.659  1.00  0.00           H  
HETATM   38  H3  UNL     1      -9.166   1.670  -2.923  1.00  0.00           H  
HETATM   39  H4  UNL     1      -7.470   2.921  -3.803  1.00  0.00           H  
HETATM   40  H5  UNL     1      -8.503   4.346  -4.037  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.686   4.988  -2.593  1.00  0.00           H  
HETATM   42  H7  UNL     1      -8.208   5.084  -1.688  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.372   4.293  -0.369  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.953   2.966  -1.451  1.00  0.00           H  
HETATM   45  H10 UNL     1      -8.507   3.249   0.246  1.00  0.00           H  
HETATM   46  H11 UNL     1      -8.200   1.819  -0.807  1.00  0.00           H  
HETATM   47  H12 UNL     1      -5.947   1.538   0.320  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.401   2.867   1.408  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.930   0.821   2.586  1.00  0.00           H  
HETATM   50  H15 UNL     1      -8.387   1.755   2.173  1.00  0.00           H  
HETATM   51  H16 UNL     1      -8.673  -0.643   1.973  1.00  0.00           H  
HETATM   52  H17 UNL     1      -9.151   0.300   0.552  1.00  0.00           H  
HETATM   53  H18 UNL     1      -8.329  -1.716  -0.143  1.00  0.00           H  
HETATM   54  H19 UNL     1      -7.151  -0.547  -0.706  1.00  0.00           H  
HETATM   55  H20 UNL     1      -6.114  -2.559  -0.035  1.00  0.00           H  
HETATM   56  H21 UNL     1      -6.728  -2.520   1.620  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.240  -0.248   1.838  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.694  -0.752   0.206  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.204  -1.431   1.902  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.409  -2.587   2.637  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.600  -3.723   0.342  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.437  -2.537  -0.299  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.813  -3.567   1.522  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.206  -4.684   1.832  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.383  -5.435  -0.305  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.222  -4.239  -0.982  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.305  -6.714  -0.653  1.00  0.00           H  
HETATM   68  H33 UNL     1      -1.705  -6.508   1.048  1.00  0.00           H  
HETATM   69  H34 UNL     1       0.017  -4.807   1.410  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.618  -6.353   0.841  1.00  0.00           H  
HETATM   71  H36 UNL     1       1.069  -5.534  -1.384  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.908  -4.731  -0.074  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.283  -3.570  -1.963  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.435  -3.271  -1.909  1.00  0.00           H  
HETATM   75  H40 UNL     1       0.284  -1.441  -1.153  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.580  -2.244   0.173  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.256  -0.946   0.968  1.00  0.00           H  
HETATM   78  H43 UNL     1       1.642  -2.633   1.343  1.00  0.00           H  
HETATM   79  H44 UNL     1       3.125  -2.581  -0.838  1.00  0.00           H  
HETATM   80  H45 UNL     1       2.712  -0.855  -0.956  1.00  0.00           H  
HETATM   81  H46 UNL     1       4.896  -1.603   0.387  1.00  0.00           H  
HETATM   82  H47 UNL     1       3.749  -2.243   1.520  1.00  0.00           H  
HETATM   83  H48 UNL     1       2.785  -0.365   2.213  1.00  0.00           H  
HETATM   84  H49 UNL     1       4.521  -0.103   2.282  1.00  0.00           H  
HETATM   85  H50 UNL     1       2.571   1.052   0.123  1.00  0.00           H  
HETATM   86  H51 UNL     1       3.236   1.900   1.603  1.00  0.00           H  
HETATM   87  H52 UNL     1       4.331   2.729  -0.266  1.00  0.00           H  
HETATM   88  H53 UNL     1       5.513   1.681   0.616  1.00  0.00           H  
HETATM   89  H54 UNL     1       4.093   0.835  -2.013  1.00  0.00           H  
HETATM   90  H55 UNL     1       5.234  -0.141  -1.100  1.00  0.00           H  
HETATM   91  H56 UNL     1       6.198   0.928  -2.985  1.00  0.00           H  
HETATM   92  H57 UNL     1       5.714   2.573  -2.426  1.00  0.00           H  
HETATM   93  H58 UNL     1       7.584   0.659  -0.904  1.00  0.00           H  
HETATM   94  H59 UNL     1       7.052   2.367  -0.400  1.00  0.00           H  
HETATM   95  H60 UNL     1       8.144   3.272  -2.345  1.00  0.00           H  
HETATM   96  H61 UNL     1       8.675   1.677  -2.899  1.00  0.00           H  
HETATM   97  H62 UNL     1      10.540   2.678  -1.723  1.00  0.00           H  
HETATM   98  H63 UNL     1       9.914   1.253  -0.844  1.00  0.00           H  
HETATM   99  H64 UNL     1       9.143   4.163  -0.132  1.00  0.00           H  
HETATM  100  H65 UNL     1       8.674   2.676   0.738  1.00  0.00           H  
HETATM  101  H66 UNL     1      10.956   2.168   1.365  1.00  0.00           H  
HETATM  102  H67 UNL     1      10.471   3.791   1.900  1.00  0.00           H  
HETATM  103  H68 UNL     1      11.712   4.836   0.074  1.00  0.00           H  
HETATM  104  H69 UNL     1      12.216   3.192  -0.563  1.00  0.00           H  
HETATM  105  H70 UNL     1      13.261   4.621   1.506  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35  105
END
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SMILES for HMDB0033177 (Sapiol)

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
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INCHI for HMDB0033177 (Sapiol)

InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-TetratriacontanolChEBI
Geddyl alcoholChEBI
N-TetratriacontanolChEBI
TetratriacontanolChEBI
Tetratriacontyl alcoholChEBI
Geddic alcoholHMDB
Tetratriacontan-1-olHMDB
SapiolChEBI
Chemical FormulaC34H70O
Average Molecular Weight494.919
Monoisotopic Molecular Weight494.542666862
IUPAC Nametetratriacontan-1-ol
Traditional Namegeddyl alcohol
CAS Registry Number28484-70-0
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI Identifier
InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3
InChI KeyOULAJFUGPPVRBK-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point92 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.0e-05 g/LALOGPS
logP10.8ALOGPS
logP14.14ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity160.16 m³·mol⁻¹ChemAxon
Polarizability73.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+235.32631661259
DarkChem[M-H]-235.92231661259
DeepCCS[M+H]+225.00530932474
DeepCCS[M-H]-222.51630932474
DeepCCS[M-2H]-255.65730932474
DeepCCS[M+Na]+231.34830932474
AllCCS[M+H]+252.332859911
AllCCS[M+H-H2O]+250.932859911
AllCCS[M+NH4]+253.632859911
AllCCS[M+Na]+253.932859911
AllCCS[M-H]-236.632859911
AllCCS[M+Na-2H]-239.832859911
AllCCS[M+HCOO]-243.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.96 minutes32390414
Predicted by Siyang on May 30, 202243.5954 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.87 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid68.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5228.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1291.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid471.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid629.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid990.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1847.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1776.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)132.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4111.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1034.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3342.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1580.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid908.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1289.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA983.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SapiolCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO3060.4Standard polar33892256
SapiolCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO3483.7Standard non polar33892256
SapiolCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO3730.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sapiol,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C3719.9Semi standard non polar33892256
Sapiol,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C3994.3Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011187
KNApSAcK IDNot Available
Chemspider ID161384
KEGG Compound IDNot Available
BioCyc IDCPD-7876
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound185639
PDB IDNot Available
ChEBI ID77415
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.