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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:36:55 UTC

Update Date

2022-03-07 02:56:49 UTC

HMDB ID

HMDB0040983

Secondary Accession Numbers

HMDB40983

Metabolite Identification

Common Name

1,17-Heptadecanediol

Description

1,17-Heptadecanediol 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. Thus, 1,17-heptadecanediol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1,17-Heptadecanediol.

Structure

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

HMDB0040983
     RDKit          3D
1,17-Heptadecanediol
 55 54  0  0  0  0  0  0  0  0999 V2000
   -5.3659   -3.9972    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006   -2.7561    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609   -1.7348    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -0.4005   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -0.4715   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.8749   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    1.3762   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    0.4319   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    0.9770    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    2.3103    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.2431   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    1.2990   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.7134    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.7341    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.7018   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -0.2599    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.6425    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655   -2.5630    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -2.4586   -0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267   -3.8347    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -2.8529   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681   -2.3520    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -2.1282   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070   -1.6574    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -0.0496    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    0.3617   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183   -0.7473   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -1.1722   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    0.7877   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    1.5910   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    1.5753    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    2.3783   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.2607   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -0.5501    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.2440    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    1.0699    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610    3.0889    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.6938    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    3.2634   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.9650   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    0.2488   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.3868   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.7152    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.7855    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.2702    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.0229    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.7003   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    0.2861   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561    0.0774    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -0.2386   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -1.9536   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692   -1.7450    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -3.5985    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238   -2.1438    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -2.4357   -0.6633 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
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
M  END


  Mrv0541 05061312182D          

 19 18  0  0  0  0            999 V2000
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    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
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040983

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C17H36O2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h18-19H,1-17H2

> <INCHI_KEY>
WNZVVHVYAKZZBU-UHFFFAOYSA-N

> <FORMULA>
C17H36O2

> <MOLECULAR_WEIGHT>
272.4665

> <EXACT_MASS>
272.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55155074260304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptadecane-1,17-diol

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.148035974333333

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912294139966564

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
83.87659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecane-1,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040983
     RDKit          3D
1,17-Heptadecanediol
 55 54  0  0  0  0  0  0  0  0999 V2000
   -5.3659   -3.9972    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006   -2.7561    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609   -1.7348    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -0.4005   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -0.4715   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.8749   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    1.3762   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    0.4319   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    0.9770    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    2.3103    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.2431   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    1.2990   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.7134    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.7341    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.7018   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -0.2599    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.6425    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655   -2.5630    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -2.4586   -0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267   -3.8347    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -2.8529   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681   -2.3520    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -2.1282   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070   -1.6574    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -0.0496    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    0.3617   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183   -0.7473   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -1.1722   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    0.7877   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    1.5910   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    1.5753    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    2.3783   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.2607   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -0.5501    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.2440    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    1.0699    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610    3.0889    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.6938    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    3.2634   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.9650   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    0.2488   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.3868   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.7152    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.7855    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.2702    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.0229    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.7003   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    0.2861   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561    0.0774    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -0.2386   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -1.9536   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692   -1.7450    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -3.5985    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238   -2.1438    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -2.4357   -0.6633 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
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  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      29.149  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.146  11.439   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0040983
HETATM    1  O1  UNL     1      -5.366  -3.997   0.739  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.801  -2.756   0.419  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.861  -1.735   0.106  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.254  -0.401  -0.219  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.359  -0.471  -1.410  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.759   0.875  -1.754  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.950   1.376  -0.572  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.830   0.432  -0.219  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.080   0.977   0.962  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.499   2.310   0.651  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.436   2.243  -0.510  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.596   1.299  -0.278  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.422   1.713   0.906  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.552   0.734   1.092  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.427   0.702  -0.114  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.602  -0.260   0.040  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.062  -1.643   0.267  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.265  -2.563   0.406  1.00  0.00           C  
HETATM   19  O2  UNL     1       6.976  -2.459  -0.796  1.00  0.00           O  
HETATM   20  H1  UNL     1      -6.327  -3.835   0.925  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.139  -2.853  -0.477  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.168  -2.352   1.234  1.00  0.00           H  
HETATM   23  H4  UNL     1      -6.391  -2.128  -0.812  1.00  0.00           H  
HETATM   24  H5  UNL     1      -6.607  -1.657   0.931  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.707  -0.050   0.703  1.00  0.00           H  
HETATM   26  H7  UNL     1      -6.075   0.362  -0.367  1.00  0.00           H  
HETATM   27  H8  UNL     1      -5.018  -0.747  -2.284  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.524  -1.172  -1.311  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.118   0.788  -2.629  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.566   1.591  -1.983  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.547   1.575   0.323  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.530   2.378  -0.884  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.170   0.261  -1.105  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.260  -0.550   0.134  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.329   0.244   1.326  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.851   1.070   1.786  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.261   3.089   0.444  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.013   2.694   1.582  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.912   3.263  -0.628  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.117   1.965  -1.410  1.00  0.00           H  
HETATM   41  H22 UNL     1       1.287   0.249  -0.232  1.00  0.00           H  
HETATM   42  H23 UNL     1       2.219   1.387  -1.218  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.886   2.715   0.685  1.00  0.00           H  
HETATM   44  H25 UNL     1       1.785   1.786   1.818  1.00  0.00           H  
HETATM   45  H26 UNL     1       3.105  -0.270   1.303  1.00  0.00           H  
HETATM   46  H27 UNL     1       4.080   1.023   2.016  1.00  0.00           H  
HETATM   47  H28 UNL     1       4.842   1.700  -0.312  1.00  0.00           H  
HETATM   48  H29 UNL     1       3.857   0.286  -0.993  1.00  0.00           H  
HETATM   49  H30 UNL     1       6.256   0.077   0.860  1.00  0.00           H  
HETATM   50  H31 UNL     1       6.163  -0.239  -0.902  1.00  0.00           H  
HETATM   51  H32 UNL     1       4.438  -1.954  -0.574  1.00  0.00           H  
HETATM   52  H33 UNL     1       4.469  -1.745   1.197  1.00  0.00           H  
HETATM   53  H34 UNL     1       5.938  -3.598   0.610  1.00  0.00           H  
HETATM   54  H35 UNL     1       6.924  -2.144   1.191  1.00  0.00           H  
HETATM   55  H36 UNL     1       7.951  -2.436  -0.663  1.00  0.00           H  
CONECT    1    2   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   55
END

HMDB0040983
     RDKit          3D
1,17-Heptadecanediol
 55 54  0  0  0  0  0  0  0  0999 V2000
   -5.3659   -3.9972    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006   -2.7561    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609   -1.7348    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -0.4005   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -0.4715   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.8749   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    1.3762   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    0.4319   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    0.9770    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    2.3103    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    2.2431   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    1.2990   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.7134    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.7341    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.7018   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -0.2599    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.6425    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655   -2.5630    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -2.4586   -0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267   -3.8347    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -2.8529   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681   -2.3520    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -2.1282   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070   -1.6574    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -0.0496    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    0.3617   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183   -0.7473   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -1.1722   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    0.7877   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    1.5910   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    1.5753    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    2.3783   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.2607   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -0.5501    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.2440    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    1.0699    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610    3.0889    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.6938    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    3.2634   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.9650   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    0.2488   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.3868   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.7152    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.7855    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.2702    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.0229    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.7003   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    0.2861   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561    0.0774    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -0.2386   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -1.9536   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692   -1.7450    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -3.5985    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238   -2.1438    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -2.4357   -0.6633 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
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₃₆O₂

Average Molecular Weight

272.4665

Monoisotopic Molecular Weight

272.271530396

IUPAC Name

heptadecane-1,17-diol

Traditional Name

heptadecane-1,17-diol

CAS Registry Number

66577-59-1

SMILES

OCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C17H36O2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h18-19H,1-17H2

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040983)
Cell membrane (HMDB: HMDB0040983)

Biofluid or Excreta

Urine (HMDB: HMDB0040983)

Cellular substructure

Membrane (HMDB: HMDB0040983)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040983)

Source

Endogenous

Endogenous (HMDB: HMDB0040983)

Plant

Plant (HMDB: HMDB0040983)

Animal

Animal (HMDB: HMDB0040983)

Exogenous

Food

Food (HMDB: HMDB0040983)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040983)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040983)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040983)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040983)

Nutrient

Nutrient (HMDB: HMDB0040983)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040983)

Emulsifier (HMDB: HMDB0040983)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	96 - 96.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.096 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0021 g/L	ALOGPS
logP	6.24	ALOGPS
logP	5.15	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	83.88 m³·mol⁻¹	ChemAxon
Polarizability	37.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	171.476	31661259
DarkChem	[M-H]-	170.896	31661259
DeepCCS	[M+H]+	169.413	30932474
DeepCCS	[M-H]-	165.393	30932474
DeepCCS	[M-2H]-	203.175	30932474
DeepCCS	[M+Na]+	178.838	30932474
AllCCS	[M+H]+	173.9	32859911
AllCCS	[M+H-H2O]+	170.9	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.5	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	176.2	32859911
AllCCS	[M+HCOO]-	177.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,17-Heptadecanediol	OCCCCCCCCCCCCCCCCCO	2909.7	Standard polar	33892256
1,17-Heptadecanediol	OCCCCCCCCCCCCCCCCCO	2215.5	Standard non polar	33892256
1,17-Heptadecanediol	OCCCCCCCCCCCCCCCCCO	2258.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,17-Heptadecanediol,1TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCO	2321.8	Semi standard non polar	33892256
1,17-Heptadecanediol,2TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCO[Si](C)(C)C	2405.7	Semi standard non polar	33892256
1,17-Heptadecanediol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCO	2564.3	Semi standard non polar	33892256
1,17-Heptadecanediol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	2894.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,17-Heptadecanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4930000000-7e15dc6ce42baf61465b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,17-Heptadecanediol GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-9651200000-b25a224746c0d1fc5f6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,17-Heptadecanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 10V, Positive-QTOF	splash10-05fr-0090000000-b3f975eae92240dc502e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 20V, Positive-QTOF	splash10-0abi-1390000000-9e39b2ce5c9cf11d9979	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 40V, Positive-QTOF	splash10-0a4l-8950000000-aeb541d91531cbf6ccb5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 10V, Negative-QTOF	splash10-00di-0090000000-947eb720328e9d8baf5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 20V, Negative-QTOF	splash10-00di-0090000000-8d62796fc92e4fb33e39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 40V, Negative-QTOF	splash10-006y-6290000000-d051dffe1bd8a2f4150c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 10V, Positive-QTOF	splash10-00di-0090000000-6a3c4b6e945425a96d3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 20V, Positive-QTOF	splash10-05fr-7490000000-f71f47eedd3bf8f46513	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 40V, Positive-QTOF	splash10-0a4m-9000000000-3fdf74bec677bb22b3f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 10V, Negative-QTOF	splash10-00di-0090000000-21b402f2e785eeca9923	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 20V, Negative-QTOF	splash10-00di-0090000000-80976fb3b9de37dcb3ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Heptadecanediol 40V, Negative-QTOF	splash10-01b9-3690000000-66cb7dd82b3f2fa0accd	2021-09-23	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

FDB020841

KNApSAcK ID

Not Available

Chemspider ID

10637049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15232793

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1888421

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 1,17-Heptadecanediol (HMDB0040983)

MOL for HMDB0040983 (1,17-Heptadecanediol)

3D MOL for HMDB0040983 (1,17-Heptadecanediol)

3D SDF for HMDB0040983 (1,17-Heptadecanediol)

3D-SDF for HMDB0040983 (1,17-Heptadecanediol)

PDB for HMDB0040983 (1,17-Heptadecanediol)

3D PDB for HMDB0040983 (1,17-Heptadecanediol)

SMILES for HMDB0040983 (1,17-Heptadecanediol)

INCHI for HMDB0040983 (1,17-Heptadecanediol)

Structure for HMDB0040983 (1,17-Heptadecanediol)

3D Structure for HMDB0040983 (1,17-Heptadecanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra