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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:05:18 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033372

Secondary Accession Numbers

HMDB33372

Metabolite Identification

Common Name

Stearoyllactic acid

Description

Stearoyllactic acid, also known as stearoyllactate, 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 small amount of articles have been published on Stearoyllactic acid.

Structure

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

HMDB0033372
     RDKit          3D
Stearoyllactic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
   -7.1882    1.8953   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098    0.9045   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    0.8177    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1110    0.3739    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304    0.3318    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.0122    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -1.2733    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.6799    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.6965   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.4494    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -1.6752    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -1.3190    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -0.3048    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.0238    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -1.1352    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -1.7872   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.9137   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027   -0.3327   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -0.5809    0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044    0.4943   -1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220    1.0730   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    2.5854   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    0.6673   -1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3811    1.0824   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -0.1477   -2.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288    2.9179   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705    1.9681   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    1.5466   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0534    1.2733   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919   -0.0554   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6668    1.7657    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1822    0.0449    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575   -0.6532   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384    1.0549   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -0.2926    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027    1.3757    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    0.1060    3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.8900    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -1.4145    2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -2.0781    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854   -1.9601   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -2.6612    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.2746   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.1288   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.2299   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    0.1275    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -2.5130    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.0650   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.8371    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -2.2351    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.6591   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6582    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    0.9059    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    0.3819    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -1.9006    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -0.8273    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -2.2235   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -2.6527    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -1.5191   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.0882   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482    0.7396    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    2.9028   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.0212   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.9694   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6119   -0.4074   -3.6366 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
 21 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
M  END


  Mrv0541 05061307052D          

 25 24  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033372

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h19H,3-18H2,1-2H3,(H,23,24)

> <INCHI_KEY>
QMGGUIASDZZMHS-UHFFFAOYSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.5399

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.685666673616836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(octadecanoyloxy)propanoic acid

> <ALOGPS_LOGP>
7.86

> <JCHEM_LOGP>
7.338361714333334

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9009040784881805

> <JCHEM_PKA_STRONGEST_BASIC>
-7.065102815412049

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
101.63319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(octadecanoyloxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033372
     RDKit          3D
Stearoyllactic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
   -7.1882    1.8953   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098    0.9045   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    0.8177    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1110    0.3739    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304    0.3318    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.0122    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -1.2733    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.6799    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.6965   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.4494    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -1.6752    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -1.3190    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -0.3048    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.0238    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -1.1352    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -1.7872   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.9137   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027   -0.3327   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -0.5809    0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044    0.4943   -1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220    1.0730   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    2.5854   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    0.6673   -1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3811    1.0824   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -0.1477   -2.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288    2.9179   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705    1.9681   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    1.5466   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0534    1.2733   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919   -0.0554   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6668    1.7657    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1822    0.0449    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575   -0.6532   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384    1.0549   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -0.2926    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027    1.3757    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    0.1060    3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.8900    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -1.4145    2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -2.0781    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854   -1.9601   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -2.6612    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.2746   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.1288   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.2299   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    0.1275    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -2.5130    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.0650   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.8371    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -2.2351    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.6591   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6582    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    0.9059    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    0.3819    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -1.9006    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -0.8273    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -2.2235   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -2.6527    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -1.5191   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.0882   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482    0.7396    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    2.9028   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.0212   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.9694   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6119   -0.4074   -3.6366 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
 21 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.153  12.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      38.485  12.979   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      43.820  11.439   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      42.486   9.129   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      39.819  10.669   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   19                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19    2   21   25                                                  
CONECT   20   18   22   25                                                  
CONECT   21   19   23   24                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0033372
HETATM    1  C1  UNL     1      -7.188   1.895  -2.202  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.010   0.905  -1.405  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.586   0.818   0.022  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.111   0.374   0.136  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.830   0.332   1.603  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.499   0.012   2.097  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.831  -1.273   1.854  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.514  -1.680   0.474  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.654  -0.697  -0.277  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.310  -0.449   0.377  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.465  -1.675   0.507  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.839  -1.319   1.181  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.613  -0.305   0.401  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.900   0.024   1.084  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.826  -1.135   1.269  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.232  -1.787  -0.012  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.943  -0.914  -0.985  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.203  -0.333  -0.531  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.651  -0.581   0.612  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.904   0.494  -1.366  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.122   1.073  -0.965  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.031   2.585  -0.966  1.00  0.00           C  
HETATM   23  C21 UNL     1       9.185   0.667  -1.922  1.00  0.00           C  
HETATM   24  O3  UNL     1      10.381   1.082  -1.748  1.00  0.00           O  
HETATM   25  O4  UNL     1       8.892  -0.148  -2.987  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.229   2.918  -1.777  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.671   1.968  -3.213  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.155   1.547  -2.381  1.00  0.00           H  
HETATM   29  H4  UNL     1      -9.053   1.273  -1.426  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.992  -0.055  -1.919  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.667   1.766   0.548  1.00  0.00           H  
HETATM   32  H7  UNL     1      -8.182   0.045   0.530  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.057  -0.653  -0.275  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.438   1.055  -0.380  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.626  -0.293   2.122  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.103   1.376   1.983  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.558   0.106   3.251  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.799   0.890   1.861  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.925  -1.415   2.522  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.531  -2.078   2.264  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.385  -1.960  -0.102  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.921  -2.661   0.554  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.150   0.275  -0.374  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.460  -1.129  -1.278  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.775   0.230  -0.354  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.378   0.128   1.308  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.969  -2.513   1.031  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.208  -2.065  -0.521  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.570  -0.837   2.160  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.417  -2.235   1.403  1.00  0.00           H  
HETATM   51  H26 UNL     1       1.771  -0.659  -0.642  1.00  0.00           H  
HETATM   52  H27 UNL     1       1.046   0.658   0.297  1.00  0.00           H  
HETATM   53  H28 UNL     1       3.403   0.906   0.619  1.00  0.00           H  
HETATM   54  H29 UNL     1       2.629   0.382   2.120  1.00  0.00           H  
HETATM   55  H30 UNL     1       3.320  -1.901   1.892  1.00  0.00           H  
HETATM   56  H31 UNL     1       4.719  -0.827   1.860  1.00  0.00           H  
HETATM   57  H32 UNL     1       3.340  -2.223  -0.501  1.00  0.00           H  
HETATM   58  H33 UNL     1       4.885  -2.653   0.251  1.00  0.00           H  
HETATM   59  H34 UNL     1       5.110  -1.519  -1.919  1.00  0.00           H  
HETATM   60  H35 UNL     1       4.259  -0.088  -1.323  1.00  0.00           H  
HETATM   61  H36 UNL     1       8.348   0.740   0.061  1.00  0.00           H  
HETATM   62  H37 UNL     1       6.978   2.903  -0.854  1.00  0.00           H  
HETATM   63  H38 UNL     1       8.475   3.021  -1.889  1.00  0.00           H  
HETATM   64  H39 UNL     1       8.627   2.969  -0.124  1.00  0.00           H  
HETATM   65  H40 UNL     1       9.612  -0.407  -3.637  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   23   61
CONECT   22   62   63   64
CONECT   23   24   24   25
CONECT   25   65
END

HMDB0033372
     RDKit          3D
Stearoyllactic acid
 65 64  0  0  0  0  0  0  0  0999 V2000
   -7.1882    1.8953   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098    0.9045   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    0.8177    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1110    0.3739    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304    0.3318    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.0122    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -1.2733    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.6799    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.6965   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -0.4494    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -1.6752    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -1.3190    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -0.3048    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.0238    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -1.1352    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -1.7872   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.9137   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027   -0.3327   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -0.5809    0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044    0.4943   -1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220    1.0730   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    2.5854   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    0.6673   -1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3811    1.0824   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -0.1477   -2.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288    2.9179   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705    1.9681   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    1.5466   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0534    1.2733   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919   -0.0554   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6668    1.7657    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1822    0.0449    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575   -0.6532   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384    1.0549   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -0.2926    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027    1.3757    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    0.1060    3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.8900    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -1.4145    2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -2.0781    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854   -1.9601   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -2.6612    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.2746   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.1288   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.2299   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    0.1275    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -2.5130    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.0650   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.8371    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -2.2351    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.6591   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6582    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    0.9059    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    0.3819    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -1.9006    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -0.8273    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -2.2235   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -2.6527    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -1.5191   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.0882   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482    0.7396    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    2.9028   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.0212   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.9694   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6119   -0.4074   -3.6366 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
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  1 26  1  0
  1 27  1  0
  1 28  1  0
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  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
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 25 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Stearoyllactate	Generator
1-Carboxyethyl stearate	HMDB

Chemical Formula

C₂₁H₄₀O₄

Average Molecular Weight

356.5399

Monoisotopic Molecular Weight

356.292659768

IUPAC Name

2-(octadecanoyloxy)propanoic acid

Traditional Name

2-(octadecanoyloxy)propanoic acid

CAS Registry Number

4253-64-9

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(C)C(O)=O

InChI Identifier

InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h19H,3-18H2,1-2H3,(H,23,24)

InChI Key

QMGGUIASDZZMHS-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
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033372)
Cell membrane (HMDB: HMDB0033372)

Biofluid or Excreta

Urine (HMDB: HMDB0033372)

Cellular substructure

Extracellular (HMDB: HMDB0033372)
Membrane (HMDB: HMDB0033372)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033372)

Source

Endogenous

Endogenous (HMDB: HMDB0033372)

Animal

Animal (HMDB: HMDB0033372)

Exogenous

Food

Food (HMDB: HMDB0033372)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033372)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033372)

Cellular process

Cell signaling (HMDB: HMDB0033372)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033372)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033372)

Nutrient

Nutrient (HMDB: HMDB0033372)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033372)

Emulsifier (HMDB: HMDB0033372)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.5e-05 g/L	ALOGPS
logP	7.86	ALOGPS
logP	7.34	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	101.63 m³·mol⁻¹	ChemAxon
Polarizability	45.69 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]+	193.539	31661259
DarkChem	[M-H]-	193.377	31661259
DeepCCS	[M+H]+	190.52	30932474
DeepCCS	[M-H]-	187.707	30932474
DeepCCS	[M-2H]-	221.686	30932474
DeepCCS	[M+Na]+	198.267	30932474
AllCCS	[M+H]+	202.1	32859911
AllCCS	[M+H-H2O]+	199.7	32859911
AllCCS	[M+NH4]+	204.3	32859911
AllCCS	[M+Na]+	204.9	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	198.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stearoyllactic acid	CCCCCCCCCCCCCCCCCC(=O)OC(C)C(O)=O	3861.5	Standard polar	33892256
Stearoyllactic acid	CCCCCCCCCCCCCCCCCC(=O)OC(C)C(O)=O	2426.9	Standard non polar	33892256
Stearoyllactic acid	CCCCCCCCCCCCCCCCCC(=O)OC(C)C(O)=O	2590.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stearoyllactic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O[Si](C)(C)C	2585.2	Semi standard non polar	33892256
Stearoyllactic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O[Si](C)(C)C(C)(C)C	2831.2	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 - Stearoyllactic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bc-7390000000-99b5467e169f3c01e579	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stearoyllactic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00ks-9550000000-086d770311980976bf19	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stearoyllactic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stearoyllactic acid 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 - Stearoyllactic acid 10V, Positive-QTOF	splash10-0ap0-7069000000-0de22fcfac8f95554dcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 20V, Positive-QTOF	splash10-00to-9162000000-61f34001bacdfbd28476	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 40V, Positive-QTOF	splash10-0096-9260000000-4372e662a679d22e8623	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 10V, Negative-QTOF	splash10-0ac0-9067000000-be6f3dfe490fca4bba79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 20V, Negative-QTOF	splash10-0079-9043000000-a201d283448623fd7be4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 40V, Negative-QTOF	splash10-00du-9040000000-b79d115ae642b7d22e75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 10V, Positive-QTOF	splash10-0670-2189000000-9181545a68cdbbf6e885	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 20V, Positive-QTOF	splash10-014r-6692000000-1b2b4eea44ee334bcaa6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-a097e1ce40aa25ea8be7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 10V, Negative-QTOF	splash10-052r-9026000000-d76a247c9ea96ba53d86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 20V, Negative-QTOF	splash10-000l-9012000000-8e3c067b1fb801615d07	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoyllactic acid 40V, Negative-QTOF	splash10-0006-9030000000-97637388d7f67a9bf994	2021-09-24	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

FDB011402

KNApSAcK ID

Not Available

Chemspider ID

78181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86677

PDB ID

Not Available

ChEBI ID

Not Available

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 ]
(). 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 Stearoyllactic acid (HMDB0033372)

MOL for HMDB0033372 (Stearoyllactic acid)

3D MOL for HMDB0033372 (Stearoyllactic acid)

3D SDF for HMDB0033372 (Stearoyllactic acid)

3D-SDF for HMDB0033372 (Stearoyllactic acid)

PDB for HMDB0033372 (Stearoyllactic acid)

3D PDB for HMDB0033372 (Stearoyllactic acid)

SMILES for HMDB0033372 (Stearoyllactic acid)

INCHI for HMDB0033372 (Stearoyllactic acid)

Structure for HMDB0033372 (Stearoyllactic acid)

3D Structure for HMDB0033372 (Stearoyllactic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra