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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:23:44 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062659

Secondary Accession Numbers

HMDB62659

Metabolite Identification

Common Name

N-butyl Oleate

Description

N-butyl Oleate, also known as 1-Butyl oleic acid or Butyl 9-octadecenoate, is classified as a member of the Fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. N-butyl Oleate is considered to be practically insoluble (in water) and basic. N-butyl Oleate is a fatty ester lipid molecule

Structure

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


  Mrv1572004191602542D          

 26 25  0  0  0  0            999 V2000
   10.1940   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.9520    0.0000 H   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  2  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
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
M  END

HMDB0062659
     RDKit          3D
N-butyl Oleate
 66 65  0  0  0  0  0  0  0  0999 V2000
   -7.8658    1.4581    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4791    0.9487    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    1.7319    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491    1.2787   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650   -0.1942   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -0.5588   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.9685   -2.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -2.4111   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.5527   -2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.8116   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.8096   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.2422    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.3912    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -0.0312   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    0.6928   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.1084    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -0.4015    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -0.8532    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -1.9811    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -0.0497    2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384   -0.3652    2.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959   -0.6274    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209    0.6013    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    1.7896    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1317    1.0196    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    2.5558    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9134    1.1198    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137   -0.1174    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343    1.1174   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    1.5890    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    2.8144    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867    1.8643   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770    1.4128   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778   -0.7958   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -0.3425   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -0.3391   -3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    0.1010   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -2.6144   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -2.1927   -3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -2.4277   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -3.4907   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -1.5146   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -0.1996   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -1.3045    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.2937   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.2614    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -1.5125    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.6284    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.7934    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.7891   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.8386   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.9806   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    1.7229   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    0.9234    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -0.6533   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    0.3151    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.3391    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084   -1.1971    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    0.5654    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8756   -1.4803    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489   -0.8302    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291    0.3566   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    0.8696    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    1.5284    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4843    2.3759    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    2.4708    1.7996 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  2  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
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
M  END


  Mrv1572004191602542D          

 26 25  0  0  0  0            999 V2000
   10.1940   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.9520    0.0000 H   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  2  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
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062659

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-

> <INCHI_KEY>
WIBFFTLQMKKBLZ-SEYXRHQNSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.576

> <EXACT_MASS>
338.318480592

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.370562129867075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
8.78

> <JCHEM_LOGP>
8.253591521666667

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727556391861

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
106.04489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl oleate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062659
     RDKit          3D
N-butyl Oleate
 66 65  0  0  0  0  0  0  0  0999 V2000
   -7.8658    1.4581    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4791    0.9487    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    1.7319    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491    1.2787   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650   -0.1942   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -0.5588   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.9685   -2.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -2.4111   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.5527   -2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.8116   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.8096   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.2422    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.3912    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -0.0312   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    0.6928   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.1084    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -0.4015    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -0.8532    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -1.9811    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -0.0497    2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384   -0.3652    2.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959   -0.6274    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209    0.6013    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    1.7896    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1317    1.0196    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    2.5558    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9134    1.1198    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137   -0.1174    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343    1.1174   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    1.5890    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    2.8144    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867    1.8643   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770    1.4128   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778   -0.7958   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -0.3425   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -0.3391   -3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    0.1010   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -2.6144   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -2.1927   -3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -2.4277   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -3.4907   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -1.5146   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -0.1996   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -1.3045    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.2937   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.2614    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -1.5125    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.6284    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.7934    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.7891   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.8386   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.9806   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    1.7229   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    0.9234    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -0.6533   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    0.3151    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.3391    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084   -1.1971    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    0.5654    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8756   -1.4803    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489   -0.8302    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291    0.3566   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    0.8696    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    1.5284    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4843    2.3759    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    2.4708    1.7996 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  2  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
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      19.029  -7.906   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.695  -7.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.695  -5.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.362  -4.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.362  -3.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.028  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.028  -0.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.694  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.694   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.360   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.027   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.693   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.359   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.026   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.692   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      15.028   2.104   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      12.360   3.644   0.000  0.00  0.00           H+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   25                                                  
CONECT   13   12   14   26                                                  
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                                                       
CONECT   25   12                                                            
CONECT   26   13                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0062659
HETATM    1  C1  UNL     1      -7.866   1.458   1.968  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.479   0.949   0.578  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.281   1.732   0.097  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.849   1.279  -1.270  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.465  -0.194  -1.272  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.051  -0.559  -2.653  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.640  -1.969  -2.883  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.405  -2.411  -2.105  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.317  -1.553  -2.525  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.564  -0.812  -1.722  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.777  -0.810  -0.287  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.636  -1.242   0.541  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.569  -0.391   0.640  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.276  -0.031  -0.588  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.569   0.693  -0.510  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.783   0.108   0.033  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.839  -0.401   1.430  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.265  -0.853   1.753  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.632  -1.981   1.367  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.122  -0.050   2.446  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.438  -0.365   2.790  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.296  -0.627   1.549  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.321   0.601   0.665  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.889   1.790   1.368  1.00  0.00           C  
HETATM   25  H1  UNL     1      -7.132   1.020   2.669  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.789   2.556   2.043  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.913   1.120   2.178  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.214  -0.117   0.694  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.334   1.117  -0.077  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.481   1.589   0.850  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.508   2.814   0.087  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.987   1.864  -1.600  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.677   1.413  -1.987  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.378  -0.796  -1.034  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.671  -0.343  -0.558  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.872  -0.339  -3.381  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.201   0.101  -2.995  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.485  -2.614  -2.552  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.458  -2.193  -3.960  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.704  -2.428  -1.066  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.252  -3.491  -2.439  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.097  -1.515  -3.629  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.783  -0.200  -2.232  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.719  -1.304   0.046  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.965   0.294  -0.007  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.311  -2.261   0.099  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.020  -1.513   1.588  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.234   0.628   1.128  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.174  -0.793   1.486  1.00  0.00           H  
HETATM   50  H26 UNL     1       0.606   0.789  -1.105  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.331  -0.839  -1.312  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.800   0.981  -1.602  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.426   1.723  -0.053  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.600   0.923   0.001  1.00  0.00           H  
HETATM   55  H31 UNL     1       4.258  -0.653  -0.683  1.00  0.00           H  
HETATM   56  H32 UNL     1       3.576   0.315   2.207  1.00  0.00           H  
HETATM   57  H33 UNL     1       3.217  -1.339   1.497  1.00  0.00           H  
HETATM   58  H34 UNL     1       7.508  -1.197   3.494  1.00  0.00           H  
HETATM   59  H35 UNL     1       7.881   0.565   3.254  1.00  0.00           H  
HETATM   60  H36 UNL     1       7.876  -1.480   1.005  1.00  0.00           H  
HETATM   61  H37 UNL     1       9.349  -0.830   1.840  1.00  0.00           H  
HETATM   62  H38 UNL     1       8.929   0.357  -0.223  1.00  0.00           H  
HETATM   63  H39 UNL     1       7.291   0.870   0.327  1.00  0.00           H  
HETATM   64  H40 UNL     1       9.600   1.528   2.180  1.00  0.00           H  
HETATM   65  H41 UNL     1       9.484   2.376   0.612  1.00  0.00           H  
HETATM   66  H42 UNL     1       8.142   2.471   1.800  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   10   42
CONECT   10   11   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   64   65   66
END

HMDB0062659
     RDKit          3D
N-butyl Oleate
 66 65  0  0  0  0  0  0  0  0999 V2000
   -7.8658    1.4581    1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4791    0.9487    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    1.7319    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491    1.2787   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650   -0.1942   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -0.5588   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.9685   -2.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -2.4111   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.5527   -2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.8116   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.8096   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.2422    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.3912    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -0.0312   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    0.6928   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.1084    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -0.4015    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -0.8532    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -1.9811    1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -0.0497    2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384   -0.3652    2.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959   -0.6274    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209    0.6013    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    1.7896    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1317    1.0196    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    2.5558    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9134    1.1198    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137   -0.1174    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343    1.1174   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    1.5890    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    2.8144    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867    1.8643   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770    1.4128   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778   -0.7958   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -0.3425   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -0.3391   -3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    0.1010   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -2.6144   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -2.1927   -3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -2.4277   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -3.4907   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -1.5146   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -0.1996   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -1.3045    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.2937   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.2614    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -1.5125    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.6284    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.7934    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.7891   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.8386   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.9806   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    1.7229   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    0.9234    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -0.6533   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    0.3151    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.3391    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084   -1.1971    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    0.5654    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8756   -1.4803    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489   -0.8302    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291    0.3566   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    0.8696    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    1.5284    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4843    2.3759    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    2.4708    1.7996 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  2  0
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  1 25  1  0
  1 26  1  0
  1 27  1  0
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  2 29  1  0
  3 30  1  0
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  4 33  1  0
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  5 35  1  0
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  9 42  1  0
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 17 57  1  0
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 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Butyl oleate	ChEBI
Butyl 9-octadecenoate	ChEBI
Butyl oleate	ChEBI
Oleic acid, butyl ester	ChEBI
1-Butyl oleic acid	Generator
Butyl 9-octadecenoic acid	Generator
Butyl oleic acid	Generator
Oleate, butyl ester	Generator
N-Butyl oleic acid	Generator
Butyl (Z)-octadec-9-enoic acid	Generator, HMDB
Butyloleate	MeSH, HMDB

Chemical Formula

C₂₂H₄₂O₂

Average Molecular Weight

338.576

Monoisotopic Molecular Weight

338.318480592

IUPAC Name

butyl (9Z)-octadec-9-enoate

Traditional Name

butyl oleate

CAS Registry Number

142-77-8

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCCC

InChI Identifier

InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-

InChI Key

WIBFFTLQMKKBLZ-SEYXRHQNSA-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:82946 )

Ontology

Not Available

Not Available

Not Available

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	1.4e-05 g/l	ALOGPS
LogP	8.78	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.78	ALOGPS
logP	8.25	ChemAxon
logS	-7.4	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	19	ChemAxon
Refractivity	106.04 m³·mol⁻¹	ChemAxon
Polarizability	45.37 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]+	191.589	31661259
DarkChem	[M-H]-	191.351	31661259
DeepCCS	[M+H]+	197.161	30932474
DeepCCS	[M-H]-	194.803	30932474
DeepCCS	[M-2H]-	228.65	30932474
DeepCCS	[M+Na]+	204.002	30932474
AllCCS	[M+H]+	198.1	32859911
AllCCS	[M+H-H2O]+	195.7	32859911
AllCCS	[M+NH4]+	200.4	32859911
AllCCS	[M+Na]+	201.0	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-butyl Oleate	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCCC	2841.7	Standard polar	33892256
N-butyl Oleate	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCCC	2333.9	Standard non polar	33892256
N-butyl Oleate	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCCC	2400.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - N-butyl Oleate EI-B (Non-derivatized)	splash10-0532-9510000000-dd143b124a3fc321e55d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-butyl Oleate CI-B (Non-derivatized)	splash10-000i-1019000000-895c7df9bb1bbb45c1bf	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-butyl Oleate EI-B (Non-derivatized)	splash10-0532-9510000000-dd143b124a3fc321e55d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-butyl Oleate CI-B (Non-derivatized)	splash10-000i-1019000000-895c7df9bb1bbb45c1bf	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-butyl Oleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-8590000000-c6e4613606e7a042f55b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-butyl Oleate 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 - N-butyl Oleate 10V, Positive-QTOF	splash10-000i-1149000000-f179ffe71f167da8dc29	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 20V, Positive-QTOF	splash10-0avr-8492000000-976673482dfae0dbe8a3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 40V, Positive-QTOF	splash10-0a4i-9540000000-7ecd11c9a759a9cdd091	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 10V, Negative-QTOF	splash10-01p9-1089000000-c89a782911ccc2029301	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 20V, Negative-QTOF	splash10-01qi-2091000000-e5e9fbed6c104fc134ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 40V, Negative-QTOF	splash10-08g3-9060000000-61a54c4d1cd6456b20a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 10V, Negative-QTOF	splash10-000i-0049000000-af9c7d8454fe61e7dc59	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 20V, Negative-QTOF	splash10-000i-1069000000-5bdf3fd3feebe7f9ac65	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 40V, Negative-QTOF	splash10-053r-4190000000-8b6f89fc0c69be4ba0fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 10V, Positive-QTOF	splash10-000i-4189000000-5579b5d5749167d4f37c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 20V, Positive-QTOF	splash10-0abi-9472000000-81a992fb2307bedbde19	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-butyl Oleate 40V, Positive-QTOF	splash10-0a4i-9100000000-c395c9b6672262d40616	2021-09-24	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5354342

PDB ID

Not Available

ChEBI ID

82946

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 N-butyl Oleate (HMDB0062659)

MOL for HMDB0062659 (N-butyl Oleate)

3D MOL for HMDB0062659 (N-butyl Oleate)

3D SDF for HMDB0062659 (N-butyl Oleate)

3D-SDF for HMDB0062659 (N-butyl Oleate)

PDB for HMDB0062659 (N-butyl Oleate)

3D PDB for HMDB0062659 (N-butyl Oleate)

SMILES for HMDB0062659 (N-butyl Oleate)

INCHI for HMDB0062659 (N-butyl Oleate)

Structure for HMDB0062659 (N-butyl Oleate)

3D Structure for HMDB0062659 (N-butyl Oleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra