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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:49:00 UTC

Update Date

2021-09-23 18:49:00 UTC

HMDB ID

HMDB0302572

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Tricosanol

Description

1-tricosanol, also known as N-tricosyl alcohol, 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. 1-tricosanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1-tricosanol can be synthesized from tricosane. 1-tricosanol can also be synthesized into 22-methyltricosan-1-ol. 1-tricosanol can be found in black elderberry and coriander, which makes 1-tricosanol a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302572
     RDKit          3D
1-Tricosanol
 72 71  0  0  0  0  0  0  0  0999 V2000
    9.7919   -1.2265    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0704   -1.1236   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6906   -0.5532   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219   -1.4274   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.8199    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    0.5414    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    1.1249    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.2483   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    1.8770    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    2.0050   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    2.5975   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    1.9505   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    1.7266    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.1455    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.1587    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -0.8277    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -2.1274    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.8989    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671   -2.1139    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058   -1.7897   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7752   -1.0362   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898    0.2761   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8084    1.2563   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787    1.5090   -2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   -0.2842    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297   -2.0754    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668   -1.3710   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035   -0.3514   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686   -2.0888   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053   -0.3302   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    0.4237   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385   -1.4336    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -2.4624   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -0.7541   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -1.4724    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681    0.4885    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    1.2657    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5001    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    2.1528    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    0.2173   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.8687   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    2.8845    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.2111    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    0.9930   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    2.5890   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    3.7230   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    2.7084   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    2.5132   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    0.9649   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.5801    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    0.8368    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    1.0873    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    1.8995    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    0.0123   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -0.8831    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -0.2010    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.0592    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -1.9074   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -2.7960    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -3.1135    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -3.8981    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623   -2.7140    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -1.1957    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -1.2904   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857   -2.7637   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6096   -1.6848   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9662   -0.9723   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8927    0.6971   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8298    0.1275    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    2.2011   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    0.8894   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7358    1.1127   -2.4656 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
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  1 25  1  0
  1 26  1  0
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  2 28  1  0
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  3 30  1  0
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  6 37  1  0
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 10 44  1  0
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 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
M  END


  Mrv0541 02241221482D          

 24 23  0  0  0  0            999 V2000
   10.9461   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   -7.5572    0.0000 O   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
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 17 18  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
HMDB0302572

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C23H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h24H,2-23H2,1H3

> <INCHI_KEY>
FPLNRAYTBIFSFW-UHFFFAOYSA-N

> <FORMULA>
C23H48O

> <MOLECULAR_WEIGHT>
340.6266

> <EXACT_MASS>
340.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.38087892997172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosan-1-ol

> <ALOGPS_LOGP>
9.50

> <JCHEM_LOGP>
9.252126581000002

> <ALOGPS_LOGS>
-7.29

> <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>
109.55389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302572
     RDKit          3D
1-Tricosanol
 72 71  0  0  0  0  0  0  0  0999 V2000
    9.7919   -1.2265    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0704   -1.1236   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6906   -0.5532   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219   -1.4274   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.8199    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    0.5414    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    1.1249    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.2483   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    1.8770    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    2.0050   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    2.5975   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    1.9505   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    1.7266    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.1455    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.1587    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -0.8277    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -2.1274    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.8989    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671   -2.1139    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058   -1.7897   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7752   -1.0362   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898    0.2761   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8084    1.2563   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787    1.5090   -2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   -0.2842    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297   -2.0754    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668   -1.3710   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035   -0.3514   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686   -2.0888   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053   -0.3302   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    0.4237   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385   -1.4336    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -2.4624   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -0.7541   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -1.4724    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681    0.4885    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    1.2657    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5001    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    2.1528    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    0.2173   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.8687   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    2.8845    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.2111    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    0.9930   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    2.5890   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    3.7230   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    2.7084   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    2.5132   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    0.9649   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.5801    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    0.8368    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    1.0873    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    1.8995    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    0.0123   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -0.8831    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -0.2010    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.0592    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -1.9074   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -2.7960    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -3.1135    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -3.8981    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623   -2.7140    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -1.1957    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -1.2904   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857   -2.7637   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6096   -1.6848   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9662   -0.9723   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8927    0.6971   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8298    0.1275    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    2.2011   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    0.8894   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7358    1.1127   -2.4656 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
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.433 -13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766 -14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100 -13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.434 -14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.767 -13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101 -14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435 -13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768 -14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102 -13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436 -14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769 -13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.103 -14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.437 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.771 -14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.104 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.438 -14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.772 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.105 -14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.439 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.773 -14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      47.106 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.440 -14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.774 -13.337   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      51.107 -14.107   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
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   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0302572
HETATM    1  C1  UNL     1       9.792  -1.227   0.015  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.070  -1.124  -1.316  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.691  -0.553  -1.009  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.922  -1.427  -0.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.560  -0.820   0.171  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.730   0.541   0.792  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.370   1.125   1.076  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.608   1.248  -0.216  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.221   1.877   0.141  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.462   2.005  -1.114  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.126   2.598  -1.136  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.986   1.950  -0.435  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.940   1.727   1.021  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.265   1.145   1.560  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.509  -0.159   0.892  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.786  -0.828   1.379  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.910  -2.127   0.626  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.126  -2.899   0.999  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.367  -2.114   0.676  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.506  -1.790  -0.776  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.775  -1.036  -1.030  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.890   0.276  -0.338  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.808   1.256  -0.741  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.879   1.509  -2.122  1.00  0.00           O  
HETATM   25  H1  UNL     1       9.582  -0.284   0.567  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.430  -2.075   0.619  1.00  0.00           H  
HETATM   27  H3  UNL     1      10.867  -1.371  -0.191  1.00  0.00           H  
HETATM   28  H4  UNL     1       9.603  -0.351  -1.910  1.00  0.00           H  
HETATM   29  H5  UNL     1       8.969  -2.089  -1.819  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.105  -0.330  -1.901  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.911   0.424  -0.496  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.438  -1.434   0.922  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.825  -2.462  -0.462  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.086  -0.754  -0.843  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.940  -1.472   0.816  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.368   0.488   1.691  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.194   1.266   0.054  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.800   0.500   1.813  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.532   2.153   1.475  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.385   0.217  -0.580  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.148   1.869  -0.927  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.507   2.884   0.528  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.852   1.211   0.922  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.411   0.993  -1.632  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.101   2.589  -1.869  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.168   3.723  -0.853  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.231   2.708  -2.229  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.946   2.513  -0.698  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.168   0.965  -1.000  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.693   2.580   1.637  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.241   0.837   1.180  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.136   1.087   2.647  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.036   1.900   1.358  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.677   0.012  -0.199  1.00  0.00           H  
HETATM   55  H31 UNL     1      -1.690  -0.883   1.027  1.00  0.00           H  
HETATM   56  H32 UNL     1      -4.669  -0.201   1.298  1.00  0.00           H  
HETATM   57  H33 UNL     1      -3.625  -1.059   2.454  1.00  0.00           H  
HETATM   58  H34 UNL     1      -3.838  -1.907  -0.455  1.00  0.00           H  
HETATM   59  H35 UNL     1      -3.031  -2.796   0.839  1.00  0.00           H  
HETATM   60  H36 UNL     1      -5.140  -3.114   2.098  1.00  0.00           H  
HETATM   61  H37 UNL     1      -5.172  -3.898   0.515  1.00  0.00           H  
HETATM   62  H38 UNL     1      -7.262  -2.714   0.971  1.00  0.00           H  
HETATM   63  H39 UNL     1      -6.409  -1.196   1.271  1.00  0.00           H  
HETATM   64  H40 UNL     1      -5.614  -1.290  -1.210  1.00  0.00           H  
HETATM   65  H41 UNL     1      -6.586  -2.764  -1.330  1.00  0.00           H  
HETATM   66  H42 UNL     1      -8.610  -1.685  -0.626  1.00  0.00           H  
HETATM   67  H43 UNL     1      -7.966  -0.972  -2.127  1.00  0.00           H  
HETATM   68  H44 UNL     1      -8.893   0.697  -0.618  1.00  0.00           H  
HETATM   69  H45 UNL     1      -7.830   0.127   0.756  1.00  0.00           H  
HETATM   70  H46 UNL     1      -7.005   2.201  -0.204  1.00  0.00           H  
HETATM   71  H47 UNL     1      -5.823   0.889  -0.446  1.00  0.00           H  
HETATM   72  H48 UNL     1      -7.736   1.113  -2.466  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   72
END

HMDB0302572
     RDKit          3D
1-Tricosanol
 72 71  0  0  0  0  0  0  0  0999 V2000
    9.7919   -1.2265    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0704   -1.1236   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6906   -0.5532   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219   -1.4274   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.8199    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    0.5414    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    1.1249    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.2483   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    1.8770    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    2.0050   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    2.5975   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    1.9505   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    1.7266    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.1455    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.1587    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -0.8277    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -2.1274    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.8989    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671   -2.1139    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058   -1.7897   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7752   -1.0362   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898    0.2761   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8084    1.2563   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787    1.5090   -2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   -0.2842    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297   -2.0754    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8668   -1.3710   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035   -0.3514   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686   -2.0888   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053   -0.3302   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    0.4237   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385   -1.4336    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -2.4624   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -0.7541   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -1.4724    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681    0.4885    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    1.2657    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5001    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    2.1528    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    0.2173   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.8687   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    2.8845    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.2111    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    0.9930   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    2.5890   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    3.7230   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    2.7084   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    2.5132   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    0.9649   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.5801    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    0.8368    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    1.0873    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    1.8995    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    0.0123   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -0.8831    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -0.2010    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.0592    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -1.9074   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -2.7960    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -3.1135    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -3.8981    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623   -2.7140    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   -1.1957    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -1.2904   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857   -2.7637   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6096   -1.6848   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9662   -0.9723   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8927    0.6971   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8298    0.1275    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    2.2011   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    0.8894   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7358    1.1127   -2.4656 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
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Tricosanol	ChEBI
N-Tricosanol	ChEBI
N-Tricosyl alcohol	ChEBI
Tricosanol	ChEBI
Tricosyl alcohol	ChEBI

Chemical Formula

C₂₃H₄₈O

Average Molecular Weight

340.6266

Monoisotopic Molecular Weight

340.370516158

IUPAC Name

tricosan-1-ol

Traditional Name

tricosan-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C23H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h24H,2-23H2,1H3

InChI Key

FPLNRAYTBIFSFW-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:78411 )

Ontology

Not Available

Coriander (FooDB: FOOD00061)

Fruit

Berry

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	9.5	ALOGPS
logP	9.25	ChemAxon
logS	-7.3	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	21	ChemAxon
Refractivity	109.55 m³·mol⁻¹	ChemAxon
Polarizability	49.38 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]+	206.121	32859911
AllCCS	[M+H-H2O]+	203.684	32859911
AllCCS	[M+Na]+	209.018	32859911
AllCCS	[M+NH4]+	208.372	32859911
AllCCS	[M-H]-	194.365	32859911
AllCCS	[M+Na-2H]-	196.202	32859911
AllCCS	[M+HCOO]-	198.39	32859911
DeepCCS	[M+H]+	185.794	30932474
DeepCCS	[M-H]-	182.994	30932474
DeepCCS	[M-2H]-	218.324	30932474
DeepCCS	[M+Na]+	194.265	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-Tricosanol 10V, Positive-QTOF	splash10-00dl-0009000000-72386570e1f049b3d235	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 20V, Positive-QTOF	splash10-00dl-3679000000-2c1446a6124fefa3aff4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 40V, Positive-QTOF	splash10-052f-7890000000-5e3471dc5e715d01a815	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 10V, Negative-QTOF	splash10-000i-0009000000-0d8cb9429abea759c5b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 20V, Negative-QTOF	splash10-000i-0009000000-1a802cf649033d24fc8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 40V, Negative-QTOF	splash10-052f-9666000000-bc01fd6fe5b20926de41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 10V, Negative-QTOF	splash10-000i-0009000000-d36c21879e4f752cd6b0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 20V, Negative-QTOF	splash10-000i-0009000000-332c0f7a464c50fd5a67	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 40V, Negative-QTOF	splash10-000i-6169000000-78dc036bd33e28ed0c22	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 10V, Positive-QTOF	splash10-0006-1009000000-eb0bdb98acf120be9992	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 20V, Positive-QTOF	splash10-052f-9114000000-3e5adb813c536df2f49a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tricosanol 40V, Positive-QTOF	splash10-0a4l-9000000000-299c3f8ebe6d851526cb	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

FDB005207

KNApSAcK ID

C00053865

Chemspider ID

17407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18431

PDB ID

Not Available

ChEBI ID

78411

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1826621

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1-Tricosanol (HMDB0302572)

MOL for HMDB0302572 (1-Tricosanol)

3D MOL for HMDB0302572 (1-Tricosanol)

3D SDF for HMDB0302572 (1-Tricosanol)

3D-SDF for HMDB0302572 (1-Tricosanol)

PDB for HMDB0302572 (1-Tricosanol)

3D PDB for HMDB0302572 (1-Tricosanol)

SMILES for HMDB0302572 (1-Tricosanol)

INCHI for HMDB0302572 (1-Tricosanol)

Structure for HMDB0302572 (1-Tricosanol)

3D Structure for HMDB0302572 (1-Tricosanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra