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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:28 UTC

Update Date

2022-03-07 02:52:16 UTC

HMDB ID

HMDB0029764

Secondary Accession Numbers

HMDB29764

Metabolite Identification

Common Name

Propylene glycol stearate

Description

Propylene glycol stearate 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 Propylene glycol stearate.

Structure

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

HMDB0029764
     RDKit          3D
Propylene glycol stearate
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.0692    0.6983    2.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9304    0.4875    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.1035    2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    0.8452    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.3250    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -0.9894   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.5143   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -0.5644   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -1.0179   -2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -1.2083   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.6424   -2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.6268   -3.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    0.6679   -3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.7226   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.0110   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.2885   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.5542    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.2275    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -0.8032    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592    0.6653    1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    1.0545    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080    0.0151    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8942   -0.4937    4.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4461   -1.0189    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    1.7653    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    0.0895    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    0.4675    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2210   -0.2123    3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    1.4362    3.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -1.0647    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -0.2758    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033    1.0601    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    1.8347    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.1159    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    1.1042   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -1.7207    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377   -0.9060   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.6730   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -2.4743   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   -0.3735   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.4251   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.1979   -3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.9629   -3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -1.9950   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.2267   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -2.5815   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.8745   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -0.4771   -4.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -1.0683   -4.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    1.3470   -4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    1.2208   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    0.5943   -3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    1.8412   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -1.0979   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    0.3925   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    0.2181   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    1.3494    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.3198    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -1.6288    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732    1.7989    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    1.6457    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2046    0.5420    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -0.2161    4.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -0.0622    4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8840   -1.6015    4.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0324   -0.6556    1.1280 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
 22 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
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 21 60  1  0
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 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
M  END


  Mrv0541 02241216482D          

 24 23  0  0  0  0            999 V2000
   -5.6615    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 17 18  1  0  0  0  0
 18 19  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029764

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3

> <INCHI_KEY>
FKOKUHFZNIUSLW-UHFFFAOYSA-N

> <FORMULA>
C21H42O3

> <MOLECULAR_WEIGHT>
342.5564

> <EXACT_MASS>
342.31339521

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.72788151678981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropyl octadecanoate

> <ALOGPS_LOGP>
8.01

> <JCHEM_LOGP>
7.018087176333334

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.828977913973073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8736050604281758

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.76579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylene glycol monostearate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029764
     RDKit          3D
Propylene glycol stearate
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.0692    0.6983    2.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9304    0.4875    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.1035    2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    0.8452    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.3250    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -0.9894   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.5143   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -0.5644   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -1.0179   -2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -1.2083   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.6424   -2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.6268   -3.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    0.6679   -3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.7226   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.0110   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.2885   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.5542    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.2275    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -0.8032    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592    0.6653    1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    1.0545    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080    0.0151    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8942   -0.4937    4.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4461   -1.0189    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    1.7653    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    0.0895    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    0.4675    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2210   -0.2123    3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    1.4362    3.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -1.0647    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -0.2758    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033    1.0601    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    1.8347    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.1159    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    1.1042   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -1.7207    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377   -0.9060   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.6730   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -2.4743   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   -0.3735   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.4251   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.1979   -3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.9629   -3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -1.9950   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.2267   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -2.5815   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.8745   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -0.4771   -4.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -1.0683   -4.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    1.3470   -4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    1.2208   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    0.5943   -3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    1.8412   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -1.0979   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    0.3925   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    0.2181   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    1.3494    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.3198    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -1.6288    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732    1.7989    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    1.6457    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2046    0.5420    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -0.2161    4.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -0.0622    4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8840   -1.6015    4.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0324   -0.6556    1.1280 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
 22 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
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.568   2.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.171   1.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.171   0.280   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.915  -0.419   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.657  -1.117   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.657  -2.653   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -7.915   2.653   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.262  -1.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.173  -0.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.084  -1.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.995  -0.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.906  -1.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.136   0.218   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.634  -1.117   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.723  -0.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.812  -1.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.901  -0.028   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.990  -1.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.079  -0.028   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.849  -1.364   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.938  -0.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.709  -1.610   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.479  -0.275   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.568  -1.364   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    2                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0029764
HETATM    1  C1  UNL     1       8.069   0.698   2.178  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.930   0.488   3.131  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.753  -0.103   2.348  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.350   0.845   1.269  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.188   0.325   0.498  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.445  -0.989  -0.183  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.269  -1.514  -0.970  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.891  -0.564  -2.050  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.727  -1.018  -2.902  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.493  -1.208  -2.023  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.687  -1.642  -2.886  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.050  -0.627  -3.893  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.581   0.668  -3.403  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.912   0.723  -2.789  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.302  -0.011  -1.582  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.564   0.288  -0.333  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.069  -0.554   0.850  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.500  -0.228   1.057  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.352  -0.803   0.343  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.959   0.665   1.980  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.250   1.054   2.268  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.208   0.015   2.729  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.894  -0.494   4.124  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.446  -1.019   1.845  1.00  0.00           O  
HETATM   25  H1  UNL     1       8.035   1.765   1.846  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.893   0.089   1.276  1.00  0.00           H  
HETATM   27  H3  UNL     1       9.027   0.467   2.689  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.221  -0.212   3.952  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.598   1.436   3.571  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.094  -1.065   1.891  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.949  -0.276   3.073  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.203   1.060   0.582  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.047   1.835   1.700  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.363   0.116   1.245  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.763   1.104  -0.179  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.739  -1.721   0.609  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.338  -0.906  -0.842  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.451  -1.673  -0.228  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.586  -2.474  -1.439  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.771  -0.374  -2.688  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.610   0.425  -1.601  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.490  -0.198  -3.605  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.998  -1.963  -3.402  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.643  -1.995  -1.269  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.298  -0.227  -1.595  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.341  -2.581  -3.413  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.503  -1.875  -2.202  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.233  -0.477  -4.669  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.882  -1.068  -4.541  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.629   1.347  -4.327  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.820   1.221  -2.771  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.690   0.594  -3.621  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.073   1.841  -2.530  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.565  -1.098  -1.729  1.00  0.00           H  
HETATM   55  H31 UNL     1      -4.383   0.393  -1.353  1.00  0.00           H  
HETATM   56  H32 UNL     1      -1.489   0.218  -0.333  1.00  0.00           H  
HETATM   57  H33 UNL     1      -2.795   1.349   0.009  1.00  0.00           H  
HETATM   58  H34 UNL     1      -2.438  -0.320   1.720  1.00  0.00           H  
HETATM   59  H35 UNL     1      -2.974  -1.629   0.619  1.00  0.00           H  
HETATM   60  H36 UNL     1      -6.173   1.799   3.120  1.00  0.00           H  
HETATM   61  H37 UNL     1      -6.741   1.646   1.462  1.00  0.00           H  
HETATM   62  H38 UNL     1      -8.205   0.542   2.834  1.00  0.00           H  
HETATM   63  H39 UNL     1      -7.660  -0.216   4.873  1.00  0.00           H  
HETATM   64  H40 UNL     1      -5.947  -0.062   4.470  1.00  0.00           H  
HETATM   65  H41 UNL     1      -6.884  -1.602   4.064  1.00  0.00           H  
HETATM   66  H42 UNL     1      -8.032  -0.656   1.128  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   24   62
CONECT   23   63   64   65
CONECT   24   66
END

HMDB0029764
     RDKit          3D
Propylene glycol stearate
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.0692    0.6983    2.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9304    0.4875    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.1035    2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    0.8452    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.3250    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -0.9894   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.5143   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -0.5644   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -1.0179   -2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -1.2083   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.6424   -2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.6268   -3.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    0.6679   -3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.7226   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.0110   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.2885   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.5542    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.2275    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -0.8032    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592    0.6653    1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    1.0545    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080    0.0151    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8942   -0.4937    4.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4461   -1.0189    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    1.7653    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    0.0895    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    0.4675    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2210   -0.2123    3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    1.4362    3.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -1.0647    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -0.2758    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033    1.0601    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    1.8347    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.1159    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    1.1042   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -1.7207    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377   -0.9060   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.6730   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -2.4743   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   -0.3735   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.4251   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.1979   -3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.9629   -3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -1.9950   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.2267   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -2.5815   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.8745   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -0.4771   -4.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -1.0683   -4.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    1.3470   -4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    1.2208   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    0.5943   -3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    1.8412   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -1.0979   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    0.3925   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    0.2181   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    1.3494    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.3198    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -1.6288    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732    1.7989    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    1.6457    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2046    0.5420    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603   -0.2161    4.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -0.0622    4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8840   -1.6015    4.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0324   -0.6556    1.1280 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
 22 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
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propylene glycol stearic acid	Generator
1, 2-Propylene glycol monostearate	HMDB
1,2-Propanediol monooctadecanoate	HMDB
1,2-Propanediol monostearate	HMDB
1,2-Propylene glycol monostearate	HMDB
2-Hydroxypropyl stearate	HMDB
Atlas g 924	HMDB
Cerasynt pa	HMDB
Cerasynt PN	HMDB
Crill 26	HMDB
Dragil-P	HMDB
Emcol PS-50 RHP	HMDB
Emerest 2381	HMDB
FEMA 2942	HMDB
Glyceryl hydroxystearate	HMDB
Monosteol	HMDB
Monosteol TG	HMDB
NOCA	HMDB
Nonex 32	HMDB
Octadecanoic acid, 2-hydroxypropyl ester	HMDB
Octadecanoic acid, monoester with 1,2-propanediol	HMDB
Pegosperse PS	HMDB
Propylene glycol 1-monostearate	HMDB
Propylene glycol monooctadecanoate	HMDB
Propylene glycol monostearate	HMDB
Propylene glycol octadecanoate	HMDB
Propylene glycol stearic acid ester	HMDB
Propylene glycol, monostearate	HMDB
Propyleneglycol stearate	HMDB
Prostearin	HMDB
Stearic acid, monoester with 1,2-propanediol	HMDB
Stearic acid, monoester with propane-1,2-diol	HMDB
Tegin P	HMDB

Chemical Formula

C₂₁H₄₂O₃

Average Molecular Weight

342.5564

Monoisotopic Molecular Weight

342.31339521

IUPAC Name

2-hydroxypropyl octadecanoate

Traditional Name

propylene glycol monostearate

CAS Registry Number

1323-39-3

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(C)O

InChI Identifier

InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3

InChI Key

FKOKUHFZNIUSLW-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
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029764)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029764)

Source

Endogenous

Endogenous (HMDB: HMDB0029764)

Animal

Animal (HMDB: HMDB0029764)

Exogenous

Food

Food (HMDB: HMDB0029764)

Exogenous (HMDB: HMDB0029764)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029764)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029764)

Lipid metabolism pathway (HMDB: HMDB0029764)

Cellular process

Cell signaling (HMDB: HMDB0029764)

Biochemical process

Lipid transport (HMDB: HMDB0029764)

Role

Biological role

Energy source (HMDB: HMDB0029764)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029764)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	50 °C	Not Available
Boiling Point	447.72 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0062 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.982 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	8.01	ALOGPS
logP	7.02	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	101.77 m³·mol⁻¹	ChemAxon
Polarizability	45.73 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]+	190.645	31661259
DarkChem	[M-H]-	190.374	31661259
DeepCCS	[M+H]+	190.867	30932474
DeepCCS	[M-H]-	188.317	30932474
DeepCCS	[M-2H]-	222.166	30932474
DeepCCS	[M+Na]+	198.456	30932474
AllCCS	[M+H]+	200.0	32859911
AllCCS	[M+H-H2O]+	197.5	32859911
AllCCS	[M+NH4]+	202.3	32859911
AllCCS	[M+Na]+	202.9	32859911
AllCCS	[M-H]-	193.1	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.3 minutes	32390414
Predicted by Siyang on May 30, 2022	24.9293 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	41.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3513.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	662.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	269.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	301.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	623.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1061.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1062.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2295.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	675.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2048.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	856.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	534.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	725.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	602.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propylene glycol stearate	CCCCCCCCCCCCCCCCCC(=O)OCC(C)O	2905.8	Standard polar	33892256
Propylene glycol stearate	CCCCCCCCCCCCCCCCCC(=O)OCC(C)O	2395.9	Standard non polar	33892256
Propylene glycol stearate	CCCCCCCCCCCCCCCCCC(=O)OCC(C)O	2485.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propylene glycol stearate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(C)O[Si](C)(C)C	2523.5	Semi standard non polar	33892256
Propylene glycol stearate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(C)O[Si](C)(C)C(C)(C)C	2803.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propylene glycol stearate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052e-9470000000-81df6016fdbdba85904d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylene glycol stearate GC-MS (1 TMS) - 70eV, Positive	splash10-014r-9860000000-96e47d44006316965621	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylene glycol stearate 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 - Propylene glycol stearate 10V, Positive-QTOF	splash10-052f-6059000000-d7c88614bcb428c192ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 20V, Positive-QTOF	splash10-0a4i-9241000000-f35d191eb3f41497f388	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 40V, Positive-QTOF	splash10-054o-9450000000-19b80ba2ce030b35bad6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 10V, Negative-QTOF	splash10-00l6-1095000000-743060da933f9530b555	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 20V, Negative-QTOF	splash10-00lr-2090000000-d4ed90d27304bdfb0c8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 40V, Negative-QTOF	splash10-0ap0-9080000000-7f6fb7f3e6c43f228085	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 10V, Negative-QTOF	splash10-05mo-4069000000-02d924090717ca4ace94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 20V, Negative-QTOF	splash10-067l-7094000000-c0287fdcc6ec79b8010e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 40V, Negative-QTOF	splash10-0089-9480000000-44285434e72e9306af51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 10V, Positive-QTOF	splash10-0006-4039000000-e9b3a35f16dececf008d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 20V, Positive-QTOF	splash10-0aou-9252000000-8156aa54e9df89013188	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol stearate 40V, Positive-QTOF	splash10-0a4l-9000000000-7d125573c8b936f2d300	2021-09-22	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

FDB000971

KNApSAcK ID

Not Available

Chemspider ID

14186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14878

PDB ID

Not Available

ChEBI ID

1075550

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1034081

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 Propylene glycol stearate (HMDB0029764)

MOL for HMDB0029764 (Propylene glycol stearate)

3D MOL for HMDB0029764 (Propylene glycol stearate)

3D SDF for HMDB0029764 (Propylene glycol stearate)

3D-SDF for HMDB0029764 (Propylene glycol stearate)

PDB for HMDB0029764 (Propylene glycol stearate)

3D PDB for HMDB0029764 (Propylene glycol stearate)

SMILES for HMDB0029764 (Propylene glycol stearate)

INCHI for HMDB0029764 (Propylene glycol stearate)

Structure for HMDB0029764 (Propylene glycol stearate)

3D Structure for HMDB0029764 (Propylene glycol stearate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra