Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:19:08 UTC

Update Date

2021-09-23 17:19:08 UTC

HMDB ID

HMDB0302376

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Heptacosanol

Description

1-heptacosanol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 1-heptacosanol is considered to be a fatty alcohol lipid molecule. 1-heptacosanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1-heptacosanol can be found in black elderberry, brussel sprouts, and common grape, which makes 1-heptacosanol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1652309272007332D          

 28 27  0  0  0  0            999 V2000
 9992.1356 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8496 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5651 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2806 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9941 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7095 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4230 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1384 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8540 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5695 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2850 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0005 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7140 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4294 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1429 9992.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4208 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7060 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9913 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2766 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.5620 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8473 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1324 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4157 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7010 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9864 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.2714 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5567 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.8421 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0302376
     RDKit          3D
1-Heptacosanol
 84 83  0  0  0  0  0  0  0  0999 V2000
   -9.9753   -3.1316   -2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1830   -1.9566   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9875   -0.9964   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1019    0.2004   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1028    1.2432   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729    1.0840   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396    0.1102   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    0.1055   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -0.0806    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0119    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.9128    2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    0.5960    3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.7644    2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.9755    3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.0266    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.3561    3.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    0.5730    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429    0.2369    2.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    1.1297    2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    1.0005    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -0.4291    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -0.6642   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760    0.2094   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9595   -0.0692   -3.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950    0.7568   -3.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3974    0.4992   -3.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7502   -0.9530   -3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311   -1.2535   -3.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -3.6231   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7369   -3.9220   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9887   -2.8311   -3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1363   -1.4671   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2154   -2.2413   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1429   -0.7372   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0649   -1.5708   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1067    0.6839   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385   -0.1017    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    1.7005   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4461    2.1661   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    2.0883   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821    0.8722    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574   -0.9704   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038    0.2180   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.6932   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    1.0466   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -1.1033    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -0.1159    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.8609    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582    1.6328    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    1.9455    3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    0.2261    3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    1.3592    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    0.7792    4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -1.0309    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -1.5336    3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -0.8316    4.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -2.0344    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.2651    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    1.0331    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -1.4008    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.3010    4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    1.6021    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.4581    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -0.8305    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.4550    4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.8656    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    2.1784    2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    1.3115    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595    1.7024    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -1.0549    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201   -0.7495    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -0.4355   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262   -1.7194   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    1.2772   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843   -0.0835   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -1.1501   -3.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.2256   -3.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364    0.5607   -5.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428    1.8232   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    0.7132   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0671    1.1609   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397   -1.6403   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6610   -1.1134   -4.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611   -1.2947   -2.3070 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  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
M  END


  Mrv1652309272007332D          

 28 27  0  0  0  0            999 V2000
 9992.1356 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8496 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5651 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2806 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9941 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7095 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4230 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1384 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8540 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5695 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2850 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0005 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7140 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4294 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1429 9992.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4208 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7060 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9913 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2766 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.5620 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8473 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1324 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4157 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7010 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9864 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.2714 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5567 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.8421 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302376

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C27H56O/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/h28H,2-27H2,1H3

> <INCHI_KEY>
ULCZGKYHRYJXAU-UHFFFAOYSA-N

> <FORMULA>
C27H56O

> <MOLECULAR_WEIGHT>
396.7329

> <EXACT_MASS>
396.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.9458707570477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosan-1-ol

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
11.030401240999998

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.95789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302376
     RDKit          3D
1-Heptacosanol
 84 83  0  0  0  0  0  0  0  0999 V2000
   -9.9753   -3.1316   -2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1830   -1.9566   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9875   -0.9964   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1019    0.2004   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1028    1.2432   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729    1.0840   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396    0.1102   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    0.1055   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -0.0806    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0119    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.9128    2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    0.5960    3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.7644    2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.9755    3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.0266    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.3561    3.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    0.5730    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429    0.2369    2.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    1.1297    2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    1.0005    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -0.4291    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -0.6642   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760    0.2094   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9595   -0.0692   -3.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950    0.7568   -3.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3974    0.4992   -3.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7502   -0.9530   -3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311   -1.2535   -3.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -3.6231   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7369   -3.9220   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9887   -2.8311   -3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1363   -1.4671   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2154   -2.2413   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1429   -0.7372   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0649   -1.5708   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1067    0.6839   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385   -0.1017    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    1.7005   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4461    2.1661   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    2.0883   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821    0.8722    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574   -0.9704   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038    0.2180   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.6932   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    1.0466   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -1.1033    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -0.1159    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.8609    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582    1.6328    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    1.9455    3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    0.2261    3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    1.3592    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    0.7792    4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -1.0309    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -1.5336    3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -0.8316    4.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -2.0344    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.2651    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    1.0331    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -1.4008    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.3010    4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    1.6021    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.4581    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -0.8305    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.4550    4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.8656    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    2.1784    2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    1.3115    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595    1.7024    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -1.0549    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201   -0.7495    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -0.4355   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262   -1.7194   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    1.2772   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843   -0.0835   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -1.1501   -3.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.2256   -3.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364    0.5607   -5.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428    1.8232   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    0.7132   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0671    1.1609   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397   -1.6403   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6610   -1.1134   -4.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611   -1.2947   -2.3070 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  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8651.9868653.093   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8653.3198652.324   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8654.6558653.093   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8655.9908652.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8657.3228653.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8658.6588652.324   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8659.9908653.093   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8661.3258652.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.6618653.093   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.9968652.324   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.3328653.093   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.6688652.324   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8667.9998653.093   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8669.3358652.324   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8670.6678653.093   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8650.6528652.324   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8649.3188653.093   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8647.9848652.324   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8646.6508653.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8645.3168652.324   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8643.9828653.093   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8642.6478652.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8641.3098653.093   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8639.9758652.324   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8638.6418653.093   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8637.3078652.324   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8635.9738653.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8634.6398652.324   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
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                                                            
CONECT   16    1   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0302376
HETATM    1  C1  UNL     1      -9.975  -3.132  -2.150  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.183  -1.957  -1.225  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.987  -0.996  -1.494  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.102   0.200  -0.620  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.103   1.243  -0.722  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.673   1.084  -0.372  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.840   0.110  -1.058  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.397   0.105  -0.823  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.768  -0.081   0.501  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.908   1.012   1.453  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.486   0.913   2.854  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.093   0.596   3.172  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.639  -0.764   2.844  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.175  -0.976   3.279  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.764  -0.027   2.587  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.169  -0.356   3.085  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.137   0.573   2.414  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.543   0.237   2.909  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.564   1.130   2.276  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.567   1.000   0.760  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.877  -0.429   0.409  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.902  -0.664  -1.079  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.976   0.209  -1.730  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.959  -0.069  -3.239  1.00  0.00           C  
HETATM   25  C25 UNL     1       7.995   0.757  -3.931  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.397   0.499  -3.468  1.00  0.00           C  
HETATM   27  C27 UNL     1       9.750  -0.953  -3.715  1.00  0.00           C  
HETATM   28  O1  UNL     1      11.031  -1.254  -3.310  1.00  0.00           O  
HETATM   29  H1  UNL     1      -8.989  -3.623  -1.977  1.00  0.00           H  
HETATM   30  H2  UNL     1     -10.737  -3.922  -1.994  1.00  0.00           H  
HETATM   31  H3  UNL     1      -9.989  -2.831  -3.215  1.00  0.00           H  
HETATM   32  H4  UNL     1     -11.136  -1.467  -1.501  1.00  0.00           H  
HETATM   33  H5  UNL     1     -10.215  -2.241  -0.174  1.00  0.00           H  
HETATM   34  H6  UNL     1      -9.143  -0.737  -2.587  1.00  0.00           H  
HETATM   35  H7  UNL     1      -8.065  -1.571  -1.475  1.00  0.00           H  
HETATM   36  H8  UNL     1     -10.107   0.684  -0.913  1.00  0.00           H  
HETATM   37  H9  UNL     1      -9.338  -0.102   0.451  1.00  0.00           H  
HETATM   38  H10 UNL     1      -8.164   1.701  -1.782  1.00  0.00           H  
HETATM   39  H11 UNL     1      -8.446   2.166  -0.117  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.207   2.088  -0.443  1.00  0.00           H  
HETATM   41  H13 UNL     1      -6.682   0.872   0.780  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.157  -0.970  -0.822  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.004   0.218  -2.166  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.964  -0.693  -1.542  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.960   1.047  -1.340  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.919  -1.103   0.921  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.630  -0.116   0.229  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.177   1.861   1.029  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.858   1.633   1.384  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.709   1.946   3.331  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.205   0.226   3.451  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.382   1.359   2.683  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.865   0.779   4.279  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.713  -1.031   1.803  1.00  0.00           H  
HETATM   55  H27 UNL     1      -2.190  -1.534   3.468  1.00  0.00           H  
HETATM   56  H28 UNL     1      -0.178  -0.832   4.384  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.037  -2.034   3.041  1.00  0.00           H  
HETATM   58  H30 UNL     1       0.754  -0.265   1.506  1.00  0.00           H  
HETATM   59  H31 UNL     1       0.546   1.033   2.742  1.00  0.00           H  
HETATM   60  H32 UNL     1       2.375  -1.401   2.733  1.00  0.00           H  
HETATM   61  H33 UNL     1       2.258  -0.301   4.168  1.00  0.00           H  
HETATM   62  H34 UNL     1       2.921   1.602   2.781  1.00  0.00           H  
HETATM   63  H35 UNL     1       3.035   0.458   1.327  1.00  0.00           H  
HETATM   64  H36 UNL     1       4.748  -0.830   2.816  1.00  0.00           H  
HETATM   65  H37 UNL     1       4.518   0.455   4.006  1.00  0.00           H  
HETATM   66  H38 UNL     1       6.563   0.866   2.632  1.00  0.00           H  
HETATM   67  H39 UNL     1       5.328   2.178   2.507  1.00  0.00           H  
HETATM   68  H40 UNL     1       4.615   1.311   0.318  1.00  0.00           H  
HETATM   69  H41 UNL     1       6.360   1.702   0.391  1.00  0.00           H  
HETATM   70  H42 UNL     1       5.056  -1.055   0.817  1.00  0.00           H  
HETATM   71  H43 UNL     1       6.820  -0.749   0.888  1.00  0.00           H  
HETATM   72  H44 UNL     1       4.905  -0.435  -1.508  1.00  0.00           H  
HETATM   73  H45 UNL     1       6.126  -1.719  -1.325  1.00  0.00           H  
HETATM   74  H46 UNL     1       6.766   1.277  -1.542  1.00  0.00           H  
HETATM   75  H47 UNL     1       7.984  -0.084  -1.384  1.00  0.00           H  
HETATM   76  H48 UNL     1       7.072  -1.150  -3.431  1.00  0.00           H  
HETATM   77  H49 UNL     1       5.970   0.226  -3.661  1.00  0.00           H  
HETATM   78  H50 UNL     1       7.936   0.561  -5.009  1.00  0.00           H  
HETATM   79  H51 UNL     1       7.743   1.823  -3.762  1.00  0.00           H  
HETATM   80  H52 UNL     1       9.561   0.713  -2.402  1.00  0.00           H  
HETATM   81  H53 UNL     1      10.067   1.161  -4.045  1.00  0.00           H  
HETATM   82  H54 UNL     1       9.040  -1.640  -3.234  1.00  0.00           H  
HETATM   83  H55 UNL     1       9.661  -1.113  -4.812  1.00  0.00           H  
HETATM   84  H56 UNL     1      11.061  -1.295  -2.307  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   84
END

HMDB0302376
     RDKit          3D
1-Heptacosanol
 84 83  0  0  0  0  0  0  0  0999 V2000
   -9.9753   -3.1316   -2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1830   -1.9566   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9875   -0.9964   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1019    0.2004   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1028    1.2432   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729    1.0840   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396    0.1102   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    0.1055   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -0.0806    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    1.0119    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.9128    2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    0.5960    3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.7644    2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.9755    3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.0266    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.3561    3.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    0.5730    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429    0.2369    2.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    1.1297    2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    1.0005    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -0.4291    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -0.6642   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760    0.2094   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9595   -0.0692   -3.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950    0.7568   -3.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3974    0.4992   -3.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7502   -0.9530   -3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311   -1.2535   -3.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -3.6231   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7369   -3.9220   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9887   -2.8311   -3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1363   -1.4671   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2154   -2.2413   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1429   -0.7372   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0649   -1.5708   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1067    0.6839   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385   -0.1017    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    1.7005   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4461    2.1661   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    2.0883   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821    0.8722    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574   -0.9704   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038    0.2180   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.6932   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    1.0466   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -1.1033    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -0.1159    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.8609    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582    1.6328    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    1.9455    3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    0.2261    3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    1.3592    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    0.7792    4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -1.0309    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -1.5336    3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -0.8316    4.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -2.0344    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.2651    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    1.0331    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -1.4008    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.3010    4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    1.6021    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.4581    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -0.8305    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.4550    4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.8656    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    2.1784    2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    1.3115    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595    1.7024    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -1.0549    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201   -0.7495    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -0.4355   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262   -1.7194   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    1.2772   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843   -0.0835   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -1.1501   -3.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.2256   -3.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364    0.5607   -5.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428    1.8232   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    0.7132   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0671    1.1609   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397   -1.6403   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6610   -1.1134   -4.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611   -1.2947   -2.3070 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  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Heptacosanol	ChEBI
Heptacosanol	ChEBI

Chemical Formula

C₂₇H₅₆O

Average Molecular Weight

396.7329

Monoisotopic Molecular Weight

396.433116414

IUPAC Name

heptacosan-1-ol

Traditional Name

heptacosanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C27H56O/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/h28H,2-27H2,1H3

InChI Key

ULCZGKYHRYJXAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty alcohols (LMFA05000456 )

Ontology

Not Available

Brussel sprouts (FooDB: FOOD00032)

Fruit

Berry

Common grape (FooDB: FOOD00204)
Black elderberry (FooDB: FOOD00166)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.13	ALOGPS
logP	11.03	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	127.96 m³·mol⁻¹	ChemAxon
Polarizability	57.95 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]+	225.42	32859911
AllCCS	[M+H-H2O]+	223.403	32859911
AllCCS	[M+Na]+	227.81	32859911
AllCCS	[M+NH4]+	227.279	32859911
AllCCS	[M-H]-	207.519	32859911
AllCCS	[M+Na-2H]-	209.997	32859911
AllCCS	[M+HCOO]-	212.886	32859911
DeepCCS	[M+H]+	200.836	30932474
DeepCCS	[M-H]-	198.399	30932474
DeepCCS	[M-2H]-	231.79	30932474
DeepCCS	[M+Na]+	207.179	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 10V, Positive-QTOF	splash10-004j-0009000000-b286434c7bdbd5ee7843	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 20V, Positive-QTOF	splash10-004i-3359000000-ad7cea1e19a9b90d693d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 40V, Positive-QTOF	splash10-052f-8985000000-3af81029cb830805a9f8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 10V, Negative-QTOF	splash10-0002-0009000000-0e07397d17e8a2f067ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 20V, Negative-QTOF	splash10-0002-0009000000-c9dbfdfb5db36864e731	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 40V, Negative-QTOF	splash10-00mp-9558000000-1a3accf2f758921b3438	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 10V, Positive-QTOF	splash10-0002-1009000000-8d7fe13ac2374316122f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 20V, Positive-QTOF	splash10-052b-9005000000-124dd6cdd6cff4d7094b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 40V, Positive-QTOF	splash10-0a4l-9000000000-113f5221b2d49e0492e2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 10V, Negative-QTOF	splash10-0002-0009000000-c9d9e6c1100e5c35b7a2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 20V, Negative-QTOF	splash10-0002-0009000000-3cfb0ad602fa7a4561c3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptacosanol 40V, Negative-QTOF	splash10-0002-3009000000-b3cd118d8419e6729bf3	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004328

KNApSAcK ID

C00053304

Chemspider ID

67388

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

133981

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1700311

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1-Heptacosanol (HMDB0302376)

MOL for HMDB0302376 (1-Heptacosanol)

3D MOL for HMDB0302376 (1-Heptacosanol)

3D SDF for HMDB0302376 (1-Heptacosanol)

3D-SDF for HMDB0302376 (1-Heptacosanol)

PDB for HMDB0302376 (1-Heptacosanol)

3D PDB for HMDB0302376 (1-Heptacosanol)

SMILES for HMDB0302376 (1-Heptacosanol)

INCHI for HMDB0302376 (1-Heptacosanol)

Structure for HMDB0302376 (1-Heptacosanol)

3D Structure for HMDB0302376 (1-Heptacosanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra