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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:44 UTC

HMDB ID

HMDB0014770

Secondary Accession Numbers

HMDB14770

Metabolite Identification

Common Name

Docosanol

Description

Docosanol is a drug used for topical treatment for recurrent herpes simplex labialis episodes (episodes of cold sores or fever blisters). A saturated 22-carbon aliphatic alcohol, docosanol exhibits antiviral activity against many lipid enveloped viruses including herpes simplex virus (HSV). Docosanol inhibits fusion between the plasma membrane and the herpes simplex virus (HSV) envelope, thereby preventing viral entry into cells and subsequent viral replication.

Structure

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

HMDB0014770
     RDKit          3D
Docosanol
 69 68  0  0  0  0  0  0  0  0999 V2000
   -7.8645    2.5680   -2.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8279    1.0744   -3.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    0.5523   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657   -0.9114   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -1.5163   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -1.5008   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.2430    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    0.6380    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -0.0081    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.4368    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -1.0603    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -0.1107    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.7093    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.1214    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -1.7296    2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -0.7422    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -1.3922    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -0.6866    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075   -0.1651    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    0.8738   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    1.3733   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    2.4223   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160    3.4665   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9318    2.7233   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451    2.9626   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680    3.0818   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    0.9207   -4.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7694    0.6615   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027    0.7916   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    1.0991   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612   -1.0943   -3.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184   -1.4599   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -2.6329   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -1.2026   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -2.0889    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -2.1238   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    0.3357    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -0.5867    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    1.0792   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    1.5469    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -0.9437   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.6676   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -1.1084    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.4632    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.4651    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -1.9347    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    0.8169    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.1923    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -1.5251    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.1376    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -1.9203    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -0.2457    3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -1.9995    3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -2.6323    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -0.4998    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.1533    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130   -2.3432    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -1.7451    3.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    0.2411    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974   -1.2686    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.0548   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    0.1908    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    0.4301   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    1.7530    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258    1.8298   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    0.5666   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    2.7990   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    2.0164   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    4.3492   -1.4036 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
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 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
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  8 39  1  0
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 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
M  END


  Mrv1652309272007392D          

 23 22  0  0  0  0            999 V2000
10010.998210011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.713910010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.428710011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.143710010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.858510011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.573210010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.288010011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.003010010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.717810011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.432410010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.147210011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.862010010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.282610010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.567010011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.853510010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.137910011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.422310010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.708810011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.993310010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.279710011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.564110010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.848510011.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.135010010.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
HMDB0014770

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

> <INCHI_KEY>
NOPFSRXAKWQILS-UHFFFAOYSA-N

> <FORMULA>
C22H46O

> <MOLECULAR_WEIGHT>
326.6

> <EXACT_MASS>
326.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2711929228291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosan-1-ol

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
8.807557916

> <ALOGPS_LOGS>
-7.22

> <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>
104.95289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014770
     RDKit          3D
Docosanol
 69 68  0  0  0  0  0  0  0  0999 V2000
   -7.8645    2.5680   -2.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8279    1.0744   -3.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    0.5523   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657   -0.9114   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -1.5163   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -1.5008   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.2430    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    0.6380    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -0.0081    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.4368    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -1.0603    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -0.1107    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.7093    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.1214    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -1.7296    2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -0.7422    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -1.3922    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -0.6866    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075   -0.1651    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    0.8738   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    1.3733   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    2.4223   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160    3.4665   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9318    2.7233   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451    2.9626   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680    3.0818   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    0.9207   -4.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7694    0.6615   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027    0.7916   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    1.0991   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612   -1.0943   -3.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184   -1.4599   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -2.6329   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -1.2026   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -2.0889    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -2.1238   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    0.3357    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -0.5867    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    1.0792   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    1.5469    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -0.9437   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.6676   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -1.1084    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.4632    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.4651    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -1.9347    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    0.8169    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.1923    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -1.5251    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.1376    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -1.9203    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -0.2457    3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -1.9995    3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -2.6323    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -0.4998    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.1533    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130   -2.3432    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -1.7451    3.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    0.2411    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974   -1.2686    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.0548   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    0.1908    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    0.4301   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    1.7530    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258    1.8298   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    0.5666   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    2.7990   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    2.0164   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    4.3492   -1.4036 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
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  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    8687.1978687.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8688.5338686.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8689.8678687.628   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8691.2028686.859   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8692.5368687.628   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8693.8708686.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8695.2048687.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8696.5398686.859   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8697.8738687.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8699.2078686.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8700.5418687.628   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8701.8768686.859   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8685.8618686.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8684.5258687.628   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8683.1938686.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8681.8578687.628   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8680.5228686.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8679.1908687.628   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8677.8548686.859   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8676.5228687.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8675.1868686.859   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8673.8518687.628   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8672.5198686.859   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
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                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0014770
HETATM    1  C1  UNL     1      -7.865   2.568  -2.790  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.828   1.074  -3.041  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.619   0.552  -2.238  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.466  -0.911  -2.396  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.320  -1.516  -1.717  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.139  -1.501  -0.272  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.003  -0.243   0.485  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.883   0.638   0.058  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.528  -0.008   0.148  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.129  -0.437   1.516  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.771  -1.060   1.533  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.271  -0.111   1.062  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.673  -0.709   1.080  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.053  -1.121   2.470  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.425  -1.730   2.543  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.520  -0.742   2.068  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.844  -1.392   2.180  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.075  -0.687   1.863  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.408  -0.165   0.530  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.508   0.874  -0.023  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.043   1.373  -1.388  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.065   2.422  -1.870  1.00  0.00           C  
HETATM   23  O1  UNL     1       6.016   3.467  -0.926  1.00  0.00           O  
HETATM   24  H1  UNL     1      -7.932   2.723  -1.676  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.845   2.963  -3.065  1.00  0.00           H  
HETATM   26  H3  UNL     1      -8.668   3.082  -3.327  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.672   0.921  -4.122  1.00  0.00           H  
HETATM   28  H5  UNL     1      -8.769   0.661  -2.666  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.903   0.792  -1.195  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.760   1.099  -2.620  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.361  -1.094  -3.519  1.00  0.00           H  
HETATM   32  H9  UNL     1      -7.418  -1.460  -2.143  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.338  -2.633  -2.016  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.351  -1.203  -2.237  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.961  -2.089   0.232  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.223  -2.124  -0.037  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.909   0.336   0.696  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.710  -0.587   1.553  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.042   1.079  -0.952  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.859   1.547   0.734  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.521  -0.944  -0.487  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.782   0.668  -0.333  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.894  -1.108   1.963  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.119   0.463   2.167  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.591  -1.465   2.542  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.803  -1.935   0.846  1.00  0.00           H  
HETATM   47  H24 UNL     1       0.312   0.817   1.661  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.101   0.192   0.005  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.795  -1.525   0.356  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.331   0.138   0.735  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.352  -1.920   2.831  1.00  0.00           H  
HETATM   52  H29 UNL     1       2.039  -0.246   3.155  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.711  -2.000   3.572  1.00  0.00           H  
HETATM   54  H31 UNL     1       3.438  -2.632   1.926  1.00  0.00           H  
HETATM   55  H32 UNL     1       4.185  -0.500   1.043  1.00  0.00           H  
HETATM   56  H33 UNL     1       4.450   0.153   2.720  1.00  0.00           H  
HETATM   57  H34 UNL     1       5.813  -2.343   1.548  1.00  0.00           H  
HETATM   58  H35 UNL     1       5.934  -1.745   3.264  1.00  0.00           H  
HETATM   59  H36 UNL     1       7.164   0.241   2.566  1.00  0.00           H  
HETATM   60  H37 UNL     1       7.997  -1.269   2.223  1.00  0.00           H  
HETATM   61  H38 UNL     1       7.447  -1.055  -0.193  1.00  0.00           H  
HETATM   62  H39 UNL     1       8.481   0.191   0.584  1.00  0.00           H  
HETATM   63  H40 UNL     1       5.538   0.430  -0.293  1.00  0.00           H  
HETATM   64  H41 UNL     1       6.467   1.753   0.633  1.00  0.00           H  
HETATM   65  H42 UNL     1       8.026   1.830  -1.215  1.00  0.00           H  
HETATM   66  H43 UNL     1       7.072   0.567  -2.123  1.00  0.00           H  
HETATM   67  H44 UNL     1       6.326   2.799  -2.874  1.00  0.00           H  
HETATM   68  H45 UNL     1       5.035   2.016  -1.934  1.00  0.00           H  
HETATM   69  H46 UNL     1       6.070   4.349  -1.404  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   69
END

HMDB0014770
     RDKit          3D
Docosanol
 69 68  0  0  0  0  0  0  0  0999 V2000
   -7.8645    2.5680   -2.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8279    1.0744   -3.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    0.5523   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657   -0.9114   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -1.5163   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -1.5008   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.2430    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    0.6380    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -0.0081    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.4368    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -1.0603    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -0.1107    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.7093    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.1214    2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -1.7296    2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -0.7422    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -1.3922    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -0.6866    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075   -0.1651    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    0.8738   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    1.3733   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    2.4223   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160    3.4665   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9318    2.7233   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451    2.9626   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680    3.0818   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    0.9207   -4.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7694    0.6615   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027    0.7916   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    1.0991   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612   -1.0943   -3.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184   -1.4599   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -2.6329   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -1.2026   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -2.0889    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -2.1238   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    0.3357    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -0.5867    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    1.0792   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    1.5469    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -0.9437   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.6676   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -1.1084    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.4632    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.4651    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -1.9347    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    0.8169    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.1923    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -1.5251    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.1376    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -1.9203    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -0.2457    3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -1.9995    3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -2.6323    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -0.4998    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.1533    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130   -2.3432    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -1.7451    3.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    0.2411    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974   -1.2686    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.0548   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    0.1908    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    0.4301   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    1.7530    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258    1.8298   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    0.5666   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    2.7990   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    2.0164   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    4.3492   -1.4036 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
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Docosanol	ChEBI
Abreva	ChEBI
Behenic alcohol	ChEBI
Behenyl alcohol	ChEBI
Docosyl alcohol	ChEBI
N-Docosanol	ChEBI
Tadenan	ChEBI
IK.2	MeSH, HMDB
Docosanol	ChEBI
1-Docosonol	PhytoBank

Chemical Formula

C₂₂H₄₆O

Average Molecular Weight

326.6

Monoisotopic Molecular Weight

326.354866094

IUPAC Name

docosan-1-ol

Traditional Name

docosanol

CAS Registry Number

30303-65-2

SMILES

CCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

InChI Key

NOPFSRXAKWQILS-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

long-chain primary fatty alcohol (CHEBI:31000 )
fatty alcohol 22:0 (CHEBI:31000 )
Fatty alcohols (LMFA05000008 )
a long-chain alcohol (CPD-7845 )
a primary alcohol (CPD-7845 )
a fatty alcohol (CPD-7845 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0014770)
Cell membrane (HMDB: HMDB0014770)

Biofluid or Excreta

Blood (HMDB: HMDB0014770)
Urine (HMDB: HMDB0014770)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014770)
Membrane (HMDB: HMDB0014770)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0014770)

Source

Exogenous

Food

Food (HMDB: HMDB0014770)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Herb and spice

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Endogenous

Plant

Plant (HMDB: HMDB0014770)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0014770)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0014770)

Cellular process

Cell signaling (HMDB: HMDB0014770)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0014770)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	65 - 72 °C	Not Available
Boiling Point	375.00 to 376.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2.0e-05 g/L	Not Available
LogP	9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.0e-05 g/L	ALOGPS
logP	9.31	ALOGPS
logP	8.81	ChemAxon
logS	-7.2	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	20	ChemAxon
Refractivity	104.95 m³·mol⁻¹	ChemAxon
Polarizability	47.27 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]+	188.409	31661259
DarkChem	[M-H]-	189.444	31661259
DeepCCS	[M+H]+	183.966	30932474
DeepCCS	[M-H]-	180.103	30932474
DeepCCS	[M-2H]-	217.105	30932474
DeepCCS	[M+Na]+	192.984	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.0	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	192.8	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Docosanol	CCCCCCCCCCCCCCCCCCCCCCO	2838.6	Standard polar	33892256
Docosanol	CCCCCCCCCCCCCCCCCCCCCCO	2471.2	Standard non polar	33892256
Docosanol	CCCCCCCCCCCCCCCCCCCCCCO	2500.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Docosanol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	2539.3	Semi standard non polar	33892256
Docosanol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	2784.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Docosanol GC-MS (1 TMS)	splash10-001i-9404000000-07035644854a3aadee15	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Docosanol EI-B (Non-derivatized)	splash10-0a4l-9000000000-809da2804db4c444826e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Docosanol GC-MS (Non-derivatized)	splash10-001i-9404000000-07035644854a3aadee15	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docosanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-3980000000-1de3f264f616e9cd2e99	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docosanol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9751000000-7ebe6c4d36a698fdfc80	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docosanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docosanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9100000000-e4725e578cce9e0d56c9	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Docosanol Linear Ion Trap , negative-QTOF	splash10-001i-0910000000-57263f402e03ec3b6118	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Docosanol Linear Ion Trap , negative-QTOF	splash10-001i-0910000000-8019512337243ed50237	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Docosanol Linear Ion Trap , positive-QTOF	splash10-001i-0292000000-dcde24f71302487910ab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Docosanol Linear Ion Trap , positive-QTOF	splash10-03e9-0392000000-bc888101b8e5bdc1433c	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 10V, Positive-QTOF	splash10-0a6r-0019000000-4459327ac9264207c42b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 20V, Positive-QTOF	splash10-0a4i-4679000000-3b63e7998956cb76610d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 40V, Positive-QTOF	splash10-052g-9780000000-e5c96bc23fb838664be8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 10V, Negative-QTOF	splash10-004i-0019000000-e487b70d17ce877c4987	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 20V, Negative-QTOF	splash10-004i-1039000000-15751d0411e9ac8675f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 40V, Negative-QTOF	splash10-002g-9683000000-535688ef71e2090b3c13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 10V, Positive-QTOF	splash10-004i-1009000000-317011308993108a1f81	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 20V, Positive-QTOF	splash10-0a6r-9114000000-c006045c17813cdbbbe5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 40V, Positive-QTOF	splash10-0a4l-9000000000-ec1360604f4e31b632f7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 10V, Negative-QTOF	splash10-004i-0009000000-571dd37484b1ca831cc2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 20V, Negative-QTOF	splash10-004i-0009000000-27e909050baaa941d5ff	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanol 40V, Negative-QTOF	splash10-004i-7198000000-27d4ee678a45f6399c8a	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00632	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00632	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00632

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007105

KNApSAcK ID

C00030805

Chemspider ID

12100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Docosanol

METLIN ID

Not Available

PubChem Compound

12620

PDB ID

Not Available

ChEBI ID

31000

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1153971

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Docosanol (HMDB0014770)

MOL for HMDB0014770 (Docosanol)

3D MOL for HMDB0014770 (Docosanol)

3D SDF for HMDB0014770 (Docosanol)

3D-SDF for HMDB0014770 (Docosanol)

PDB for HMDB0014770 (Docosanol)

3D PDB for HMDB0014770 (Docosanol)

SMILES for HMDB0014770 (Docosanol)

INCHI for HMDB0014770 (Docosanol)

Structure for HMDB0014770 (Docosanol)

3D Structure for HMDB0014770 (Docosanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra