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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:06 UTC

Update Date

2022-03-07 02:52:15 UTC

HMDB ID

HMDB0029695

Secondary Accession Numbers

HMDB29695

Metabolite Identification

Common Name

Hexacosanal

Description

Hexacosanal, also known as ceraldehyde or N-hexacosan-1-al, belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, hexacosanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Hexacosanal.

Structure

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


  Mrv0541 02241218552D          

 27 26  0  0  0  0            999 V2000
    0.3605   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    1.4432    0.0000 O   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
 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  2  0  0  0  0
M  END

HMDB0029695
     RDKit          3D
Hexacosanal
 79 78  0  0  0  0  0  0  0  0999 V2000
  -10.6019    1.9039   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4409    1.2181   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607    0.2425   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    1.0702   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830    0.2685   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044   -0.7757    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -1.6145    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.7418    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -1.5857    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -0.6653    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.3818    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -0.2043   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -1.0846   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -0.3176   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -1.2082   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -0.4887   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    0.0353    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    0.7678    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -0.1185    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    0.6425    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    1.8245    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    1.4310   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183    0.4993   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    0.1191   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475   -0.5785   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -1.8305   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -2.5179   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6626    2.1692    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0082    2.8212   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2983    1.1925    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1973    2.0131   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3667    0.7062   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943   -0.2002   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4814   -0.5509   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9268    1.8096   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883    1.6392   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9686    0.9901   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050   -0.2246   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -1.4773   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467   -0.3165    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -2.3856    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -2.1445   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578   -0.1953    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -0.0933   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.1311   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -2.3264    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.2198    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.1401    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    1.0253    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    1.0592    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.7016   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    0.6561   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -1.4214   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.0120   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    0.0956    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.5276   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -1.6245   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -2.0424    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -1.2132   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.3161   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.7480    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.7858    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    1.1491    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    1.6399    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186   -0.5200    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -1.0041    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    1.0363    3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -0.0660    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    2.3806    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    2.5412    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    2.3632   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    0.9408   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822   -0.3940    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917    1.0520    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755   -0.5635   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013    1.0515   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772   -0.8781   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    0.0972   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -2.1366   -0.6855 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  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
M  END


  Mrv0541 02241218552D          

 27 26  0  0  0  0            999 V2000
    0.3605   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    1.4432    0.0000 O   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
 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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029695

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h26H,2-25H2,1H3

> <INCHI_KEY>
QAXXQMIHMLTJQI-UHFFFAOYSA-N

> <FORMULA>
C26H52O

> <MOLECULAR_WEIGHT>
380.6905

> <EXACT_MASS>
380.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.84660404639361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosanal

> <ALOGPS_LOGP>
10.34

> <JCHEM_LOGP>
10.543653175333334

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
122.16819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerotoyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029695
     RDKit          3D
Hexacosanal
 79 78  0  0  0  0  0  0  0  0999 V2000
  -10.6019    1.9039   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4409    1.2181   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607    0.2425   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    1.0702   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830    0.2685   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044   -0.7757    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -1.6145    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.7418    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -1.5857    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -0.6653    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.3818    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -0.2043   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -1.0846   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -0.3176   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -1.2082   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -0.4887   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    0.0353    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    0.7678    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -0.1185    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    0.6425    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    1.8245    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    1.4310   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183    0.4993   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    0.1191   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475   -0.5785   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -1.8305   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -2.5179   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6626    2.1692    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0082    2.8212   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2983    1.1925    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1973    2.0131   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3667    0.7062   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943   -0.2002   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4814   -0.5509   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9268    1.8096   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883    1.6392   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9686    0.9901   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050   -0.2246   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -1.4773   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467   -0.3165    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -2.3856    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -2.1445   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578   -0.1953    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -0.0933   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.1311   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -2.3264    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.2198    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.1401    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    1.0253    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    1.0592    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.7016   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    0.6561   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -1.4214   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.0120   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    0.0956    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.5276   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -1.6245   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -2.0424    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -1.2132   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.3161   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.7480    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.7858    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    1.1491    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    1.6399    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186   -0.5200    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -1.0041    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    1.0363    3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -0.0660    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    2.3806    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    2.5412    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    2.3632   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    0.9408   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822   -0.3940    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917    1.0520    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755   -0.5635   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013    1.0515   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772   -0.8781   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    0.0972   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -2.1366   -0.6855 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  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  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       0.673  -1.945   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.673  -0.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.673   0.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.020  -0.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.020  -1.945   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.218  -2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.218  -4.191   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.020  -4.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.673  -4.191   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.673  -4.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.020  -4.191   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.218  -4.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.565  -4.191   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.565  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.218  -1.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.218  -0.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.565   0.299   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.565   1.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.218   2.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.020   1.945   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.673   2.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.673   4.191   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.673   4.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.020   4.191   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.020   2.694   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.218   1.945   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.565   2.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0029695
HETATM    1  C1  UNL     1     -10.602   1.904  -0.062  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.441   1.218  -1.415  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.261   0.243  -1.353  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.047   1.070  -1.017  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.783   0.268  -0.915  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.904  -0.776   0.157  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.681  -1.615   0.314  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.497  -0.742   0.676  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.252  -1.586   0.840  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.114  -0.665   1.206  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.831   0.382   0.184  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.469  -0.204  -1.142  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.257  -1.085  -1.134  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.972  -0.318  -0.676  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.167  -1.208  -0.678  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.413  -0.489  -0.245  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.257   0.035   1.139  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.491   0.768   1.631  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.713  -0.118   1.656  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.907   0.642   2.166  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.223   1.824   1.303  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.526   1.431  -0.119  1.00  0.00           C  
HETATM   23  C23 UNL     1       8.718   0.499  -0.187  1.00  0.00           C  
HETATM   24  C24 UNL     1       9.005   0.119  -1.617  1.00  0.00           C  
HETATM   25  C25 UNL     1       7.848  -0.579  -2.261  1.00  0.00           C  
HETATM   26  C26 UNL     1       7.485  -1.831  -1.556  1.00  0.00           C  
HETATM   27  O1  UNL     1       6.567  -2.518  -1.948  1.00  0.00           O  
HETATM   28  H1  UNL     1     -11.663   2.169   0.057  1.00  0.00           H  
HETATM   29  H2  UNL     1     -10.008   2.821  -0.046  1.00  0.00           H  
HETATM   30  H3  UNL     1     -10.298   1.192   0.736  1.00  0.00           H  
HETATM   31  H4  UNL     1     -10.197   2.013  -2.144  1.00  0.00           H  
HETATM   32  H5  UNL     1     -11.367   0.706  -1.710  1.00  0.00           H  
HETATM   33  H6  UNL     1      -9.194  -0.200  -2.367  1.00  0.00           H  
HETATM   34  H7  UNL     1      -9.481  -0.551  -0.640  1.00  0.00           H  
HETATM   35  H8  UNL     1      -7.927   1.810  -1.854  1.00  0.00           H  
HETATM   36  H9  UNL     1      -8.188   1.639  -0.099  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.969   0.990  -0.689  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.505  -0.225  -1.874  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.732  -1.477  -0.158  1.00  0.00           H  
HETATM   40  H13 UNL     1      -7.247  -0.316   1.099  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.877  -2.386   1.075  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.431  -2.144  -0.624  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.658  -0.195   1.614  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.317  -0.093  -0.206  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.005  -2.131  -0.107  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.376  -2.326   1.660  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.198  -1.220   1.492  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.439  -0.140   2.151  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.008   1.025   0.600  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.682   1.059   0.051  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.335  -0.702  -1.598  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.230   0.656  -1.818  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.089  -1.421  -2.177  1.00  0.00           H  
HETATM   54  H27 UNL     1      -0.408  -2.012  -0.536  1.00  0.00           H  
HETATM   55  H28 UNL     1       0.773   0.096   0.354  1.00  0.00           H  
HETATM   56  H29 UNL     1       1.106   0.528  -1.375  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.285  -1.625  -1.704  1.00  0.00           H  
HETATM   58  H31 UNL     1       2.013  -2.042   0.057  1.00  0.00           H  
HETATM   59  H32 UNL     1       4.276  -1.213  -0.282  1.00  0.00           H  
HETATM   60  H33 UNL     1       3.662   0.316  -0.984  1.00  0.00           H  
HETATM   61  H34 UNL     1       3.030  -0.748   1.887  1.00  0.00           H  
HETATM   62  H35 UNL     1       2.428   0.786   1.207  1.00  0.00           H  
HETATM   63  H36 UNL     1       4.266   1.149   2.632  1.00  0.00           H  
HETATM   64  H37 UNL     1       4.622   1.640   0.961  1.00  0.00           H  
HETATM   65  H38 UNL     1       5.919  -0.520   0.630  1.00  0.00           H  
HETATM   66  H39 UNL     1       5.569  -1.004   2.293  1.00  0.00           H  
HETATM   67  H40 UNL     1       6.646   1.036   3.189  1.00  0.00           H  
HETATM   68  H41 UNL     1       7.738  -0.066   2.262  1.00  0.00           H  
HETATM   69  H42 UNL     1       8.110   2.381   1.698  1.00  0.00           H  
HETATM   70  H43 UNL     1       6.389   2.541   1.306  1.00  0.00           H  
HETATM   71  H44 UNL     1       7.729   2.363  -0.683  1.00  0.00           H  
HETATM   72  H45 UNL     1       6.664   0.941  -0.584  1.00  0.00           H  
HETATM   73  H46 UNL     1       8.582  -0.394   0.440  1.00  0.00           H  
HETATM   74  H47 UNL     1       9.592   1.052   0.213  1.00  0.00           H  
HETATM   75  H48 UNL     1       9.876  -0.564  -1.638  1.00  0.00           H  
HETATM   76  H49 UNL     1       9.201   1.051  -2.184  1.00  0.00           H  
HETATM   77  H50 UNL     1       8.177  -0.878  -3.292  1.00  0.00           H  
HETATM   78  H51 UNL     1       6.987   0.097  -2.413  1.00  0.00           H  
HETATM   79  H52 UNL     1       8.040  -2.137  -0.686  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   26   77   78
CONECT   26   27   27   79
END

HMDB0029695
     RDKit          3D
Hexacosanal
 79 78  0  0  0  0  0  0  0  0999 V2000
  -10.6019    1.9039   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4409    1.2181   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607    0.2425   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    1.0702   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830    0.2685   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044   -0.7757    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -1.6145    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.7418    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -1.5857    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -0.6653    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.3818    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -0.2043   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -1.0846   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -0.3176   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -1.2082   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -0.4887   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    0.0353    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    0.7678    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -0.1185    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    0.6425    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    1.8245    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    1.4310   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183    0.4993   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    0.1191   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475   -0.5785   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -1.8305   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -2.5179   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6626    2.1692    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0082    2.8212   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2983    1.1925    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1973    2.0131   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3667    0.7062   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1943   -0.2002   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4814   -0.5509   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9268    1.8096   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883    1.6392   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9686    0.9901   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050   -0.2246   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -1.4773   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467   -0.3165    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -2.3856    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -2.1445   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578   -0.1953    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -0.0933   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.1311   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -2.3264    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.2198    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.1401    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    1.0253    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    1.0592    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.7016   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    0.6561   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -1.4214   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.0120   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    0.0956    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.5276   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -1.6245   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -2.0424    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -1.2132   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.3161   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.7480    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.7858    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    1.1491    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    1.6399    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186   -0.5200    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -1.0041    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    1.0363    3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -0.0660    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    2.3806    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    2.5412    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    2.3632   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    0.9408   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822   -0.3940    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917    1.0520    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755   -0.5635   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013    1.0515   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772   -0.8781   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    0.0972   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -2.1366   -0.6855 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  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hexacosanal	ChEBI
Ceraldehyde	ChEBI
N-Hexacosan-1-al	ChEBI
N-Hexacosanal	ChEBI

Chemical Formula

C₂₆H₅₂O

Average Molecular Weight

380.6905

Monoisotopic Molecular Weight

380.401816286

IUPAC Name

hexacosanal

Traditional Name

cerotoyl

CAS Registry Number

26627-85-0

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C26H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h26H,2-25H2,1H3

InChI Key

QAXXQMIHMLTJQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty aldehyde (CHEBI:78439 )
2,3-saturated fatty aldehyde (CHEBI:78439 )
Fatty aldehydes (LMFA06000107 )
a fatty aldehyde (CPD-7883 )

Ontology

Not Available

Exogenous (HMDB: HMDB0029695)

Food

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	73 - 73.5 °C	Not Available
Boiling Point	395.00 to 396.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	4.8e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	12.596 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.9e-06 g/L	ALOGPS
logP	10.34	ALOGPS
logP	10.54	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	122.17 m³·mol⁻¹	ChemAxon
Polarizability	54.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.023	31661259
DarkChem	[M-H]-	204.666	31661259
DeepCCS	[M+H]+	197.498	30932474
DeepCCS	[M-H]-	194.948	30932474
DeepCCS	[M-2H]-	229.231	30932474
DeepCCS	[M+Na]+	205.202	30932474
AllCCS	[M+H]+	219.2	32859911
AllCCS	[M+H-H2O]+	217.0	32859911
AllCCS	[M+NH4]+	221.1	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	202.6	32859911
AllCCS	[M+Na-2H]-	205.1	32859911
AllCCS	[M+HCOO]-	208.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.31 minutes	32390414
Predicted by Siyang on May 30, 2022	37.2287 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4283.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1186.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	434.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	658.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	813.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1570.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1572.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3443.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	910.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2849.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1312.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	802.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1197.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	968.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexacosanal	CCCCCCCCCCCCCCCCCCCCCCCCCC=O	3268.1	Standard polar	33892256
Hexacosanal	CCCCCCCCCCCCCCCCCCCCCCCCCC=O	2822.5	Standard non polar	33892256
Hexacosanal	CCCCCCCCCCCCCCCCCCCCCCCCCC=O	2838.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hexacosanal,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C	3014.0	Semi standard non polar	33892256
Hexacosanal,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C	2937.0	Standard non polar	33892256
Hexacosanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	3240.0	Semi standard non polar	33892256
Hexacosanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	3070.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacosanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-074v-5950000000-0eeda6ae4cfe2538b295	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacosanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexacosanal 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 - Hexacosanal 10V, Positive-QTOF	splash10-001i-0009000000-fc4e690ebcb930b0ec8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 20V, Positive-QTOF	splash10-03ec-5349000000-8435a31523b43c6dcbd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 40V, Positive-QTOF	splash10-052f-9664000000-6b0bdeea321a3aa23746	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 10V, Negative-QTOF	splash10-004i-0009000000-4ef3a851d7407fc20124	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 20V, Negative-QTOF	splash10-004i-1009000000-d7eb0766fa3f52485e8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 40V, Negative-QTOF	splash10-0006-9012000000-8120e0e1f3b45c93f124	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 10V, Positive-QTOF	splash10-001i-3009000000-1f2a7146649fbe4e568f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 20V, Positive-QTOF	splash10-053r-9026000000-29195cba96bad59af56f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 40V, Positive-QTOF	splash10-0a4l-9000000000-e2418546c4e129fc68c7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 10V, Negative-QTOF	splash10-004i-0009000000-31beb4d031863a78fe56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 20V, Negative-QTOF	splash10-004i-0009000000-ee6559bb7db3b744e957	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexacosanal 40V, Negative-QTOF	splash10-054o-8019000000-a5b7496b65535237d2b3	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000884

KNApSAcK ID

C00030477

Chemspider ID

2341518

KEGG Compound ID

Not Available

BioCyc ID

CPD-7883

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084462

PDB ID

Not Available

ChEBI ID

78439

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1590981

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 Hexacosanal (HMDB0029695)

MOL for HMDB0029695 (Hexacosanal)

3D MOL for HMDB0029695 (Hexacosanal)

3D SDF for HMDB0029695 (Hexacosanal)

3D-SDF for HMDB0029695 (Hexacosanal)

PDB for HMDB0029695 (Hexacosanal)

3D PDB for HMDB0029695 (Hexacosanal)

SMILES for HMDB0029695 (Hexacosanal)

INCHI for HMDB0029695 (Hexacosanal)

Structure for HMDB0029695 (Hexacosanal)

3D Structure for HMDB0029695 (Hexacosanal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra