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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:18:40 UTC

Update Date

2021-09-23 17:18:40 UTC

HMDB ID

HMDB0302375

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anteisomontanyl alcohol

Description

Anteisomontanyl alcohol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Anteisomontanyl alcohol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Anteisomontanyl alcohol can be found in brussel sprouts, which makes anteisomontanyl alcohol a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212592D          

 29 28  0  0  0  0            999 V2000
   -5.9812    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0226    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8805    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5950    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  END

HMDB0302375
     RDKit          3D
Anteisomontanyl alcohol
 87 86  0  0  0  0  0  0  0  0999 V2000
  -12.6355   -0.0576   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2908   -0.8985   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282   -1.5614   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1916    1.0699    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2597   -1.6982   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241212592D          

 29 28  0  0  0  0            999 V2000
   -5.9812    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0302375

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C28H58O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(2)27-29/h28-29H,3-27H2,1-2H3

> <INCHI_KEY>
DSQOFHNRHMPJPY-UHFFFAOYSA-N

> <FORMULA>
C28H58O

> <MOLECULAR_WEIGHT>
410.7595

> <EXACT_MASS>
410.448766478

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
59.79911875267392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylheptacosan-1-ol

> <ALOGPS_LOGP>
10.29

> <JCHEM_LOGP>
11.395374067333332

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832291982244

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7410255548696645

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
132.4295

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylheptacosan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302375
     RDKit          3D
Anteisomontanyl alcohol
 87 86  0  0  0  0  0  0  0  0999 V2000
  -12.6355   -0.0576   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5323    0.2915   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6880   -0.9431   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5571   -0.7114    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6160    0.3651    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9652    0.0861   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451   -1.1503   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125   -1.2046    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.0943   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.3102    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    0.7082    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    0.7250   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    1.7499   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.5278    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.1990    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.0405   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.0507   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    1.0072   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110    2.0302   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646    2.3614    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    1.3652    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    0.3131    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267   -0.7927    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403   -1.7749    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534   -1.8095    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2908   -0.8985   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282   -1.5614   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0351    0.3592   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481   -0.1116    0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1830   -0.1463   -2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9995   -1.0801   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4450    0.6979   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9499    1.1115   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9805    0.6014    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3467   -1.3912   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3647   -1.7015    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0162   -0.3508    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0755   -1.6718    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9009    0.5885    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2258    1.2974    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7847   -0.0292   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4167    1.0018   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342   -1.2458   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7876   -2.0222   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547   -1.2662    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -2.1579   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -0.2231   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4335    0.9043   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -1.3372    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.3598    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    1.7090    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    0.4115    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -0.2797   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    0.8838   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.8067   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    2.7616   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    1.5630    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    2.3718    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -0.5937    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.1082    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -0.0291   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.9592   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    2.0811   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    0.7799   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    1.0699    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.0590   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    2.9857   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    1.7440   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    3.2662   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    2.8502    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    0.9208   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627    1.9902    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    0.8375    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -0.2233    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532   -0.3494    2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311   -1.3699    2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -2.2015    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537   -2.7864    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -2.0354    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128   -2.8653   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -0.7270   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1634   -2.4985   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2597   -1.6982   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7969   -0.7878   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3506    0.9882   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706    0.9161    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4021    0.4181    1.2329 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
 19 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
 26 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  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     -11.165   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.831   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.498   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.164   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.830   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.497   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.163   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.829   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.496   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.838   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.172   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.505   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.839   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.173   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.506   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.840   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.174   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.508   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.841   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.175   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.509   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.842   6.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.176   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.510   6.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.843   5.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.177   6.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.511   5.335   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.499   6.105   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.831   7.645   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3   29                                                  
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                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0302375
HETATM    1  C1  UNL     1     -12.635  -0.058  -1.295  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.532   0.292  -0.308  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.688  -0.943  -0.099  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.557  -0.711   0.866  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.616   0.365   0.410  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.965   0.086  -0.901  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.145  -1.150  -0.943  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.013  -1.205   0.009  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.001  -0.094  -0.183  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.931  -0.310   0.861  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.833   0.708   0.839  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.108   0.725  -0.485  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.015   1.750  -0.493  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.038   1.528   0.560  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.739   0.199   0.420  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.432   0.040  -0.891  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.486   1.051  -1.191  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.616   1.007  -0.126  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.611   2.030  -0.495  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.765   2.361   0.329  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.814   1.365   0.705  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.371   0.313   1.585  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.227  -0.793   2.080  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.840  -1.775   1.234  1.00  0.00           C  
HETATM   25  C25 UNL     1       8.953  -1.810   0.343  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.291  -0.899  -0.750  1.00  0.00           C  
HETATM   27  C27 UNL     1      10.528  -1.561  -1.527  1.00  0.00           C  
HETATM   28  C28 UNL     1      10.035   0.359  -0.217  1.00  0.00           C  
HETATM   29  O1  UNL     1      11.248  -0.112   0.390  1.00  0.00           O  
HETATM   30  H1  UNL     1     -12.183  -0.146  -2.298  1.00  0.00           H  
HETATM   31  H2  UNL     1     -12.999  -1.080  -1.024  1.00  0.00           H  
HETATM   32  H3  UNL     1     -13.445   0.698  -1.241  1.00  0.00           H  
HETATM   33  H4  UNL     1     -10.950   1.112  -0.784  1.00  0.00           H  
HETATM   34  H5  UNL     1     -11.980   0.601   0.639  1.00  0.00           H  
HETATM   35  H6  UNL     1     -10.347  -1.391  -1.041  1.00  0.00           H  
HETATM   36  H7  UNL     1     -11.365  -1.702   0.388  1.00  0.00           H  
HETATM   37  H8  UNL     1     -10.016  -0.351   1.824  1.00  0.00           H  
HETATM   38  H9  UNL     1      -9.075  -1.672   1.063  1.00  0.00           H  
HETATM   39  H10 UNL     1      -7.901   0.589   1.226  1.00  0.00           H  
HETATM   40  H11 UNL     1      -9.226   1.297   0.289  1.00  0.00           H  
HETATM   41  H12 UNL     1      -8.785  -0.029  -1.658  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.417   1.002  -1.210  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.734  -1.246  -1.980  1.00  0.00           H  
HETATM   44  H15 UNL     1      -7.788  -2.022  -0.788  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.355  -1.266   1.062  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.458  -2.158  -0.175  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.493  -0.223  -1.184  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.434   0.904  -0.181  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.515  -1.337   0.697  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.444  -0.360   1.843  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.183   1.709   1.139  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.083   0.412   1.630  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.671  -0.280  -0.688  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.824   0.884  -1.330  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.581   1.807  -1.517  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.458   2.762  -0.272  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.437   1.563   1.547  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.770   2.372   0.537  1.00  0.00           H  
HETATM   59  H30 UNL     1      -0.051  -0.594   0.469  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.464   0.108   1.242  1.00  0.00           H  
HETATM   61  H32 UNL     1       0.709  -0.029  -1.720  1.00  0.00           H  
HETATM   62  H33 UNL     1       1.948  -0.959  -0.863  1.00  0.00           H  
HETATM   63  H34 UNL     1       2.130   2.081  -1.257  1.00  0.00           H  
HETATM   64  H35 UNL     1       2.943   0.780  -2.164  1.00  0.00           H  
HETATM   65  H36 UNL     1       3.192   1.070   0.859  1.00  0.00           H  
HETATM   66  H37 UNL     1       3.987  -0.059  -0.276  1.00  0.00           H  
HETATM   67  H38 UNL     1       4.017   2.986  -0.774  1.00  0.00           H  
HETATM   68  H39 UNL     1       4.975   1.744  -1.558  1.00  0.00           H  
HETATM   69  H40 UNL     1       6.280   3.266  -0.183  1.00  0.00           H  
HETATM   70  H41 UNL     1       5.367   2.850   1.284  1.00  0.00           H  
HETATM   71  H42 UNL     1       7.211   0.921  -0.250  1.00  0.00           H  
HETATM   72  H43 UNL     1       7.663   1.990   1.148  1.00  0.00           H  
HETATM   73  H44 UNL     1       5.882   0.838   2.493  1.00  0.00           H  
HETATM   74  H45 UNL     1       5.471  -0.223   1.139  1.00  0.00           H  
HETATM   75  H46 UNL     1       7.953  -0.349   2.854  1.00  0.00           H  
HETATM   76  H47 UNL     1       6.531  -1.370   2.811  1.00  0.00           H  
HETATM   77  H48 UNL     1       6.932  -2.202   0.564  1.00  0.00           H  
HETATM   78  H49 UNL     1       7.954  -2.786   1.861  1.00  0.00           H  
HETATM   79  H50 UNL     1       9.956  -2.035   0.951  1.00  0.00           H  
HETATM   80  H51 UNL     1       8.913  -2.865  -0.175  1.00  0.00           H  
HETATM   81  H52 UNL     1       8.554  -0.727  -1.479  1.00  0.00           H  
HETATM   82  H53 UNL     1      10.163  -2.498  -1.939  1.00  0.00           H  
HETATM   83  H54 UNL     1      11.260  -1.698  -0.711  1.00  0.00           H  
HETATM   84  H55 UNL     1      10.797  -0.788  -2.246  1.00  0.00           H  
HETATM   85  H56 UNL     1      10.351   0.988  -1.057  1.00  0.00           H  
HETATM   86  H57 UNL     1       9.471   0.916   0.504  1.00  0.00           H  
HETATM   87  H58 UNL     1      11.402   0.418   1.233  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   28   81
CONECT   27   82   83   84
CONECT   28   29   85   86
CONECT   29   87
END

HMDB0302375
     RDKit          3D
Anteisomontanyl alcohol
 87 86  0  0  0  0  0  0  0  0999 V2000
  -12.6355   -0.0576   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5323    0.2915   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6880   -0.9431   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5571   -0.7114    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6160    0.3651    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9652    0.0861   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451   -1.1503   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125   -1.2046    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.0943   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.3102    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    0.7082    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    0.7250   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    1.7499   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.5278    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.1990    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.0405   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.0507   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    1.0072   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110    2.0302   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646    2.3614    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    1.3652    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    0.3131    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267   -0.7927    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403   -1.7749    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534   -1.8095    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2908   -0.8985   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282   -1.5614   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0351    0.3592   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481   -0.1116    0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1830   -0.1463   -2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9995   -1.0801   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4450    0.6979   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9499    1.1115   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9805    0.6014    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3467   -1.3912   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3647   -1.7015    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0162   -0.3508    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0755   -1.6718    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9009    0.5885    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2258    1.2974    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7847   -0.0292   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4167    1.0018   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342   -1.2458   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7876   -2.0222   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547   -1.2662    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -2.1579   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -0.2231   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4335    0.9043   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -1.3372    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.3598    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    1.7090    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    0.4115    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -0.2797   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    0.8838   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.8067   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    2.7616   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    1.5630    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    2.3718    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -0.5937    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.1082    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -0.0291   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.9592   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    2.0811   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    0.7799   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    1.0699    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.0590   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    2.9857   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    1.7440   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    3.2662   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    2.8502    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    0.9208   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627    1.9902    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    0.8375    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -0.2233    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532   -0.3494    2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311   -1.3699    2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -2.2015    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537   -2.7864    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -2.0354    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128   -2.8653   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -0.7270   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1634   -2.4985   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2597   -1.6982   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7969   -0.7878   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3506    0.9882   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706    0.9161    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4021    0.4181    1.2329 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
 19 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
 26 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₅₈O

Average Molecular Weight

410.7595

Monoisotopic Molecular Weight

410.448766478

IUPAC Name

2-methylheptacosan-1-ol

Traditional Name

2-methylheptacosan-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(C)CO

InChI Identifier

InChI=1S/C28H58O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(2)27-29/h28-29H,3-27H2,1-2H3

InChI Key

DSQOFHNRHMPJPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302375)

Food

Vegetable

Cabbage

Brussel sprouts (FooDB: FOOD00032)

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	10.29	ALOGPS
logP	11.4	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	17.42	ChemAxon
pKa (Strongest Basic)	-1.7	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	25	ChemAxon
Refractivity	132.43 m³·mol⁻¹	ChemAxon
Polarizability	59.8 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]+	228.242	32859911
AllCCS	[M+H-H2O]+	226.319	32859911
AllCCS	[M+Na]+	230.517	32859911
AllCCS	[M+NH4]+	230.011	32859911
AllCCS	[M-H]-	210.728	32859911
AllCCS	[M+Na-2H]-	213.906	32859911
AllCCS	[M+HCOO]-	217.56	32859911
DeepCCS	[M+H]+	208.338	30932474
DeepCCS	[M-H]-	205.787	30932474
DeepCCS	[M-2H]-	239.07	30932474
DeepCCS	[M+Na]+	214.681	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 - Anteisomontanyl alcohol 10V, Positive-QTOF	splash10-03dl-1119700000-814e3d954d80afcacdb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 20V, Positive-QTOF	splash10-0006-5449100000-800b769afb67bb17aab1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 40V, Positive-QTOF	splash10-0006-6895000000-3ef3a8566e8a704b3298	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 10V, Negative-QTOF	splash10-0a4i-0002900000-640dc534a3f67a80271d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 20V, Negative-QTOF	splash10-0a4i-0008900000-6ed5bc97256230b32ecb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 40V, Negative-QTOF	splash10-004l-4339000000-f8de4dff6f31e1e1bd29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 10V, Positive-QTOF	splash10-03di-2004900000-c5407a5be0bdb5f2d7e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 20V, Positive-QTOF	splash10-06r6-9003200000-db32fabd868cdeca7dc9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 40V, Positive-QTOF	splash10-0a4l-9000000000-9b6340516245c5a23a73	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 10V, Negative-QTOF	splash10-0a4i-0000900000-85a7e6de9e3041ff01e6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 20V, Negative-QTOF	splash10-0a4i-0001900000-a09e3312e2ff0d3e9fe8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisomontanyl alcohol 40V, Negative-QTOF	splash10-0a4i-4009500000-69314968e2d408983e0c	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

FDB004326

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Anteisomontanyl alcohol (HMDB0302375)

MOL for HMDB0302375 (Anteisomontanyl alcohol)

3D MOL for HMDB0302375 (Anteisomontanyl alcohol)

3D SDF for HMDB0302375 (Anteisomontanyl alcohol)

3D-SDF for HMDB0302375 (Anteisomontanyl alcohol)

PDB for HMDB0302375 (Anteisomontanyl alcohol)

3D PDB for HMDB0302375 (Anteisomontanyl alcohol)

SMILES for HMDB0302375 (Anteisomontanyl alcohol)

INCHI for HMDB0302375 (Anteisomontanyl alcohol)

Structure for HMDB0302375 (Anteisomontanyl alcohol)

3D Structure for HMDB0302375 (Anteisomontanyl alcohol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra