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Showing metabocard for Butyl palmitate (HMDB0303179)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:00:06 UTC
Update Date2021-09-24 00:00:06 UTC
HMDB IDHMDB0303179
Secondary Accession NumbersNone
Metabolite Identification
Common NameButyl palmitate
DescriptionButyl palmitate, also known as N-butyl palmitic acid or hexadecanoic acid, butyl ester, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Butyl palmitate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl palmitate can be found in common grape, which makes butyl palmitate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303179 (Butyl palmitate)


  Mrv0541 02241220352D          

 22 21  0  0  0  0            999 V2000
    4.9983   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303179 (Butyl palmitate)

HMDB0303179
     RDKit          3D
Butyl palmitate
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.4125   -1.0226    2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2559   -1.8754    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -1.7921    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -0.3929   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050   -0.4791   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398    0.8764   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.8530   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.3534   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757    0.3894   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.1009   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.6505    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    2.0913    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    2.5866   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    2.1948    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.7867    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    0.7905    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    1.2974    1.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    0.2720   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430    0.2568    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519   -0.5501    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -2.0165    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918   -2.5479   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5189   -0.8806    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9597   -1.5627    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9756   -0.0336    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0076   -1.5626    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4560   -2.9426    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8510   -2.4159   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967   -2.1379    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    0.3261    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -0.0089   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.9200    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103   -1.1157   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    1.5794   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614    1.1974   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.2097   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    1.8663   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -0.6762   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    0.9877    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -0.3179   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    1.3826   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.1689   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -1.1567   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    0.1460    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    0.5811    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    2.6665    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    2.4797    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    2.3878   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    3.7427   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    2.5732    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    2.7887   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    0.0355    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.4174   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -0.1019   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    1.2962    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -0.1624    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8405   -0.5159    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157   -2.1436    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -2.5241    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420   -3.5752    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0284   -1.8602   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -2.5021   -0.9941 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 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
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END
Download

3D SDF for HMDB0303179 (Butyl palmitate)


  Mrv0541 02241220352D          

 22 21  0  0  0  0            999 V2000
    4.9983   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303179

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3

> <INCHI_KEY>
GLYJVQDYLFAUFC-UHFFFAOYSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
42.69762114435139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl hexadecanoate

> <ALOGPS_LOGP>
8.59

> <JCHEM_LOGP>
7.726375848333334

> <ALOGPS_LOGS>
-6.99

> <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>
95.72629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl palmitate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303179 (Butyl palmitate)

HMDB0303179
     RDKit          3D
Butyl palmitate
 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.4125   -1.0226    2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2559   -1.8754    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -1.7921    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -0.3929   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050   -0.4791   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398    0.8764   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.8530   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.3534   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757    0.3894   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.1009   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.6505    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    2.0913    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    2.5866   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    2.1948    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.7867    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    0.7905    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    1.2974    1.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    0.2720   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430    0.2568    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519   -0.5501    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -2.0165    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918   -2.5479   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5189   -0.8806    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9597   -1.5627    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9756   -0.0336    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0076   -1.5626    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4560   -2.9426    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8510   -2.4159   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967   -2.1379    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    0.3261    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -0.0089   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.9200    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103   -1.1157   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    1.5794   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614    1.1974   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.2097   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    1.8663   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -0.6762   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    0.9877    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -0.3179   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    1.3826   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.1689   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -1.1567   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    0.1460    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    0.5811    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    2.6665    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    2.4797    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    2.3878   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    3.7427   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    2.5732    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    2.7887   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    0.0355    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.4174   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -0.1019   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    1.2962    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -0.1624    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8405   -0.5159    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157   -2.1436    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -2.5241    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420   -3.5752    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0284   -1.8602   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -2.5021   -0.9941 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 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
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END
Download

PDB for HMDB0303179 (Butyl palmitate)

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  O   UNK     0       9.330  -0.768   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.330   0.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.999   1.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.665   0.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.331   1.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.999   0.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.665   1.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.331   0.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.331   0.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.665   1.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.999   0.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.331   1.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.665   0.768   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.999   1.538   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.333   0.768   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.664   1.538   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.664   1.538   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.999  -1.538   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.665  -0.768   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.331  -1.538   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.997  -0.768   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3   18                                                  
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                                                            
CONECT   18    2                                                            
CONECT   19    1   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END
Download

3D PDB for HMDB0303179 (Butyl palmitate)

COMPND    HMDB0303179
HETATM    1  C1  UNL     1      -8.413  -1.023   2.064  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.256  -1.875   0.848  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.882  -1.792   0.237  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.522  -0.393  -0.188  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.105  -0.479  -0.775  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.640   0.876  -1.235  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.258   0.853  -1.818  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.229   0.353  -0.822  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.876   0.389  -1.496  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.233  -0.101  -0.633  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.416   0.651   0.647  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.688   2.091   0.527  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.823   2.587  -0.251  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.179   2.195   0.120  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.630   0.787   0.018  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.079   0.791   0.460  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.327   1.297   1.570  1.00  0.00           O  
HETATM   18  O2  UNL     1       6.093   0.272  -0.304  1.00  0.00           O  
HETATM   19  C17 UNL     1       7.443   0.257   0.061  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.752  -0.550   1.291  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.379  -2.017   1.093  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.192  -2.548  -0.073  1.00  0.00           C  
HETATM   23  H1  UNL     1      -9.519  -0.881   2.232  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.960  -1.563   2.938  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.976  -0.034   1.939  1.00  0.00           H  
HETATM   26  H4  UNL     1      -9.008  -1.563   0.096  1.00  0.00           H  
HETATM   27  H5  UNL     1      -8.456  -2.943   1.083  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.851  -2.416  -0.685  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.097  -2.138   0.933  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.437   0.326   0.655  1.00  0.00           H  
HETATM   31  H9  UNL     1      -7.169  -0.009  -1.011  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.467  -0.920   0.001  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.210  -1.116  -1.695  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.660   1.579  -0.390  1.00  0.00           H  
HETATM   35  H13 UNL     1      -5.361   1.197  -2.029  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.241   0.210  -2.724  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.959   1.866  -2.137  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.411  -0.676  -0.488  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.263   0.988   0.097  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.960  -0.318  -2.363  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.664   1.383  -1.953  1.00  0.00           H  
HETATM   42  H20 UNL     1       1.146  -0.169  -1.241  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.039  -1.157  -0.340  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.085   0.146   1.339  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.608   0.581   1.192  1.00  0.00           H  
HETATM   46  H24 UNL     1      -0.232   2.666   0.174  1.00  0.00           H  
HETATM   47  H25 UNL     1       0.764   2.480   1.607  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.638   2.388  -1.363  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.815   3.743  -0.267  1.00  0.00           H  
HETATM   50  H28 UNL     1       3.418   2.573   1.157  1.00  0.00           H  
HETATM   51  H29 UNL     1       3.908   2.789  -0.540  1.00  0.00           H  
HETATM   52  H30 UNL     1       3.131   0.036   0.617  1.00  0.00           H  
HETATM   53  H31 UNL     1       3.608   0.417  -1.040  1.00  0.00           H  
HETATM   54  H32 UNL     1       8.064  -0.102  -0.801  1.00  0.00           H  
HETATM   55  H33 UNL     1       7.834   1.296   0.270  1.00  0.00           H  
HETATM   56  H34 UNL     1       7.193  -0.162   2.164  1.00  0.00           H  
HETATM   57  H35 UNL     1       8.841  -0.516   1.478  1.00  0.00           H  
HETATM   58  H36 UNL     1       6.316  -2.144   0.881  1.00  0.00           H  
HETATM   59  H37 UNL     1       7.619  -2.524   2.042  1.00  0.00           H  
HETATM   60  H38 UNL     1       8.542  -3.575   0.134  1.00  0.00           H  
HETATM   61  H39 UNL     1       9.028  -1.860  -0.247  1.00  0.00           H  
HETATM   62  H40 UNL     1       7.543  -2.502  -0.994  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   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   17   18
CONECT   18   19
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   60   61   62
END
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SMILES for HMDB0303179 (Butyl palmitate)

CCCCCCCCCCCCCCCC(=O)OCCCC
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INCHI for HMDB0303179 (Butyl palmitate)

InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Butyl palmitateChEBI
Hexadecanoic acid, butyl esterChEBI
N-Butyl hexadecanoateChEBI
N-Butyl palmitateChEBI
Palmitic acid, butyl esterChEBI
Butyl palmitic acidGenerator
Hexadecanoate, butyl esterGenerator
N-Butyl hexadecanoic acidGenerator
N-Butyl palmitic acidGenerator
Palmitate, butyl esterGenerator
Butyl hexadecanoic acidGenerator
Chemical FormulaC20H40O2
Average Molecular Weight312.5304
Monoisotopic Molecular Weight312.302830524
IUPAC Namebutyl hexadecanoate
Traditional Namebutyl palmitate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCCCC
InChI Identifier
InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3
InChI KeyGLYJVQDYLFAUFC-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.59ALOGPS
logP7.73ChemAxon
logS-7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity95.73 m³·mol⁻¹ChemAxon
Polarizability42.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+192.12832859911
AllCCS[M+H-H2O]+189.51232859911
AllCCS[M+Na]+195.23832859911
AllCCS[M+NH4]+194.54532859911
AllCCS[M-H]-187.45332859911
AllCCS[M+Na-2H]-189.01332859911
AllCCS[M+HCOO]-190.88232859911
DeepCCS[M+H]+181.40430932474
DeepCCS[M-H]-178.5530932474
DeepCCS[M-2H]-213.67230932474
DeepCCS[M+Na]+189.96130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 10V, Positive-QTOFsplash10-03di-1259000000-7f2aa2db98e14c081f642016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 20V, Positive-QTOFsplash10-08g0-9671000000-2abbfb8cac9630ea8f182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 40V, Positive-QTOFsplash10-0a4l-9520000000-a9bdadd5e9f988cf6e3d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 10V, Negative-QTOFsplash10-03dr-1089000000-8b6f46116517f36d3a1d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 20V, Negative-QTOFsplash10-0bti-2091000000-94b245ee4bfaef5522912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 40V, Negative-QTOFsplash10-0a4i-9060000000-9014f5215a130ab472962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 10V, Positive-QTOFsplash10-03di-4059000000-e78fa423126530eb389f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 20V, Positive-QTOFsplash10-0a4i-9231000000-656dbcf94007a1549ffb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 40V, Positive-QTOFsplash10-0a4l-9000000000-4a9b03f88c0e012542442021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 10V, Negative-QTOFsplash10-03di-0049000000-44f0718a42a2c65e98db2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 20V, Negative-QTOFsplash10-03dr-2189000000-96f9af13b828bf1417ed2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl palmitate 40V, Negative-QTOFsplash10-0ab9-9570000000-7a5999f06fda22ff83852021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008779
KNApSAcK IDNot Available
Chemspider ID7799
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID132549
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1413791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available