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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:49:25 UTC

Update Date

2022-03-07 02:56:32 UTC

HMDB ID

HMDB0040290

Secondary Accession Numbers

HMDB40290

Metabolite Identification

Common Name

Butyl octadecanoate

Description

Butyl octadecanoate, also known as butyl stearate or butyl octadecylic acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Butyl octadecanoate.

Structure

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

HMDB0040290
     RDKit          3D
Butyl octadecanoate
 68 67  0  0  0  0  0  0  0  0999 V2000
   -8.6847   -0.7400   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6351    0.5227   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    0.9558   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    1.2240   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345    0.1209   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -0.9697   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -0.3981   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.5432    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -1.3499    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -0.8009    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.5967    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.0059    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.9171    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    1.3650    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    1.3234    2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -0.0494    2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -1.0287    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897   -0.5073    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856   -0.5646    2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    0.0324    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    0.5091   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    1.0431   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -0.0557   -2.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -1.2339   -2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -0.5017   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095   -1.4327   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7125   -1.2190   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2934    0.3597    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1244    1.3394   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5447    1.9021    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    0.2020    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5975    1.9855   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313    1.7996   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835   -0.3274   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    0.5030   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -1.7515   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -1.3995   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    0.5022    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.1209   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -2.1495    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -2.3098   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -2.4003    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.7855    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -0.8585    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.5046    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    0.7996   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    1.2728    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    0.3050   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    2.0186   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    1.5887    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.1010    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    0.7363    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.4207    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    1.7223    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    2.0040    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.0143    3.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487   -0.3779    3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.0889    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -2.0335    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100   -0.2544   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6463    1.3649    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180    1.8298   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858    1.4665   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176   -0.3507   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    0.3332   -3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919   -1.3898   -3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313   -1.1549   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705   -2.1715   -2.5205 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  2  0
 18 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
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
M  END


  Mrv0541 05061311442D          

 24 23  0  0  0  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040290

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3

> <INCHI_KEY>
ULBTUVJTXULMLP-UHFFFAOYSA-N

> <FORMULA>
C22H44O2

> <MOLECULAR_WEIGHT>
340.5836

> <EXACT_MASS>
340.334130652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
46.95344627222313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl octadecanoate

> <ALOGPS_LOGP>
9.25

> <JCHEM_LOGP>
8.615513178333334

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727556391794

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
104.92829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butyl stearate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040290
     RDKit          3D
Butyl octadecanoate
 68 67  0  0  0  0  0  0  0  0999 V2000
   -8.6847   -0.7400   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6351    0.5227   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    0.9558   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    1.2240   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345    0.1209   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -0.9697   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -0.3981   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.5432    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -1.3499    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -0.8009    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.5967    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.0059    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.9171    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    1.3650    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    1.3234    2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -0.0494    2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -1.0287    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897   -0.5073    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856   -0.5646    2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    0.0324    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    0.5091   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    1.0431   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -0.0557   -2.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -1.2339   -2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -0.5017   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095   -1.4327   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7125   -1.2190   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2934    0.3597    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1244    1.3394   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5447    1.9021    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    0.2020    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5975    1.9855   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313    1.7996   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835   -0.3274   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    0.5030   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -1.7515   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -1.3995   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    0.5022    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.1209   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -2.1495    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -2.3098   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -2.4003    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.7855    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -0.8585    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.5046    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    0.7996   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    1.2728    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    0.3050   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    2.0186   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    1.5887    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.1010    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    0.7363    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.4207    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    1.7223    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    2.0040    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.0143    3.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487   -0.3779    3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.0889    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -2.0335    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100   -0.2544   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6463    1.3649    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180    1.8298   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858    1.4665   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176   -0.3507   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    0.3332   -3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919   -1.3898   -3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313   -1.1549   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705   -2.1715   -2.5205 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  2  0
 18 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
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      18.686  -9.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.027  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.020 -10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.694 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.354  -9.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.360  -9.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.687 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.021  -9.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.355 -10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.688  -9.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.022 -10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.356  -9.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.689 -10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.023  -9.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.357 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.691  -9.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.024 -10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.358  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.692 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.025  -9.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.026 -10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.359 -10.669   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      41.359 -12.209   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      42.693  -9.899   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   21                                                       
CONECT    7    5    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   22                                                       
CONECT   21    6   24                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0040290
HETATM    1  C1  UNL     1      -8.685  -0.740  -1.433  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.635   0.523  -0.674  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.318   0.956  -0.137  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.209   1.224  -1.062  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.635   0.121  -1.862  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.004  -0.970  -1.045  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.834  -0.398  -0.206  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.289  -1.543   0.551  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.212  -1.350   1.537  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.900  -0.801   1.187  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.803   0.597   0.709  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.637   1.006   0.406  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.532   0.917   1.610  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.921   1.365   1.179  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.912   1.323   2.295  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.097  -0.049   2.887  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.589  -1.029   1.812  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.890  -0.507   1.302  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.886  -0.565   2.058  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.042   0.032   0.040  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.326   0.509  -0.367  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.199   1.043  -1.774  1.00  0.00           C  
HETATM   23  C21 UNL     1       6.740  -0.056  -2.677  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.661  -1.234  -2.735  1.00  0.00           C  
HETATM   25  H1  UNL     1      -8.692  -0.502  -2.533  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.909  -1.433  -1.118  1.00  0.00           H  
HETATM   27  H3  UNL     1      -9.712  -1.219  -1.302  1.00  0.00           H  
HETATM   28  H4  UNL     1      -9.293   0.360   0.249  1.00  0.00           H  
HETATM   29  H5  UNL     1      -9.124   1.339  -1.277  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.545   1.902   0.466  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.958   0.202   0.620  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.598   1.985  -1.819  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.431   1.800  -0.491  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.383  -0.327  -2.530  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.834   0.503  -2.578  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.638  -1.752  -1.718  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.753  -1.399  -0.367  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.088   0.502   0.323  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.094  -0.121  -1.021  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.137  -2.150   1.031  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.878  -2.310  -0.205  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.010  -2.400   1.972  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.602  -0.785   2.454  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.221  -0.859   2.108  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.332  -1.505   0.476  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.366   0.800  -0.186  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.121   1.273   1.550  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.041   0.305  -0.377  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.601   2.019  -0.017  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.113   1.589   2.393  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.608  -0.101   2.027  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.222   0.736   0.323  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.829   2.421   0.852  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.872   1.722   1.923  1.00  0.00           H  
HETATM   55  H31 UNL     1       3.579   2.004   3.100  1.00  0.00           H  
HETATM   56  H32 UNL     1       4.838   0.014   3.710  1.00  0.00           H  
HETATM   57  H33 UNL     1       3.149  -0.378   3.330  1.00  0.00           H  
HETATM   58  H34 UNL     1       3.839  -1.089   1.013  1.00  0.00           H  
HETATM   59  H35 UNL     1       4.715  -2.034   2.265  1.00  0.00           H  
HETATM   60  H36 UNL     1       8.110  -0.254  -0.270  1.00  0.00           H  
HETATM   61  H37 UNL     1       7.646   1.365   0.289  1.00  0.00           H  
HETATM   62  H38 UNL     1       6.418   1.830  -1.779  1.00  0.00           H  
HETATM   63  H39 UNL     1       8.186   1.467  -2.096  1.00  0.00           H  
HETATM   64  H40 UNL     1       5.718  -0.351  -2.353  1.00  0.00           H  
HETATM   65  H41 UNL     1       6.636   0.333  -3.721  1.00  0.00           H  
HETATM   66  H42 UNL     1       8.092  -1.390  -3.750  1.00  0.00           H  
HETATM   67  H43 UNL     1       8.531  -1.155  -2.050  1.00  0.00           H  
HETATM   68  H44 UNL     1       7.071  -2.171  -2.521  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   19   20
CONECT   20   21
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   66   67   68
END

HMDB0040290
     RDKit          3D
Butyl octadecanoate
 68 67  0  0  0  0  0  0  0  0999 V2000
   -8.6847   -0.7400   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6351    0.5227   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185    0.9558   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    1.2240   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345    0.1209   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -0.9697   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -0.3981   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.5432    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -1.3499    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -0.8009    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.5967    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.0059    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.9171    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    1.3650    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    1.3234    2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -0.0494    2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -1.0287    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897   -0.5073    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856   -0.5646    2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    0.0324    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    0.5091   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    1.0431   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -0.0557   -2.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -1.2339   -2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -0.5017   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095   -1.4327   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7125   -1.2190   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2934    0.3597    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1244    1.3394   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5447    1.9021    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    0.2020    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5975    1.9855   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313    1.7996   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835   -0.3274   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    0.5030   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -1.7515   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532   -1.3995   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    0.5022    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.1209   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -2.1495    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -2.3098   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -2.4003    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.7855    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -0.8585    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.5046    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    0.7996   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    1.2728    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    0.3050   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    2.0186   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    1.5887    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.1010    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    0.7363    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.4207    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    1.7223    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    2.0040    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.0143    3.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487   -0.3779    3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.0889    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -2.0335    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100   -0.2544   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6463    1.3649    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180    1.8298   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858    1.4665   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176   -0.3507   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    0.3332   -3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919   -1.3898   -3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313   -1.1549   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705   -2.1715   -2.5205 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  2  0
 18 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
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl octadecylate	ChEBI
Butyl stearate	ChEBI
N-Butyl stearate	ChEBI
Butyl octadecylic acid	Generator
Butyl stearic acid	Generator
N-Butyl stearic acid	Generator
Butyl octadecanoic acid	Generator
FEMA 2214	HMDB
N-Butyl octadecanoate	HMDB
Octadecanoic acid, butyl ester	HMDB
Stearic acid, butyl ester	HMDB

Chemical Formula

C₂₂H₄₄O₂

Average Molecular Weight

340.5836

Monoisotopic Molecular Weight

340.334130652

IUPAC Name

butyl octadecanoate

Traditional Name

N-butyl stearate

CAS Registry Number

123-95-5

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCC

InChI Identifier

InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3

InChI Key

ULBTUVJTXULMLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:85983 )

Ontology

Cytoplasm (HMDB: HMDB0040290)
Cell membrane (HMDB: HMDB0040290)

Biofluid or Excreta

Urine (HMDB: HMDB0040290)

Cellular substructure

Extracellular (HMDB: HMDB0040290)
Membrane (HMDB: HMDB0040290)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040290)

Source

Endogenous

Endogenous (HMDB: HMDB0040290)

Plant

Plant (HMDB: HMDB0040290)

Animal

Animal (HMDB: HMDB0040290)

Exogenous

Food

Food (HMDB: HMDB0040290)

Fruit

Berry

Common grape (FooDB: FOOD00204)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040290)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040290)

Cellular process

Cell signaling (HMDB: HMDB0040290)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040290)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040290)

Nutrient

Nutrient (HMDB: HMDB0040290)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040290)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0040290)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	27.5 °C	Not Available
Boiling Point	343.00 °C. @ 25.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.7 mg/mL at 25 °C	Not Available
LogP	9.956 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	9.25	ALOGPS
logP	8.62	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	104.93 m³·mol⁻¹	ChemAxon
Polarizability	46.95 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
DarkChem	[M+H]+	190.867	31661259
DarkChem	[M-H]-	190.332	31661259
DeepCCS	[M+H]+	189.37	30932474
DeepCCS	[M-H]-	186.82	30932474
DeepCCS	[M-2H]-	221.119	30932474
DeepCCS	[M+Na]+	197.409	30932474
AllCCS	[M+H]+	201.9	32859911
AllCCS	[M+H-H2O]+	199.5	32859911
AllCCS	[M+NH4]+	204.1	32859911
AllCCS	[M+Na]+	204.7	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	196.3	32859911
AllCCS	[M+HCOO]-	198.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl octadecanoate	CCCCCCCCCCCCCCCCCC(=O)OCCCC	2711.8	Standard polar	33892256
Butyl octadecanoate	CCCCCCCCCCCCCCCCCC(=O)OCCCC	2356.4	Standard non polar	33892256
Butyl octadecanoate	CCCCCCCCCCCCCCCCCC(=O)OCCCC	2404.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Butyl octadecanoate EI-B (Non-derivatized)	splash10-0a4i-9430000000-c10587cd208c325f1f43	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl octadecanoate CI-B (Non-derivatized)	splash10-0006-0039000000-94b9262a4efd51edb879	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl octadecanoate EI-B (Non-derivatized)	splash10-0a4i-9210000000-c10ada2b8c68ab9b2ec5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl octadecanoate EI-B (Non-derivatized)	splash10-0a4i-9430000000-c10587cd208c325f1f43	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl octadecanoate CI-B (Non-derivatized)	splash10-0006-0039000000-94b9262a4efd51edb879	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl octadecanoate EI-B (Non-derivatized)	splash10-0a4i-9210000000-c10ada2b8c68ab9b2ec5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl octadecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2590000000-c5226b28ce715340ae82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl octadecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl octadecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 10V, Positive-QTOF	splash10-0006-1049000000-0c0eff7d5b3d6abe257a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 20V, Positive-QTOF	splash10-05rc-8492000000-2e077769793aaa6b03e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 40V, Positive-QTOF	splash10-0a4l-9630000000-8061777d5b3efac6b855	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 10V, Negative-QTOF	splash10-00kr-1089000000-ebc6e76ebb51487c7b71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 20V, Negative-QTOF	splash10-00m0-2091000000-aa777877ae760da8d7e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 40V, Negative-QTOF	splash10-0ap3-9060000000-4d3f9ef2ee786a01ebe5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 10V, Positive-QTOF	splash10-0006-4059000000-0a2f6d27b63628d0ac1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 20V, Positive-QTOF	splash10-0a4l-9132000000-b8b2a13412fa1c4b8ceb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-c2358c0bffcc04a4b78d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 10V, Negative-QTOF	splash10-000i-0049000000-d5765483c89188aceaf8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 20V, Negative-QTOF	splash10-00kr-2079000000-06b186fbe139fb53cc6a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl octadecanoate 40V, Negative-QTOF	splash10-0089-8290000000-348ad324e0d05b58b04f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB020011

KNApSAcK ID

Not Available

Chemspider ID

29018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31278

PDB ID

Not Available

ChEBI ID

85983

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013821

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Butyl octadecanoate (HMDB0040290)

MOL for HMDB0040290 (Butyl octadecanoate)

3D MOL for HMDB0040290 (Butyl octadecanoate)

3D SDF for HMDB0040290 (Butyl octadecanoate)

3D-SDF for HMDB0040290 (Butyl octadecanoate)

PDB for HMDB0040290 (Butyl octadecanoate)

3D PDB for HMDB0040290 (Butyl octadecanoate)

SMILES for HMDB0040290 (Butyl octadecanoate)

INCHI for HMDB0040290 (Butyl octadecanoate)

Structure for HMDB0040290 (Butyl octadecanoate)

3D Structure for HMDB0040290 (Butyl octadecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra