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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:46:45 UTC

Update Date

2021-09-23 06:46:45 UTC

HMDB ID

HMDB0302121

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nonacosan-13-ol

Description

Nonacosan-13-ol is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Nonacosan-13-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Nonacosan-13-ol can be found in common pea, which makes nonacosan-13-ol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212252D          

 30 29  0  0  0  0            999 V2000
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 29 30  1  0  0  0  0
M  END

HMDB0302121
     RDKit          3D
Nonacosan-13-ol
 90 89  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241212252D          

 30 29  0  0  0  0            999 V2000
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302121

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H60O/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-29(30)27-25-23-21-19-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3

> <INCHI_KEY>
SNRLCXQLRQLJNF-UHFFFAOYSA-N

> <FORMULA>
C29H60O

> <MOLECULAR_WEIGHT>
424.7861

> <EXACT_MASS>
424.464416542

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
61.56790424194584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosan-12-ol

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
11.969498660666666

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748227330182367

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
136.9007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosan-12-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302121
     RDKit          3D
Nonacosan-13-ol
 90 89  0  0  0  0  0  0  0  0999 V2000
   10.6310    2.1925   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4823    1.0243   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051   -0.2875   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848   -1.4793   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346   -1.8136   -2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1869   -2.0859   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483   -0.9501   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -1.3183   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956   -0.0786    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.2757    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -0.6205    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.8155    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    0.4170    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    1.6188    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    1.3639   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    1.0501    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    2.2020    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    1.9058    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    0.7589    2.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    1.6777    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989    1.3964    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495    0.1949    2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817    0.0232    2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170   -0.1349    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9440   -0.3157    2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9318   -0.4707    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5713   -1.6767    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5182   -1.9109   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5338   -0.7308   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5034   -1.0074   -3.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242    1.8814    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    3.0237   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6839    2.4722   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4490    1.0620   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    1.2021   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605   -0.1804   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4597   -0.3685   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4745   -1.3606   -2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1182   -2.3444   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598   -2.7626   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -1.0742   -3.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.3365   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325   -3.0382   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852   -0.0895   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928   -0.6278   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -1.5433   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -2.1454    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    0.2190    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    0.7966   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    0.7199    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -1.0088    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -1.5696   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    0.1872   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.6350    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.1442    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    0.2596    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    0.6410    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    1.8465    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    2.4943    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    2.2906   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    0.5651   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    0.1333    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.9213   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    2.4381    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    3.1241    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    2.7193    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    0.7280    3.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    2.6083    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    0.8563    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    2.2690    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    1.2239    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    0.2440    3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -0.7451    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -0.9136    3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    0.8896    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5524    0.7210    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1676   -1.0155    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9434   -1.3099    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2330    0.4789    2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7797    0.4206    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9639   -0.4819    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5062   -2.5678    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720   -1.4904   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1395   -2.7902   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5498   -2.1097   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5298   -0.4855   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9241    0.1445   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0240   -1.6939   -3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7953   -0.0499   -3.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4167   -1.4664   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
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 22 72  1  0
 22 73  1  0
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 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.135   3.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.469   3.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.469   1.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.135   0.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.801   1.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.801   3.190   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.468   3.960   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.802   3.960   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.136   3.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.470   3.960   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.803   3.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.137   3.960   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.471   3.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.804   3.960   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.138   3.190   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.472   3.960   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.802   0.880   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.136   1.650   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.470   0.880   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.803   1.650   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.137   0.880   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.471   1.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.804   0.880   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.138   1.650   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.472   0.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.805   1.650   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.139   0.880   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.473   1.650   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.807   0.880   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.140   1.650   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    8                                                       
CONECT    3    4   17                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    2    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                                                            
CONECT   17    3   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                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0302121
HETATM    1  C1  UNL     1      10.631   2.192  -0.923  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.482   1.024  -1.875  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.805  -0.287  -1.187  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.685  -1.479  -2.040  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.435  -1.814  -2.720  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.187  -2.086  -2.006  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.648  -0.950  -1.222  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.324  -1.318  -0.539  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.896  -0.079   0.216  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.587  -0.276   0.961  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.460  -0.620   0.038  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.181  -0.815   0.803  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.792   0.417   1.548  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.575   1.619   0.658  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.488   1.364  -0.338  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.845   1.050   0.329  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.255   2.202   1.177  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.562   1.906   1.869  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.391   0.759   2.669  1.00  0.00           O  
HETATM   20  C19 UNL     1      -3.635   1.678   0.877  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.999   1.396   1.408  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.149   0.195   2.265  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.582   0.023   2.725  1.00  0.00           C  
HETATM   24  C23 UNL     1      -7.517  -0.135   1.566  1.00  0.00           C  
HETATM   25  C24 UNL     1      -8.944  -0.316   2.054  1.00  0.00           C  
HETATM   26  C25 UNL     1      -9.932  -0.471   0.922  1.00  0.00           C  
HETATM   27  C26 UNL     1      -9.571  -1.677   0.105  1.00  0.00           C  
HETATM   28  C27 UNL     1     -10.518  -1.911  -1.042  1.00  0.00           C  
HETATM   29  C28 UNL     1     -10.534  -0.731  -1.989  1.00  0.00           C  
HETATM   30  C29 UNL     1     -11.503  -1.007  -3.142  1.00  0.00           C  
HETATM   31  H1  UNL     1      10.124   1.881   0.036  1.00  0.00           H  
HETATM   32  H2  UNL     1      10.007   3.024  -1.314  1.00  0.00           H  
HETATM   33  H3  UNL     1      11.684   2.472  -0.751  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.449   1.062  -2.275  1.00  0.00           H  
HETATM   35  H5  UNL     1      11.174   1.202  -2.738  1.00  0.00           H  
HETATM   36  H6  UNL     1      11.960  -0.180  -1.020  1.00  0.00           H  
HETATM   37  H7  UNL     1      10.460  -0.368  -0.155  1.00  0.00           H  
HETATM   38  H8  UNL     1      11.474  -1.361  -2.865  1.00  0.00           H  
HETATM   39  H9  UNL     1      11.118  -2.344  -1.456  1.00  0.00           H  
HETATM   40  H10 UNL     1       9.660  -2.763  -3.337  1.00  0.00           H  
HETATM   41  H11 UNL     1       9.251  -1.074  -3.571  1.00  0.00           H  
HETATM   42  H12 UNL     1       7.379  -2.337  -2.775  1.00  0.00           H  
HETATM   43  H13 UNL     1       8.233  -3.038  -1.411  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.385  -0.090  -1.880  1.00  0.00           H  
HETATM   45  H15 UNL     1       8.293  -0.628  -0.394  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.593  -1.543  -1.335  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.473  -2.145   0.163  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.643   0.219   0.979  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.787   0.797  -0.458  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.398   0.720   1.457  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.724  -1.009   1.774  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.745  -1.570  -0.500  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.368   0.187  -0.714  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.276  -1.635   1.550  1.00  0.00           H  
HETATM   55  H25 UNL     1       1.400  -1.144   0.080  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.834   0.260   2.094  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.569   0.641   2.302  1.00  0.00           H  
HETATM   58  H28 UNL     1       2.503   1.846   0.092  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.387   2.494   1.297  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.334   2.291  -0.920  1.00  0.00           H  
HETATM   61  H31 UNL     1       0.785   0.565  -1.022  1.00  0.00           H  
HETATM   62  H32 UNL     1      -0.828   0.133   0.920  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.568   0.921  -0.507  1.00  0.00           H  
HETATM   64  H34 UNL     1      -0.529   2.438   1.983  1.00  0.00           H  
HETATM   65  H35 UNL     1      -1.331   3.124   0.541  1.00  0.00           H  
HETATM   66  H36 UNL     1      -2.833   2.719   2.583  1.00  0.00           H  
HETATM   67  H37 UNL     1      -1.477   0.728   3.028  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.734   2.608   0.244  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.407   0.856   0.155  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.417   2.269   1.993  1.00  0.00           H  
HETATM   71  H41 UNL     1      -5.646   1.224   0.496  1.00  0.00           H  
HETATM   72  H42 UNL     1      -4.528   0.244   3.209  1.00  0.00           H  
HETATM   73  H43 UNL     1      -4.835  -0.745   1.772  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.653  -0.914   3.325  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.825   0.890   3.363  1.00  0.00           H  
HETATM   76  H46 UNL     1      -7.552   0.721   0.872  1.00  0.00           H  
HETATM   77  H47 UNL     1      -7.168  -1.015   0.993  1.00  0.00           H  
HETATM   78  H48 UNL     1      -8.943  -1.310   2.590  1.00  0.00           H  
HETATM   79  H49 UNL     1      -9.233   0.479   2.765  1.00  0.00           H  
HETATM   80  H50 UNL     1      -9.780   0.421   0.246  1.00  0.00           H  
HETATM   81  H51 UNL     1     -10.964  -0.482   1.286  1.00  0.00           H  
HETATM   82  H52 UNL     1      -9.506  -2.568   0.729  1.00  0.00           H  
HETATM   83  H53 UNL     1      -8.572  -1.490  -0.370  1.00  0.00           H  
HETATM   84  H54 UNL     1     -10.139  -2.790  -1.610  1.00  0.00           H  
HETATM   85  H55 UNL     1     -11.550  -2.110  -0.705  1.00  0.00           H  
HETATM   86  H56 UNL     1      -9.530  -0.486  -2.363  1.00  0.00           H  
HETATM   87  H57 UNL     1     -10.924   0.144  -1.406  1.00  0.00           H  
HETATM   88  H58 UNL     1     -11.024  -1.694  -3.869  1.00  0.00           H  
HETATM   89  H59 UNL     1     -11.795  -0.050  -3.633  1.00  0.00           H  
HETATM   90  H60 UNL     1     -12.417  -1.466  -2.728  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   20   66
CONECT   19   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   88   89   90
END

HMDB0302121
     RDKit          3D
Nonacosan-13-ol
 90 89  0  0  0  0  0  0  0  0999 V2000
   10.6310    2.1925   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4823    1.0243   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051   -0.2875   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848   -1.4793   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346   -1.8136   -2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1869   -2.0859   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483   -0.9501   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -1.3183   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956   -0.0786    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.2757    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -0.6205    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.8155    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    0.4170    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    1.6188    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    1.3639   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    1.0501    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    2.2020    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    1.9058    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    0.7589    2.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    1.6777    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989    1.3964    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495    0.1949    2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817    0.0232    2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170   -0.1349    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9440   -0.3157    2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9318   -0.4707    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5713   -1.6767    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5182   -1.9109   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5338   -0.7308   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5034   -1.0074   -3.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242    1.8814    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    3.0237   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6839    2.4722   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4490    1.0620   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    1.2021   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605   -0.1804   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4597   -0.3685   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4745   -1.3606   -2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1182   -2.3444   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598   -2.7626   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -1.0742   -3.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.3365   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325   -3.0382   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852   -0.0895   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928   -0.6278   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -1.5433   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -2.1454    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    0.2190    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    0.7966   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    0.7199    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -1.0088    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -1.5696   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    0.1872   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.6350    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.1442    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    0.2596    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    0.6410    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    1.8465    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    2.4943    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    2.2906   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    0.5651   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    0.1333    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.9213   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    2.4381    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    3.1241    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    2.7193    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    0.7280    3.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    2.6083    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    0.8563    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    2.2690    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    1.2239    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    0.2440    3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -0.7451    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -0.9136    3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    0.8896    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5524    0.7210    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1676   -1.0155    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9434   -1.3099    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2330    0.4789    2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7797    0.4206    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9639   -0.4819    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5062   -2.5678    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720   -1.4904   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1395   -2.7902   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5498   -2.1097   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5298   -0.4855   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9241    0.1445   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0240   -1.6939   -3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7953   -0.0499   -3.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4167   -1.4664   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
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 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
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 22 73  1  0
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 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
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 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₆₀O

Average Molecular Weight

424.7861

Monoisotopic Molecular Weight

424.464416542

IUPAC Name

nonacosan-12-ol

Traditional Name

nonacosan-12-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C29H60O/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-29(30)27-25-23-21-19-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3

InChI Key

SNRLCXQLRQLJNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common pea (FooDB: FOOD00141)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	10.35	ALOGPS
logP	11.97	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	136.9 m³·mol⁻¹	ChemAxon
Polarizability	61.57 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
AllCCS	[M+H]+	235.481	32859911
AllCCS	[M+H-H2O]+	233.652	32859911
AllCCS	[M+Na]+	237.643	32859911
AllCCS	[M+NH4]+	237.162	32859911
AllCCS	[M-H]-	213.369	32859911
AllCCS	[M+Na-2H]-	216.314	32859911
AllCCS	[M+HCOO]-	219.712	32859911
DeepCCS	[M+H]+	212.808	30932474
DeepCCS	[M-H]-	210.341	30932474
DeepCCS	[M-2H]-	243.46	30932474
DeepCCS	[M+Na]+	219.151	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 10V, Positive-QTOF	splash10-0a6r-0000900000-ba56d9ab06504f7336a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 20V, Positive-QTOF	splash10-0a6r-3397700000-d7297fb739ed522dcf7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 40V, Positive-QTOF	splash10-002u-7596000000-d86ec711449214104624	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 10V, Negative-QTOF	splash10-00di-0000900000-892e2b440e3464b926d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 20V, Negative-QTOF	splash10-00di-0020900000-3368bf494173b8b4ba5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 40V, Negative-QTOF	splash10-05o9-0492100000-cdd6a7b35cae5540b593	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 10V, Positive-QTOF	splash10-0a6r-1001900000-d3501b068c20003f4680	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 20V, Positive-QTOF	splash10-0a4i-9112700000-49804c06579ed732621a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-6c5f757a256bd85249bd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 10V, Negative-QTOF	splash10-00di-0000900000-a2dcead32faa75ab536e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 20V, Negative-QTOF	splash10-00di-0000900000-a77bc72527b262158d68	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosan-13-ol 40V, Negative-QTOF	splash10-0600-0129400000-7c335bcbcaaed5b27552	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001882

KNApSAcK ID

Not Available

Chemspider ID

59696288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91184113

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

Not Available

Showing metabocard for Nonacosan-13-ol (HMDB0302121)

MOL for HMDB0302121 (Nonacosan-13-ol)

3D MOL for HMDB0302121 (Nonacosan-13-ol)

3D SDF for HMDB0302121 (Nonacosan-13-ol)

3D-SDF for HMDB0302121 (Nonacosan-13-ol)

PDB for HMDB0302121 (Nonacosan-13-ol)

3D PDB for HMDB0302121 (Nonacosan-13-ol)

SMILES for HMDB0302121 (Nonacosan-13-ol)

INCHI for HMDB0302121 (Nonacosan-13-ol)

Structure for HMDB0302121 (Nonacosan-13-ol)

3D Structure for HMDB0302121 (Nonacosan-13-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra