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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:04:23 UTC

Update Date

2021-09-23 18:04:23 UTC

HMDB ID

HMDB0302476

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Pentacosane

Description

n-Pentacosane, also known as CH3-[CH2]23-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. n-pentacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. n-Pentacosane has been detected in coconuts, avocado, ginkgo nuts, cardamoms, and lindens. This could make n-pentacosane a potential biomarker for the consumption of these foods.

Structure

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

HMDB0302476
     RDKit          3D
N-Pentacosane
 77 76  0  0  0  0  0  0  0  0999 V2000
  -10.9363   -1.9584    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5272   -1.3948    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9496   -1.1029   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5218   -0.5373   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627    0.7343    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    1.3844    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301    1.8428   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    0.8953   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -0.1795   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.4894    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -0.5786    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -1.5545   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.9012   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.2041   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    0.4512   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.1531   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.2661   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.9953    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410    1.6693   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    2.3972    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606    1.4769    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    0.3745    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127   -0.4788    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7713   -1.6173    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915   -2.3982    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2818   -2.5244    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8687   -2.5744   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5814   -1.0960    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6277   -0.4554    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9148   -2.1064    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8584   -2.0388   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5351   -0.3704   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -1.2894    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3277   -0.2912   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445    0.6136    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1404    1.5068    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3124    2.3108    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    0.7466    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    2.6690   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    2.4084    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    0.4339   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006    1.4651   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -0.6824    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -0.8813   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.1480   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    1.0970    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -0.1117    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -1.1621    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -2.1629   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -2.2629    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -0.1815   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -1.6962   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.9897   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    0.5389    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    1.2367   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -0.3642   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.9731   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    1.6602   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.5028   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.2537    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478    1.7794    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783    0.2726    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    0.8897   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    2.4176   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    3.1521    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    2.8971   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702    0.9857    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301    1.9916    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.2702   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266    0.7717   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880   -0.8990    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376    0.1758    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738   -2.2670   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954   -1.2766   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9538   -2.4946    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643   -1.7665    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8876   -3.3942    0.8268 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
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
M  END

  Mrv1652303202019022D          

 25 24  0  0  0  0            999 V2000
   27.1874   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 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
M  END
> <DATABASE_ID>
HMDB0302476

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3

> <INCHI_KEY>
YKNWIILGEFFOPE-UHFFFAOYSA-N

> <FORMULA>
C25H52

> <MOLECULAR_WEIGHT>
352.6804

> <EXACT_MASS>
352.406901664

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.67231012120804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosane

> <ALOGPS_LOGP>
10.55

> <JCHEM_LOGP>
11.577942527666666

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
116.82719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302476
     RDKit          3D
N-Pentacosane
 77 76  0  0  0  0  0  0  0  0999 V2000
  -10.9363   -1.9584    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5272   -1.3948    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9496   -1.1029   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5218   -0.5373   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627    0.7343    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    1.3844    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301    1.8428   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    0.8953   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -0.1795   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.4894    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -0.5786    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -1.5545   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.9012   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.2041   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    0.4512   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.1531   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.2661   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.9953    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410    1.6693   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    2.3972    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606    1.4769    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    0.3745    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127   -0.4788    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7713   -1.6173    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915   -2.3982    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2818   -2.5244    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8687   -2.5744   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5814   -1.0960    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6277   -0.4554    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9148   -2.1064    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8584   -2.0388   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5351   -0.3704   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -1.2894    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3277   -0.2912   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445    0.6136    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1404    1.5068    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3124    2.3108    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    0.7466    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    2.6690   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    2.4084    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    0.4339   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006    1.4651   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -0.6824    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -0.8813   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.1480   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    1.0970    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -0.1117    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -1.1621    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -2.1629   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -2.2629    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -0.1815   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -1.6962   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.9897   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    0.5389    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    1.2367   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -0.3642   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.9731   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    1.6602   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.5028   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.2537    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478    1.7794    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783    0.2726    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    0.8897   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    2.4176   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    3.1521    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    2.8971   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702    0.9857    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301    1.9916    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.2702   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266    0.7717   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880   -0.8990    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376    0.1758    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738   -2.2670   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954   -1.2766   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9538   -2.4946    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643   -1.7665    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8876   -3.3942    0.8268 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
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      50.750 -15.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.416 -14.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      48.083 -15.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.749 -14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      45.415 -15.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.082 -14.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.748 -15.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.414 -14.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.081 -15.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.747 -14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.413 -15.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.079 -14.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.746 -15.441   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.412 -14.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.078 -15.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.745 -14.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.411 -15.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.077 -14.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.744 -15.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.410 -14.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.076 -15.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.084 -14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      53.417 -15.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      54.751 -14.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      56.085 -15.441   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
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                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0302476
HETATM    1  C1  UNL     1     -10.936  -1.958   0.895  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.527  -1.395   1.146  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.950  -1.103  -0.196  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.522  -0.537  -0.133  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.463   0.734   0.618  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.156   1.384   0.814  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.330   1.843  -0.301  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.786   0.895  -1.289  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.923  -0.180  -0.637  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.772   0.489   0.065  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.911  -0.579   0.705  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.344  -1.554  -0.273  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.474  -0.901  -1.318  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.684  -0.204  -0.605  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.557   0.451  -1.652  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.702   1.153  -0.999  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.596   0.266  -0.198  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.745   0.995   0.453  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.641   1.669  -0.535  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.791   2.397   0.113  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.661   1.477   0.901  1.00  0.00           C  
HETATM   22  C22 UNL     1       8.262   0.374   0.037  1.00  0.00           C  
HETATM   23  C23 UNL     1       9.113  -0.479   0.949  1.00  0.00           C  
HETATM   24  C24 UNL     1       9.771  -1.617   0.209  1.00  0.00           C  
HETATM   25  C25 UNL     1      10.592  -2.398   1.216  1.00  0.00           C  
HETATM   26  H1  UNL     1     -11.282  -2.524   1.770  1.00  0.00           H  
HETATM   27  H2  UNL     1     -10.869  -2.574  -0.029  1.00  0.00           H  
HETATM   28  H3  UNL     1     -11.581  -1.096   0.674  1.00  0.00           H  
HETATM   29  H4  UNL     1      -9.628  -0.455   1.738  1.00  0.00           H  
HETATM   30  H5  UNL     1      -8.915  -2.106   1.717  1.00  0.00           H  
HETATM   31  H6  UNL     1      -8.858  -2.039  -0.789  1.00  0.00           H  
HETATM   32  H7  UNL     1      -9.535  -0.370  -0.775  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.832  -1.289   0.255  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.328  -0.291  -1.221  1.00  0.00           H  
HETATM   35  H10 UNL     1      -7.945   0.614   1.643  1.00  0.00           H  
HETATM   36  H11 UNL     1      -8.140   1.507   0.123  1.00  0.00           H  
HETATM   37  H12 UNL     1      -6.312   2.311   1.485  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.507   0.747   1.515  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.870   2.669  -0.872  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.439   2.408   0.133  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.428   0.434  -2.016  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.001   1.465  -1.931  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.529  -0.682   0.131  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.533  -0.881  -1.406  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.201   1.148  -0.611  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.159   1.097   0.930  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.172  -0.112   1.373  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.605  -1.162   1.374  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.145  -2.163  -0.700  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.702  -2.263   0.328  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.087  -0.182  -1.883  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.081  -1.696  -1.963  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.311  -0.990  -0.113  1.00  0.00           H  
HETATM   54  H29 UNL     1       0.303   0.539   0.124  1.00  0.00           H  
HETATM   55  H30 UNL     1       0.982   1.237  -2.219  1.00  0.00           H  
HETATM   56  H31 UNL     1       1.884  -0.364  -2.336  1.00  0.00           H  
HETATM   57  H32 UNL     1       2.327   1.973  -0.353  1.00  0.00           H  
HETATM   58  H33 UNL     1       3.344   1.660  -1.766  1.00  0.00           H  
HETATM   59  H34 UNL     1       4.012  -0.503  -0.881  1.00  0.00           H  
HETATM   60  H35 UNL     1       3.037  -0.254   0.631  1.00  0.00           H  
HETATM   61  H36 UNL     1       4.348   1.779   1.138  1.00  0.00           H  
HETATM   62  H37 UNL     1       5.278   0.273   1.090  1.00  0.00           H  
HETATM   63  H38 UNL     1       5.997   0.890  -1.247  1.00  0.00           H  
HETATM   64  H39 UNL     1       5.105   2.418  -1.146  1.00  0.00           H  
HETATM   65  H40 UNL     1       6.370   3.152   0.803  1.00  0.00           H  
HETATM   66  H41 UNL     1       7.387   2.897  -0.682  1.00  0.00           H  
HETATM   67  H42 UNL     1       7.070   0.986   1.686  1.00  0.00           H  
HETATM   68  H43 UNL     1       8.530   1.992   1.366  1.00  0.00           H  
HETATM   69  H44 UNL     1       7.452  -0.270  -0.374  1.00  0.00           H  
HETATM   70  H45 UNL     1       8.827   0.772  -0.818  1.00  0.00           H  
HETATM   71  H46 UNL     1       8.488  -0.899   1.741  1.00  0.00           H  
HETATM   72  H47 UNL     1       9.938   0.176   1.332  1.00  0.00           H  
HETATM   73  H48 UNL     1       8.974  -2.267  -0.246  1.00  0.00           H  
HETATM   74  H49 UNL     1      10.395  -1.277  -0.634  1.00  0.00           H  
HETATM   75  H50 UNL     1       9.954  -2.495   2.135  1.00  0.00           H  
HETATM   76  H51 UNL     1      11.464  -1.767   1.470  1.00  0.00           H  
HETATM   77  H52 UNL     1      10.888  -3.394   0.827  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   63   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   24   71   72
CONECT   24   25   73   74
CONECT   25   75   76   77
END

HMDB0302476
     RDKit          3D
N-Pentacosane
 77 76  0  0  0  0  0  0  0  0999 V2000
  -10.9363   -1.9584    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5272   -1.3948    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9496   -1.1029   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5218   -0.5373   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627    0.7343    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    1.3844    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301    1.8428   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    0.8953   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -0.1795   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.4894    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -0.5786    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -1.5545   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.9012   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.2041   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    0.4512   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.1531   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.2661   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.9953    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410    1.6693   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    2.3972    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606    1.4769    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]23-CH3	ChEBI
N-Pentacosane	ChEBI

Chemical Formula

C₂₅H₅₂

Average Molecular Weight

352.6804

Monoisotopic Molecular Weight

352.406901664

IUPAC Name

pentacosane

Traditional Name

pentacosane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3

InChI Key

YKNWIILGEFFOPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:32938 )
Hydrocarbons (LMFA11000582 )
an alkane (CPD-7944 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.55	ALOGPS
logP	11.58	ChemAxon
logS	-7.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	116.83 m³·mol⁻¹	ChemAxon
Polarizability	52.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	215.083	32859911
AllCCS	[M+H-H2O]+	212.772	32859911
AllCCS	[M+Na]+	217.829	32859911
AllCCS	[M+NH4]+	217.217	32859911
AllCCS	[M-H]-	198.373	32859911
AllCCS	[M+Na-2H]-	200.67	32859911
AllCCS	[M+HCOO]-	203.363	32859911
DeepCCS	[M+H]+	191.989	30932474
DeepCCS	[M-H]-	189.439	30932474
DeepCCS	[M-2H]-	223.901	30932474
DeepCCS	[M+Na]+	199.937	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - N-Pentacosane GC-MS (Non-derivatized)	splash10-00dr-9300000000-8ba9602e9ac0528e5112	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9211000000-64a493c9b8adaca8551d	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 10V, Positive-QTOF	splash10-0udi-0009000000-9f6fff5f590cda431ee6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 20V, Positive-QTOF	splash10-0udi-5679000000-73cbcaef0e945820ae50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 40V, Positive-QTOF	splash10-052f-9481000000-ce107354ac367303bae3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 10V, Negative-QTOF	splash10-0udi-0009000000-c21b2437e04c9231f6b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 20V, Negative-QTOF	splash10-0udi-0009000000-ff5cf13871f3d83ca218	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 40V, Negative-QTOF	splash10-0udu-4594000000-8a7705703178682fb4bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 10V, Negative-QTOF	splash10-0udi-0009000000-7113ad71e9adb947170c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 20V, Negative-QTOF	splash10-0udi-0009000000-7113ad71e9adb947170c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 40V, Negative-QTOF	splash10-0udi-2159000000-99c47a1ef55495d785d2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 10V, Positive-QTOF	splash10-0udi-2009000000-3336e0ff0754a2f8651e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 20V, Positive-QTOF	splash10-0pi0-9013000000-4e9874ac12858c1560c0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentacosane 40V, Positive-QTOF	splash10-0a4l-9000000000-5f9a9881b1484ddfa871	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004730

KNApSAcK ID

C00030958

Chemspider ID

11900

KEGG Compound ID

Not Available

BioCyc ID

CPD-7944

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

32938

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1272351

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-Pentacosane (HMDB0302476)

MOL for HMDB0302476 (N-Pentacosane)

3D MOL for HMDB0302476 (N-Pentacosane)

3D SDF for HMDB0302476 (N-Pentacosane)

3D-SDF for HMDB0302476 (N-Pentacosane)

PDB for HMDB0302476 (N-Pentacosane)

3D PDB for HMDB0302476 (N-Pentacosane)

SMILES for HMDB0302476 (N-Pentacosane)

INCHI for HMDB0302476 (N-Pentacosane)

Structure for HMDB0302476 (N-Pentacosane)

3D Structure for HMDB0302476 (N-Pentacosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra