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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:34 UTC

Update Date

2021-04-29 21:02:50 UTC

HMDB ID

HMDB0002063

Secondary Accession Numbers

HMDB02063

Metabolite Identification

Common Name

Heptacosanoic acid

Description

Heptacosanoic acid is a fatty acid found in follicular casts (the abnormal impactation of a sebaceous follicle) implicated as the preclinical lesion of acne vulgaris. (PMID: 2940302 ). Heptacosanoic acid is one of the fatty acids found that contribute to a significant increase in the microviscosity of erythrocyte membranes in patients affected with adrenoleukodystrophy (ALD) and adrenomyeloneuropathy (AMN). (PMID: 6874949 ). Heptacosanoic acid has been found in the adrenal cortex and brain, in adrenoleukodystrophy and Zellweger syndrome in humans. (PMID: 3806133 ). Heptacosanoic acid has been found in blood and tissues of patients with different genetic peroxisomal disorder (Refsum's disease, X-linked adrenoleukodystrophy, neonatal adrenoleukodystrophy or Zellweger syndrome). (PMID: 2474624 ).

Structure

MOL SDF 3D SDF PDB 3D PDB SMILES InChI

      
  Mrv1652301082022582D          

 29 28  0  0  0  0            999 V2000
   16.4854   -5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4883   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2028   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7738   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9173   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0593   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6318   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3449   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3463   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6304   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0607   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9159   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7752   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2014   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4898   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4869   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2042   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7724   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9187   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0580   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6332   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3434   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3477   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6290   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0622   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9145   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7766   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END


  Mrv0541 02231219202D          

 29 28  0  0  0  0            999 V2000
   16.4855   -3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -5.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4883   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2028   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7739   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9173   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0593   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6318   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3449   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3463   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6304   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0607   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9159   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7752   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2014   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4898   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4869   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2042   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7724   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9187   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0580   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6332   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3434   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3477   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6290   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0622   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9145   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7766   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002063

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)

> <INCHI_KEY>
VXZBFBRLRNDJCS-UHFFFAOYSA-N

> <FORMULA>
C27H54O2

> <MOLECULAR_WEIGHT>
410.7165

> <EXACT_MASS>
410.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
58.00529507559777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosanoic acid

> <ALOGPS_LOGP>
9.98

> <JCHEM_LOGP>
11.146838092666666

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.69459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:82})
 83 82  0  0  0  0  0  0  0  0999 V2000
   17.4664   -0.4971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9680   -0.4789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4696   -0.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2268    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9711   -0.4427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727   -0.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -0.4064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -0.3881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -0.3699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -0.3518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.5406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -0.3337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    0.5588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5177   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605    0.5771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0162   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2589    0.5951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5146   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7574    0.6134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9941   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2091    0.3227   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8920   -1.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4618   -1.1264    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4618   -1.1264   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3609    0.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    1.0246    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    1.0246   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9634   -1.1082   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9634   -1.1082    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7298    1.0428    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7298    1.0428   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4650   -1.0901   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4650   -1.0901    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2314    1.0609    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2314    1.0609   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9666   -1.0719   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9666   -1.0719    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329    1.0791    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329    1.0791   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682   -1.0537   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682   -1.0537    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    1.0973    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    1.0973   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -1.0356   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7361    1.1154    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    1.1154   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -1.0174   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2377    1.1336   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -0.9992   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -0.9992    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2607    1.1518   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7560    1.2063   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7528    1.2426   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 15  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 16  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 17  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 18  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 19  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 20  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 21  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 22  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 23  1  0  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 24  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 25  1  0  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 25 26  1  0  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 27  1  0  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 83  1  0  0  0  0
M  END
$$$$

HEADER    PROTEIN                                 08-JAN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-20         0                                  
HETATM    1  O   UNK     0      30.773  -9.460   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.107  -7.150   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      49.445  -9.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.779  -8.690   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.111  -8.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.112  -9.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.777  -9.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      53.446  -8.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      45.444  -8.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.780  -9.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.110  -9.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.113  -8.690   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.776  -8.690   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      57.447  -9.460   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.443  -9.460   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.781  -8.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.109  -8.690   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      60.115  -9.460   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.775  -9.460   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      61.448  -8.690   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.442  -8.690   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      62.782  -9.460   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.108  -9.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      64.116  -8.690   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.774  -8.690   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      65.449  -9.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.440  -9.460   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      66.783  -8.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.107  -8.690   0.000  0.00  0.00           C+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26                                                            
CONECT   29    1    2   27                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1      17.466  -0.497   0.000  1.00  0.00           C  
HETATM    2  C   UNL     1      16.224   0.395   0.000  1.00  0.00           C  
HETATM    3  C   UNL     1      14.968  -0.479   0.000  1.00  0.00           C  
HETATM    4  C   UNL     1      13.725   0.414   0.000  1.00  0.00           C  
HETATM    5  C   UNL     1      12.470  -0.461   0.000  1.00  0.00           C  
HETATM    6  C   UNL     1      11.227   0.432   0.000  1.00  0.00           C  
HETATM    7  C   UNL     1       9.971  -0.443   0.000  1.00  0.00           C  
HETATM    8  C   UNL     1       8.728   0.450   0.000  1.00  0.00           C  
HETATM    9  C   UNL     1       7.473  -0.424   0.000  1.00  0.00           C  
HETATM   10  C   UNL     1       6.230   0.468   0.000  1.00  0.00           C  
HETATM   11  C   UNL     1       4.974  -0.406   0.000  1.00  0.00           C  
HETATM   12  C   UNL     1       3.732   0.486   0.000  1.00  0.00           C  
HETATM   13  C   UNL     1       2.476  -0.388   0.000  1.00  0.00           C  
HETATM   14  C   UNL     1       1.233   0.504   0.000  1.00  0.00           C  
HETATM   15  C   UNL     1      -0.022  -0.370   0.000  1.00  0.00           C  
HETATM   16  C   UNL     1      -1.265   0.522   0.000  1.00  0.00           C  
HETATM   17  C   UNL     1      -2.521  -0.352   0.000  1.00  0.00           C  
HETATM   18  C   UNL     1      -3.764   0.541   0.000  1.00  0.00           C  
HETATM   19  C   UNL     1      -5.019  -0.334   0.000  1.00  0.00           C  
HETATM   20  C   UNL     1      -6.262   0.559   0.000  1.00  0.00           C  
HETATM   21  C   UNL     1      -7.518  -0.315   0.000  1.00  0.00           C  
HETATM   22  C   UNL     1      -8.761   0.577   0.000  1.00  0.00           C  
HETATM   23  C   UNL     1     -10.016  -0.297   0.000  1.00  0.00           C  
HETATM   24  C   UNL     1     -11.259   0.595   0.000  1.00  0.00           C  
HETATM   25  C   UNL     1     -12.515  -0.279   0.000  1.00  0.00           C  
HETATM   26  C   UNL     1     -13.757   0.613   0.000  1.00  0.00           C  
HETATM   27  C   UNL     1     -14.994  -0.248   0.000  1.00  0.00           C  
HETATM   28  O   UNL     1     -16.209   0.323   0.000  1.00  0.00           O  
HETATM   29  O   UNL     1     -14.892  -1.452   0.000  1.00  0.00           O  
HETATM   30  H   UNL     1      17.462  -1.126   0.890  1.00  0.00           H  
HETATM   31  H   UNL     1      17.462  -1.126  -0.890  1.00  0.00           H  
HETATM   32  H   UNL     1      18.361   0.126   0.000  1.00  0.00           H  
HETATM   33  H   UNL     1      16.228   1.025   0.890  1.00  0.00           H  
HETATM   34  H   UNL     1      16.228   1.025  -0.890  1.00  0.00           H  
HETATM   35  H   UNL     1      14.963  -1.108  -0.890  1.00  0.00           H  
HETATM   36  H   UNL     1      14.963  -1.108   0.890  1.00  0.00           H  
HETATM   37  H   UNL     1      13.730   1.043   0.890  1.00  0.00           H  
HETATM   38  H   UNL     1      13.730   1.043  -0.890  1.00  0.00           H  
HETATM   39  H   UNL     1      12.465  -1.090  -0.890  1.00  0.00           H  
HETATM   40  H   UNL     1      12.465  -1.090   0.890  1.00  0.00           H  
HETATM   41  H   UNL     1      11.231   1.061   0.890  1.00  0.00           H  
HETATM   42  H   UNL     1      11.231   1.061  -0.890  1.00  0.00           H  
HETATM   43  H   UNL     1       9.967  -1.072  -0.890  1.00  0.00           H  
HETATM   44  H   UNL     1       9.967  -1.072   0.890  1.00  0.00           H  
HETATM   45  H   UNL     1       8.733   1.079   0.890  1.00  0.00           H  
HETATM   46  H   UNL     1       8.733   1.079  -0.890  1.00  0.00           H  
HETATM   47  H   UNL     1       7.468  -1.054  -0.890  1.00  0.00           H  
HETATM   48  H   UNL     1       7.468  -1.054   0.890  1.00  0.00           H  
HETATM   49  H   UNL     1       6.234   1.097   0.890  1.00  0.00           H  
HETATM   50  H   UNL     1       6.234   1.097  -0.890  1.00  0.00           H  
HETATM   51  H   UNL     1       4.970  -1.036  -0.890  1.00  0.00           H  
HETATM   52  H   UNL     1       4.970  -1.036   0.890  1.00  0.00           H  
HETATM   53  H   UNL     1       3.736   1.115   0.890  1.00  0.00           H  
HETATM   54  H   UNL     1       3.736   1.115  -0.890  1.00  0.00           H  
HETATM   55  H   UNL     1       2.471  -1.017  -0.890  1.00  0.00           H  
HETATM   56  H   UNL     1       2.471  -1.017   0.890  1.00  0.00           H  
HETATM   57  H   UNL     1       1.238   1.134   0.890  1.00  0.00           H  
HETATM   58  H   UNL     1       1.238   1.134  -0.890  1.00  0.00           H  
HETATM   59  H   UNL     1      -0.027  -0.999  -0.890  1.00  0.00           H  
HETATM   60  H   UNL     1      -0.027  -0.999   0.890  1.00  0.00           H  
HETATM   61  H   UNL     1      -1.261   1.152   0.890  1.00  0.00           H  
HETATM   62  H   UNL     1      -1.261   1.152  -0.890  1.00  0.00           H  
HETATM   63  H   UNL     1      -2.526  -0.981  -0.890  1.00  0.00           H  
HETATM   64  H   UNL     1      -2.526  -0.981   0.890  1.00  0.00           H  
HETATM   65  H   UNL     1      -3.759   1.170   0.890  1.00  0.00           H  
HETATM   66  H   UNL     1      -3.759   1.170  -0.890  1.00  0.00           H  
HETATM   67  H   UNL     1      -5.024  -0.963  -0.890  1.00  0.00           H  
HETATM   68  H   UNL     1      -5.024  -0.963   0.890  1.00  0.00           H  
HETATM   69  H   UNL     1      -6.258   1.188   0.890  1.00  0.00           H  
HETATM   70  H   UNL     1      -6.258   1.188  -0.890  1.00  0.00           H  
HETATM   71  H   UNL     1      -7.522  -0.945  -0.890  1.00  0.00           H  
HETATM   72  H   UNL     1      -7.522  -0.945   0.890  1.00  0.00           H  
HETATM   73  H   UNL     1      -8.756   1.206   0.890  1.00  0.00           H  
HETATM   74  H   UNL     1      -8.756   1.206  -0.890  1.00  0.00           H  
HETATM   75  H   UNL     1     -10.021  -0.927  -0.890  1.00  0.00           H  
HETATM   76  H   UNL     1     -10.021  -0.927   0.890  1.00  0.00           H  
HETATM   77  H   UNL     1     -11.254   1.224   0.890  1.00  0.00           H  
HETATM   78  H   UNL     1     -11.254   1.224  -0.890  1.00  0.00           H  
HETATM   79  H   UNL     1     -12.519  -0.908  -0.890  1.00  0.00           H  
HETATM   80  H   UNL     1     -12.519  -0.908   0.890  1.00  0.00           H  
HETATM   81  H   UNL     1     -13.753   1.243   0.890  1.00  0.00           H  
HETATM   82  H   UNL     1     -13.753   1.243  -0.890  1.00  0.00           H  
HETATM   83  H   UNL     1     -16.973  -0.271   0.000  1.00  0.00           H  
CONECT    1    2   30   31   32                                       
CONECT    2    1    3   33   34                                       
CONECT    3    2    4   35   36                                       
CONECT    4    3    5   37   38                                       
CONECT    5    4    6   39   40                                       
CONECT    6    5    7   41   42                                       
CONECT    7    6    8   43   44                                       
CONECT    8    7    9   45   46                                       
CONECT    9    8   10   47   48                                       
CONECT   10    9   11   49   50                                       
CONECT   11   10   12   51   52                                       
CONECT   12   11   13   53   54                                       
CONECT   13   12   14   55   56                                       
CONECT   14   13   15   57   58                                       
CONECT   15   14   16   59   60                                       
CONECT   16   15   17   61   62                                       
CONECT   17   16   18   63   64                                       
CONECT   18   17   19   65   66                                       
CONECT   19   18   20   67   68                                       
CONECT   20   19   21   69   70                                       
CONECT   21   20   22   71   72                                       
CONECT   22   21   23   73   74                                       
CONECT   23   22   24   75   76                                       
CONECT   24   23   25   77   78                                       
CONECT   25   24   26   79   80                                       
CONECT   26   25   27   81   82                                       
CONECT   27   26   28   29   29                                       
CONECT   28   27   83                                                 
CONECT   29   27   27                                                 
CONECT   30    1                                                      
CONECT   31    1                                                      
CONECT   32    1                                                      
CONECT   33    2                                                      
CONECT   34    2                                                      
CONECT   35    3                                                      
CONECT   36    3                                                      
CONECT   37    4                                                      
CONECT   38    4                                                      
CONECT   39    5                                                      
CONECT   40    5                                                      
CONECT   41    6                                                      
CONECT   42    6                                                      
CONECT   43    7                                                      
CONECT   44    7                                                      
CONECT   45    8                                                      
CONECT   46    8                                                      
CONECT   47    9                                                      
CONECT   48    9                                                      
CONECT   49   10                                                      
CONECT   50   10                                                      
CONECT   51   11                                                      
CONECT   52   11                                                      
CONECT   53   12                                                      
CONECT   54   12                                                      
CONECT   55   13                                                      
CONECT   56   13                                                      
CONECT   57   14                                                      
CONECT   58   14                                                      
CONECT   59   15                                                      
CONECT   60   15                                                      
CONECT   61   16                                                      
CONECT   62   16                                                      
CONECT   63   17                                                      
CONECT   64   17                                                      
CONECT   65   18                                                      
CONECT   66   18                                                      
CONECT   67   19                                                      
CONECT   68   19                                                      
CONECT   69   20                                                      
CONECT   70   20                                                      
CONECT   71   21                                                      
CONECT   72   21                                                      
CONECT   73   22                                                      
CONECT   74   22                                                      
CONECT   75   23                                                      
CONECT   76   23                                                      
CONECT   77   24                                                      
CONECT   78   24                                                      
CONECT   79   25                                                      
CONECT   80   25                                                      
CONECT   81   26                                                      
CONECT   82   26                                                      
CONECT   83   28                                                      
MASTER        0    0    0    0    0    0    0    0   83    0   83    0
END

https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:82})
 83 82  0  0  0  0  0  0  0  0999 V2000
   17.4664   -0.4971   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9680   -0.4789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4696   -0.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2268    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9711   -0.4427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727   -0.4244   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -0.4064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -0.3881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -0.3699   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -0.3518   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.5406   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -0.3337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    0.5588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5177   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605    0.5771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0162   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5146   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7574    0.6134   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9941   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2091    0.3227   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8920   -1.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4618   -1.1264   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9634   -1.1082    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7298    1.0428   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4713   -1.0174    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2575    1.1881    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    1.1881   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5223   -0.9447   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5223   -0.9447    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7560    1.2063    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7560    1.2063   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0207   -0.9266   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0207   -0.9266    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2544    1.2244    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2544    1.2244   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5191   -0.9084   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5191   -0.9084    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7528    1.2426   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9727   -0.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 83  1  0  0  0  0
M  END
$$$$

View in JSmol View Stereo Labels

Synonyms

Value	Source
C27:0	ChEBI
Carboceric acid	ChEBI
Carbocerate	Generator
Heptacosanoate	Generator

Chemical Formula

C₂₇H₅₄O₂

Average Molecular Weight

410.7165

Monoisotopic Molecular Weight

410.412380972

IUPAC Name

heptacosanoic acid

Traditional Name

heptacosanoic acid

CAS Registry Number

7138-40-1

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)

InChI Key

VXZBFBRLRNDJCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

very long-chain fatty acid (CHEBI:78710 )
straight-chain saturated fatty acid (CHEBI:78710 )
Straight chain fatty acids (LMFA01010027 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physical Properties

State

Solid

Experimental 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

Predicted Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	9.98	ALOGPS
logP	11.15	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	127.69 m³·mol⁻¹	ChemAxon
Polarizability	58.01 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

Spectra

GC-MS

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0159-3900000000-0d5ed9b39f3c76ee5fc4	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-3900000000-0d5ed9b39f3c76ee5fc4	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8890000000-7396516eb442152dbb02	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0109-9550000000-c0d8e10f26ee0e7558a2	2017-10-06	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-8890000000-7396516eb442152dbb02	2021-09-05	View Spectrum

LC-MS/MS

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-0009700000-838438b927ed484928e1	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0i03-3439100000-b5876a9e8006b51ac77b	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-5962000000-eb27d6556c6334d60cdc	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0002900000-6fc37d2544da8b02c0dd	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1007900000-8e281e17ea1c3bb6fe1b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9113000000-2d6057b8ac87b85ad156	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-4019700000-0111d4e138997735fab2	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-8039200000-e925ebdca83ee37d6987	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9010000000-8226506239927e414248	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0001900000-14c99062a351c820c5ed	2021-09-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-1005900000-da34a90fa8dfc4f62562	2021-09-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9002000000-7bc0e269fa202e5bccbb	2021-09-09	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
Acylcarnitine Heptacosanoylcarnitine		Not Available

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

FDB022826

KNApSAcK ID

Not Available

Chemspider ID

21994

KEGG Compound ID

Not Available

BioCyc ID

CPD-7829

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6466

PubChem Compound

23524

PDB ID

Not Available

ChEBI ID

78710

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Nordstrom KM, Labows JN, McGinley KJ, Leyden JJ: Characterization of wax esters, triglycerides, and free fatty acids of follicular casts. J Invest Dermatol. 1986 Jun;86(6):700-5. [PubMed:2940302 ]
Knazek RA, Rizzo WB, Schulman JD, Dave JR: Membrane microviscosity is increased in the erythrocytes of patients with adrenoleukodystrophy and adrenomyeloneuropathy. J Clin Invest. 1983 Jul;72(1):245-8. [PubMed:6874949 ]
Yamamoto H, Yamamoto T, Konno H, Tezuka F, Iwasaki Y: Gas chromatography-electron impact-mass spectrometry (GC-EI-MS) analysis of saturated fatty acid compositions in formalin-fixed human tissues. J Neurol Sci. 1987 Jan;77(1):1-10. [PubMed:3806133 ]
Molzer B, Kainz-Korschinsky M, Sundt-Heller R, Bernheimer H: Phytanic acid and very long chain fatty acids in genetic peroxisomal disorders. J Clin Chem Clin Biochem. 1989 May;27(5):309-14. [PubMed:2474624 ]

Showing metabocard for Heptacosanoic acid (HMDB0002063)

MOL for HMDB0002063 (Heptacosanoic acid)

3D MOL for HMDB0002063 (Heptacosanoic acid)

3D SDF for HMDB0002063 (Heptacosanoic acid)

3D-SDF for HMDB0002063 (Heptacosanoic acid)

PDB for HMDB0002063 (Heptacosanoic acid)

3D PDB for HMDB0002063 (Heptacosanoic acid)

SMILES for HMDB0002063 (Heptacosanoic acid)

INCHI for HMDB0002063 (Heptacosanoic acid)

Structure for HMDB0002063 (Heptacosanoic acid)

3D Structure for HMDB0002063 (Heptacosanoic acid)

GC-MS

LC-MS/MS