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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

2022-03-07 02:49:12 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 3D 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
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  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
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 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

HMDB0002063
     RDKit          3D
Heptacosanoic acid
 83 82  0  0  0  0  0  0  0  0999 V2000
  -10.0093   -2.2534    3.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0935   -1.0188    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -1.2456    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.5949    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3300   -1.8384   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628   -0.6551   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -0.9849   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -1.3604   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.2349   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    1.0172   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.1207   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    1.7558   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    2.8842   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    2.3339   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    3.3064   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.7493   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    1.4655    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.8472    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.7875    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    1.1807    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    0.9152   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    0.4583   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -0.7973   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735   -0.7931    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827   -2.1952    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -2.1412    2.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -3.4413    3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0822   -4.4162    2.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -3.6144    4.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9726   -2.4239    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8454    3.0153   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    0.8724   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5334   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8170    3.0381   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    2.0678   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    1.3960   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    4.3227   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    3.3476    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    2.5726   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    3.4894   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.7151   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    1.5717    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    0.4880   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.0479    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.1553    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    2.7025   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702    1.8981    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.2348    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.1462   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    1.8514   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663    0.3465   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455    1.3260   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121   -1.6592   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3686   -1.1524   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -0.5299    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0578    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080   -2.4456    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -2.9151    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373   -1.3237    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.8574    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -3.9286    4.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 83  1  0
M  END

      
  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
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   33.6332   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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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_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.005295074211155

> <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

$$$$

HMDB0002063
     RDKit          3D
Heptacosanoic acid
 83 82  0  0  0  0  0  0  0  0999 V2000
  -10.0093   -2.2534    3.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0935   -1.0188    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -1.2456    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.5949    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3300   -1.8384   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628   -0.6551   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -0.9849   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -1.3604   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.2349   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    1.0172   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.1207   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    1.7558   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    2.8842   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    2.3339   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    3.3064   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.7493   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    1.4655    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.8472    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.7875    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    1.1807    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    0.9152   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    0.4583   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -0.7973   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735   -0.7931    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827   -2.1952    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -2.1412    2.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -3.4413    3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0822   -4.4162    2.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -3.6144    4.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9726   -2.4239    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -2.0914    4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7014   -3.1517    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033   -0.1814    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1763   -0.7807    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487   -0.4069    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9826   -2.1353    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4514   -0.7633    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8638   -2.5043    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -2.0895    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7389   -2.7251   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8522    0.2163   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103   -0.3054   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537   -0.1505   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757   -1.8681   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.5595   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889   -2.2505   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.0754   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -0.5222   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.8615   -3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    1.3196   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    2.3487   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    3.0153   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    0.8724   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5334   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    3.8292   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    3.0381   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    2.0678   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    1.3960   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    4.3227   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    3.3476    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    2.5726   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    3.4894   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.7151   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    1.5717    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    0.4880   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.0479    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.1553    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    2.7025   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702    1.8981    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.2348    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.1462   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    1.8514   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663    0.3465   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455    1.3260   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121   -1.6592   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3686   -1.1524   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -0.5299    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0578    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080   -2.4456    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -2.9151    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373   -1.3237    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.8574    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -3.9286    4.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 29 83  1  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    HMDB0002063
HETATM    1  C1  UNL     1     -10.009  -2.253   3.220  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.094  -1.019   2.363  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.452  -1.246   1.008  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.004  -1.595   1.131  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.330  -1.838  -0.178  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.363  -0.655  -1.115  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.670  -0.985  -2.415  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.238  -1.360  -2.286  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.453  -0.235  -1.650  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.565   1.017  -2.470  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.776   2.121  -1.823  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.336   1.756  -1.750  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.504   2.884  -1.115  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.065   2.334  -1.148  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.902   3.306  -0.568  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.298   2.749  -0.657  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.382   1.465   0.104  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.786   0.847   0.053  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.792   1.787   0.643  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.204   1.181   0.631  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.589   0.915  -0.773  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.944   0.458  -1.114  1.00  0.00           C  
HETATM   23  C23 UNL     1       8.431  -0.797  -0.532  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.674  -0.793   0.933  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.183  -2.195   1.332  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.408  -2.141   2.820  1.00  0.00           C  
HETATM   27  C27 UNL     1       9.893  -3.441   3.304  1.00  0.00           C  
HETATM   28  O1  UNL     1      10.082  -4.416   2.534  1.00  0.00           O  
HETATM   29  O2  UNL     1      10.156  -3.614   4.651  1.00  0.00           O  
HETATM   30  H1  UNL     1     -10.973  -2.424   3.754  1.00  0.00           H  
HETATM   31  H2  UNL     1      -9.246  -2.091   4.003  1.00  0.00           H  
HETATM   32  H3  UNL     1      -9.701  -3.152   2.636  1.00  0.00           H  
HETATM   33  H4  UNL     1      -9.603  -0.181   2.900  1.00  0.00           H  
HETATM   34  H5  UNL     1     -11.176  -0.781   2.221  1.00  0.00           H  
HETATM   35  H6  UNL     1      -9.649  -0.407   0.314  1.00  0.00           H  
HETATM   36  H7  UNL     1      -9.983  -2.135   0.572  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.451  -0.763   1.659  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.864  -2.504   1.750  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.259  -2.090   0.036  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.739  -2.725  -0.704  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.852   0.216  -0.663  1.00  0.00           H  
HETATM   42  H13 UNL     1      -8.410  -0.305  -1.295  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.854  -0.150  -3.122  1.00  0.00           H  
HETATM   44  H15 UNL     1      -7.176  -1.868  -2.914  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.744  -1.559  -3.260  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.089  -2.250  -1.611  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.872  -0.075  -0.634  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.369  -0.522  -1.589  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.095   0.862  -3.488  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.619   1.320  -2.660  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.186   2.349  -0.817  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.845   3.015  -2.498  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.097   0.872  -1.119  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.967   1.533  -2.770  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.590   3.829  -1.681  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.817   3.038  -0.068  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.122   2.068  -2.206  1.00  0.00           H  
HETATM   58  H29 UNL     1      -0.149   1.396  -0.524  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.817   4.323  -0.987  1.00  0.00           H  
HETATM   60  H31 UNL     1       0.675   3.348   0.541  1.00  0.00           H  
HETATM   61  H32 UNL     1       2.482   2.573  -1.752  1.00  0.00           H  
HETATM   62  H33 UNL     1       3.064   3.489  -0.344  1.00  0.00           H  
HETATM   63  H34 UNL     1       1.688   0.715  -0.380  1.00  0.00           H  
HETATM   64  H35 UNL     1       2.130   1.572   1.175  1.00  0.00           H  
HETATM   65  H36 UNL     1       3.995   0.488  -0.952  1.00  0.00           H  
HETATM   66  H37 UNL     1       3.747  -0.048   0.736  1.00  0.00           H  
HETATM   67  H38 UNL     1       4.517   2.155   1.638  1.00  0.00           H  
HETATM   68  H39 UNL     1       4.894   2.702  -0.012  1.00  0.00           H  
HETATM   69  H40 UNL     1       6.870   1.898   1.094  1.00  0.00           H  
HETATM   70  H41 UNL     1       6.033   0.235   1.221  1.00  0.00           H  
HETATM   71  H42 UNL     1       5.878   0.146  -1.249  1.00  0.00           H  
HETATM   72  H43 UNL     1       6.305   1.851  -1.362  1.00  0.00           H  
HETATM   73  H44 UNL     1       7.966   0.347  -2.252  1.00  0.00           H  
HETATM   74  H45 UNL     1       8.645   1.326  -0.873  1.00  0.00           H  
HETATM   75  H46 UNL     1       7.712  -1.659  -0.751  1.00  0.00           H  
HETATM   76  H47 UNL     1       9.369  -1.152  -1.085  1.00  0.00           H  
HETATM   77  H48 UNL     1       7.898  -0.530   1.614  1.00  0.00           H  
HETATM   78  H49 UNL     1       9.533  -0.058   1.095  1.00  0.00           H  
HETATM   79  H50 UNL     1      10.108  -2.446   0.776  1.00  0.00           H  
HETATM   80  H51 UNL     1       8.401  -2.915   1.045  1.00  0.00           H  
HETATM   81  H52 UNL     1      10.137  -1.324   3.031  1.00  0.00           H  
HETATM   82  H53 UNL     1       8.440  -1.857   3.283  1.00  0.00           H  
HETATM   83  H54 UNL     1      11.082  -3.929   4.950  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   28   29
CONECT   29   83
END

HMDB0002063
     RDKit          3D
Heptacosanoic acid
 83 82  0  0  0  0  0  0  0  0999 V2000
  -10.0093   -2.2534    3.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0935   -1.0188    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -1.2456    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.5949    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3300   -1.8384   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628   -0.6551   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -0.9849   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -1.3604   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.2349   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    1.0172   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.1207   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    1.7558   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    2.8842   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    2.3339   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    3.3064   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.7493   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    1.4655    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.8472    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.7875    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    1.1807    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    0.9152   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    0.4583   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -0.7973   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735   -0.7931    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827   -2.1952    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -2.1412    2.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -3.4413    3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0822   -4.4162    2.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -3.6144    4.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9726   -2.4239    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -2.0914    4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7014   -3.1517    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033   -0.1814    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1763   -0.7807    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487   -0.4069    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9826   -2.1353    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4514   -0.7633    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8638   -2.5043    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -2.0895    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7389   -2.7251   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8522    0.2163   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103   -0.3054   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537   -0.1505   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757   -1.8681   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.5595   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889   -2.2505   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.0754   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -0.5222   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.8615   -3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    1.3196   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    2.3487   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    3.0153   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    0.8724   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5334   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    3.8292   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    3.0381   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    2.0678   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    1.3960   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    4.3227   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    3.3476    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    2.5726   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    3.4894   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.7151   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    1.5717    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    0.4880   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.0479    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.1553    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    2.7025   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702    1.8981    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.2348    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.1462   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    1.8514   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663    0.3465   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455    1.3260   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121   -1.6592   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3686   -1.1524   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -0.5299    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0578    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080   -2.4456    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -2.9151    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373   -1.3237    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.8574    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -3.9286    4.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 29 83  1  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

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	212.017	31661259
DarkChem	[M-H]-	213.008	31661259
DeepCCS	[M+H]+	203.633	30932474
DeepCCS	[M-H]-	201.083	30932474
DeepCCS	[M-2H]-	234.432	30932474
DeepCCS	[M+Na]+	209.976	30932474
AllCCS	[M+H]+	226.4	32859911
AllCCS	[M+H-H2O]+	224.4	32859911
AllCCS	[M+NH4]+	228.2	32859911
AllCCS	[M+Na]+	228.7	32859911
AllCCS	[M-H]-	208.0	32859911
AllCCS	[M+Na-2H]-	210.8	32859911
AllCCS	[M+HCOO]-	213.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	4276.4	Standard polar	33892256
Heptacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	2998.7	Standard non polar	33892256
Heptacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3065.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heptacosanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	3131.3	Semi standard non polar	33892256
Heptacosanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3394.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Heptacosanoic acid GC-MS (1 TMS)	splash10-0159-3900000000-0d5ed9b39f3c76ee5fc4	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptacosanoic acid GC-MS (Non-derivatized)	splash10-0159-3900000000-0d5ed9b39f3c76ee5fc4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8890000000-7396516eb442152dbb02	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacosanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0109-9550000000-c0d8e10f26ee0e7558a2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptacosanoic acid 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 - Heptacosanoic acid 10V, Positive-QTOF	splash10-03dl-0009700000-838438b927ed484928e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 20V, Positive-QTOF	splash10-0i03-3439100000-b5876a9e8006b51ac77b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 40V, Positive-QTOF	splash10-0f6x-5962000000-eb27d6556c6334d60cdc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 10V, Negative-QTOF	splash10-0a4i-0002900000-6fc37d2544da8b02c0dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 20V, Negative-QTOF	splash10-0a4i-1007900000-8e281e17ea1c3bb6fe1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 40V, Negative-QTOF	splash10-0a4l-9113000000-2d6057b8ac87b85ad156	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 10V, Negative-QTOF	splash10-0a4i-0001900000-14c99062a351c820c5ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 20V, Negative-QTOF	splash10-0a4l-1005900000-da34a90fa8dfc4f62562	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 40V, Negative-QTOF	splash10-0006-9002000000-7bc0e269fa202e5bccbb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 10V, Positive-QTOF	splash10-03dl-4019700000-0111d4e138997735fab2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 20V, Positive-QTOF	splash10-052f-8039200000-e925ebdca83ee37d6987	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptacosanoic acid 40V, Positive-QTOF	splash10-0a4l-9010000000-8226506239927e414248	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	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

C00053305

Chemspider ID

21994

KEGG Compound ID

Not Available

BioCyc ID

CPD-7829

BiGG ID

Not Available

Wikipedia Link

Carboceric acid

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

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
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 ]

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)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra