Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:02 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032298

Secondary Accession Numbers

HMDB32298

Metabolite Identification

Common Name

Glyceryl lactooleate

Description

Glyceryl lactooleate 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 Glyceryl lactooleate.

Structure

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

  Mrv0541 05061306272D          

 30 29  0  0  0  0            999 V2000
   -0.4638    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    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  2  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
 21  2  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28 24  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
M  END

HMDB0032298
     RDKit          3D
Glyceryl lactooleate
 74 73  0  0  0  0  0  0  0  0999 V2000
  -11.0501    1.0745   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1293    1.8615   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6772    1.6853   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2275    0.2617   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184    0.2644   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -1.1188   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -1.4501    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -0.8817   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    0.5475   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    1.0348    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.2919    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.6802   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.0087    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -1.4867    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -2.1276    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.7762    2.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -2.4262    2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -1.9984    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746   -2.5384    2.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -1.0136    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405   -0.6315    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.9358   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -2.3176   -1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497    0.8057    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127    1.4321    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367    1.6748   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839    1.0841   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254    3.1731   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716    3.8957   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.6800   -2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4763    0.6397    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5411    0.2448   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8639    1.6705    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3626    2.9491   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3126    1.5468   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5248    2.1308    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865    2.2969   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7933   -0.4076   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2214   -0.0714   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    0.7635    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049    0.9654   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966   -1.7264    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4385   -1.6034   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204   -2.5877    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -1.2720    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.5111   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -1.1462   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    1.2336   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    2.1365    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -0.7853    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    0.6168    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    1.7712   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    0.3457   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.4157    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792    0.3077   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.7443   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -1.9263    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -1.8129    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -3.2457    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.6569    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.0630    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -3.5392    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -2.1737    3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -1.2734    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255   -0.8860   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -0.3828   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -2.8598   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    0.8953    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839    1.3624    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    1.3604   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0623    0.8843   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    1.8202   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3293    0.1680   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328    4.4133   -2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 30 74  1  0
M  END

  Mrv0541 05061306272D          

 30 29  0  0  0  0            999 V2000
   -0.4638    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    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  2  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
 21  2  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28 24  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032298

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-

> <INCHI_KEY>
KOLAFJFESDNVMY-KHPPLWFESA-N

> <FORMULA>
C24H44O6

> <MOLECULAR_WEIGHT>
428.6026

> <EXACT_MASS>
428.31378914

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.80052215715358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.299129607333333

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.578923359564634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6188640717719527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9830064315471567

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
119.75579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032298
     RDKit          3D
Glyceryl lactooleate
 74 73  0  0  0  0  0  0  0  0999 V2000
  -11.0501    1.0745   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1293    1.8615   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6772    1.6853   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2275    0.2617   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184    0.2644   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -1.1188   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -1.4501    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -0.8817   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    0.5475   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    1.0348    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.2919    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.6802   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.0087    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -1.4867    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -2.1276    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.7762    2.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -2.4262    2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -1.9984    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746   -2.5384    2.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -1.0136    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405   -0.6315    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.9358   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -2.3176   -1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497    0.8057    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127    1.4321    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367    1.6748   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839    1.0841   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254    3.1731   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716    3.8957   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.6800   -2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4763    0.6397    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5411    0.2448   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8639    1.6705    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3626    2.9491   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3126    1.5468   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5248    2.1308    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865    2.2969   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7933   -0.4076   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2214   -0.0714   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    0.7635    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049    0.9654   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966   -1.7264    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4385   -1.6034   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204   -2.5877    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -1.2720    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.5111   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -1.1462   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    1.2336   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    2.1365    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -0.7853    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    0.6168    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    1.7712   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    0.3457   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.4157    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792    0.3077   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.7443   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -1.9263    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -1.8129    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -3.2457    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.6569    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.0630    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -3.5392    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -2.1737    3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -1.2734    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255   -0.8860   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -0.3828   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -2.8598   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    0.8953    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839    1.3624    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    1.3604   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0623    0.8843   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    1.8202   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3293    0.1680   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328    4.4133   -2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 30 74  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      -0.866   6.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.141  -1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.468   5.239   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.468   3.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.802   2.929   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.802   1.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.135   0.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.135  -0.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.469  -1.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.469  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.139  -5.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.141  -3.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.474  -4.001   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.806  -6.311   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      25.808  -3.231   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      24.474  -5.541   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      21.807  -4.001   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   21                                                            
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   23                                                       
CONECT   19   22   25                                                       
CONECT   20   22   29                                                       
CONECT   21    2   24   29                                                  
CONECT   22   19   20   30                                                  
CONECT   23   18   26   30                                                  
CONECT   24   21   27   28                                                  
CONECT   25   19                                                            
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   24                                                            
CONECT   29   20   21                                                       
CONECT   30   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0032298
HETATM    1  C1  UNL     1     -11.050   1.075  -0.088  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.129   1.861  -0.995  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.677   1.685  -0.627  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.228   0.262  -0.707  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.718   0.264  -0.297  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.201  -1.119  -0.353  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.840  -1.450   0.041  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.647  -0.882  -0.640  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.433   0.548  -0.562  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.344   1.035   0.013  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.245   0.292   0.627  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.014   0.680  -0.162  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.253  -0.009   0.375  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.164  -1.487   0.306  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.434  -2.128   0.810  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.699  -1.776   2.229  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.936  -2.426   2.783  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.141  -1.998   2.045  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.275  -2.538   2.276  1.00  0.00           O  
HETATM   20  O2  UNL     1       5.123  -1.014   1.084  1.00  0.00           O  
HETATM   21  C19 UNL     1       6.340  -0.631   0.390  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.070  -0.936  -1.045  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.717  -2.318  -1.081  1.00  0.00           O  
HETATM   24  C21 UNL     1       6.550   0.806   0.729  1.00  0.00           C  
HETATM   25  O4  UNL     1       7.613   1.432   0.217  1.00  0.00           O  
HETATM   26  C22 UNL     1       7.737   1.675  -1.111  1.00  0.00           C  
HETATM   27  C23 UNL     1       9.084   1.084  -1.549  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.825   3.173  -1.336  1.00  0.00           C  
HETATM   29  O5  UNL     1       7.772   3.896  -0.315  1.00  0.00           O  
HETATM   30  O6  UNL     1       7.959   3.680  -2.625  1.00  0.00           O  
HETATM   31  H1  UNL     1     -10.476   0.640   0.729  1.00  0.00           H  
HETATM   32  H2  UNL     1     -11.541   0.245  -0.665  1.00  0.00           H  
HETATM   33  H3  UNL     1     -11.864   1.671   0.336  1.00  0.00           H  
HETATM   34  H4  UNL     1     -10.363   2.949  -0.969  1.00  0.00           H  
HETATM   35  H5  UNL     1     -10.313   1.547  -2.059  1.00  0.00           H  
HETATM   36  H6  UNL     1      -8.525   2.131   0.371  1.00  0.00           H  
HETATM   37  H7  UNL     1      -8.086   2.297  -1.333  1.00  0.00           H  
HETATM   38  H8  UNL     1      -8.793  -0.408  -0.035  1.00  0.00           H  
HETATM   39  H9  UNL     1      -8.221  -0.071  -1.765  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.677   0.764   0.663  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.305   0.965  -1.076  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.897  -1.726   0.332  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.439  -1.603  -1.355  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.720  -2.588   0.017  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.738  -1.272   1.183  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.781  -1.511  -0.322  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.710  -1.146  -1.766  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.170   1.234  -1.003  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.264   2.137   0.027  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.289  -0.785   0.619  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.045   0.617   1.683  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.128   1.771  -0.059  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.185   0.346  -1.204  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.480   0.416   1.377  1.00  0.00           H  
HETATM   55  H25 UNL     1       2.079   0.308  -0.311  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.010  -1.744  -0.785  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.307  -1.926   0.871  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.240  -1.813   0.108  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.394  -3.246   0.684  1.00  0.00           H  
HETATM   60  H30 UNL     1       2.771  -0.657   2.319  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.865  -2.063   2.911  1.00  0.00           H  
HETATM   62  H32 UNL     1       3.805  -3.539   2.677  1.00  0.00           H  
HETATM   63  H33 UNL     1       4.106  -2.174   3.850  1.00  0.00           H  
HETATM   64  H34 UNL     1       7.139  -1.273   0.815  1.00  0.00           H  
HETATM   65  H35 UNL     1       7.026  -0.886  -1.655  1.00  0.00           H  
HETATM   66  H36 UNL     1       5.282  -0.383  -1.528  1.00  0.00           H  
HETATM   67  H37 UNL     1       6.543  -2.860  -0.920  1.00  0.00           H  
HETATM   68  H38 UNL     1       6.624   0.895   1.865  1.00  0.00           H  
HETATM   69  H39 UNL     1       5.584   1.362   0.514  1.00  0.00           H  
HETATM   70  H40 UNL     1       6.906   1.360  -1.760  1.00  0.00           H  
HETATM   71  H41 UNL     1       9.062   0.884  -2.642  1.00  0.00           H  
HETATM   72  H42 UNL     1       9.894   1.820  -1.377  1.00  0.00           H  
HETATM   73  H43 UNL     1       9.329   0.168  -0.992  1.00  0.00           H  
HETATM   74  H44 UNL     1       8.633   4.413  -2.861  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   10   48
CONECT   10   11   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   24   64
CONECT   22   23   65   66
CONECT   23   67
CONECT   24   25   68   69
CONECT   25   26
CONECT   26   27   28   70
CONECT   27   71   72   73
CONECT   28   29   29   30
CONECT   30   74
END

HMDB0032298
     RDKit          3D
Glyceryl lactooleate
 74 73  0  0  0  0  0  0  0  0999 V2000
  -11.0501    1.0745   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1293    1.8615   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6772    1.6853   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2275    0.2617   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184    0.2644   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -1.1188   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -1.4501    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -0.8817   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    0.5475   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    1.0348    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.2919    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.6802   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.0087    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -1.4867    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -2.1276    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.7762    2.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -2.4262    2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -1.9984    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746   -2.5384    2.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -1.0136    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405   -0.6315    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.9358   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -2.3176   -1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497    0.8057    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127    1.4321    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367    1.6748   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839    1.0841   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254    3.1731   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716    3.8957   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.6800   -2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4763    0.6397    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5411    0.2448   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8639    1.6705    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3626    2.9491   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3126    1.5468   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5248    2.1308    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865    2.2969   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7933   -0.4076   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2214   -0.0714   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    0.7635    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049    0.9654   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966   -1.7264    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4385   -1.6034   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204   -2.5877    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -1.2720    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.5111   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -1.1462   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    1.2336   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    2.1365    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -0.7853    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    0.6168    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    1.7712   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    0.3457   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.4157    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792    0.3077   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.7443   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -1.9263    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -1.8129    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -3.2457    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.6569    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.0630    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -3.5392    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -2.1737    3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -1.2734    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255   -0.8860   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -0.3828   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -2.8598   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    0.8953    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839    1.3624    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    1.3604   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0623    0.8843   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    1.8202   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3293    0.1680   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328    4.4133   -2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glyceryl lactooleic acid	Generator
Glycerol lactate mono- and dioleate	HMDB
Glycerol lactooleate	HMDB
Oleic acid, ester with lactic acid, monoester with glycerol	HMDB

Chemical Formula

C₂₄H₄₄O₆

Average Molecular Weight

428.6026

Monoisotopic Molecular Weight

428.31378914

IUPAC Name

2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid

Traditional Name

2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid

CAS Registry Number

30283-16-0

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O

InChI Identifier

InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-

InChI Key

KOLAFJFESDNVMY-KHPPLWFESA-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
Glycerol ether
Glycerolipid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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: HMDB0032298)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032298)

Source

Endogenous

Endogenous (HMDB: HMDB0032298)

Animal

Animal (HMDB: HMDB0032298)

Exogenous

Food

Food (HMDB: HMDB0032298)

Exogenous (HMDB: HMDB0032298)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032298)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032298)

Lipid metabolism pathway (HMDB: HMDB0032298)

Cellular process

Cell signaling (HMDB: HMDB0032298)

Biochemical process

Lipid transport (HMDB: HMDB0032298)

Role

Biological role

Energy source (HMDB: HMDB0032298)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032298)

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	0.00092 g/L	ALOGPS
logP	6.45	ALOGPS
logP	6.3	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	119.76 m³·mol⁻¹	ChemAxon
Polarizability	51.8 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]+	211.064	31661259
DarkChem	[M-H]-	210.471	31661259
DeepCCS	[M+H]+	218.839	30932474
DeepCCS	[M-H]-	216.288	30932474
DeepCCS	[M-2H]-	249.491	30932474
DeepCCS	[M+Na]+	225.182	30932474
AllCCS	[M+H]+	215.2	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	217.0	32859911
AllCCS	[M+Na]+	217.5	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	209.9	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceryl lactooleate	CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O	4016.5	Standard polar	33892256
Glyceryl lactooleate	CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O	2872.5	Standard non polar	33892256
Glyceryl lactooleate	CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O	3006.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyceryl lactooleate,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)C(=O)O)CO[Si](C)(C)C	3064.5	Semi standard non polar	33892256
Glyceryl lactooleate,1TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(C)C(=O)O[Si](C)(C)C	3045.2	Semi standard non polar	33892256
Glyceryl lactooleate,2TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)C(=O)O[Si](C)(C)C)CO[Si](C)(C)C	3046.0	Semi standard non polar	33892256
Glyceryl lactooleate,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)C(=O)O)CO[Si](C)(C)C(C)(C)C	3303.4	Semi standard non polar	33892256
Glyceryl lactooleate,1TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(C)C(=O)O[Si](C)(C)C(C)(C)C	3273.9	Semi standard non polar	33892256
Glyceryl lactooleate,2TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)C(=O)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3513.2	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 - Glyceryl lactooleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6952000000-f5702cb5709957af590b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceryl lactooleate GC-MS (2 TMS) - 70eV, Positive	splash10-0pki-4941130000-f3d7f3cb126f41944791	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceryl lactooleate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceryl lactooleate 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 - Glyceryl lactooleate 10V, Positive-QTOF	splash10-02dj-4872900000-721d771930c28179f87d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 20V, Positive-QTOF	splash10-01dj-8892200000-4ffc66bc73f128cb01fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 40V, Positive-QTOF	splash10-00dl-9130000000-ba0f3154d3a8db2ea62d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 10V, Negative-QTOF	splash10-01ua-9881800000-67938eb46a0aa31d3a63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 20V, Negative-QTOF	splash10-000i-9320100000-106c9fd8bc45baf0165c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 40V, Negative-QTOF	splash10-0079-9020000000-d354cba85b98e0636e72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 10V, Positive-QTOF	splash10-01p9-0129600000-6185c1e9803b17d90d40	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 20V, Positive-QTOF	splash10-00kr-5897100000-c4a6ce93bec8e8ee7f00	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 40V, Positive-QTOF	splash10-0592-9200000000-bfa783499ba95fa49b11	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 10V, Negative-QTOF	splash10-002r-9033400000-ec286b798a05fc92034f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 20V, Negative-QTOF	splash10-000i-9023000000-e4d156309422f80e8e05	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 40V, Negative-QTOF	splash10-001i-9080000000-cacbec68072d6fc3a13b	2021-09-25	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

FDB009512

KNApSAcK ID

Not Available

Chemspider ID

4940547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6435858

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Glyceryl lactooleate (HMDB0032298)

MOL for HMDB0032298 (Glyceryl lactooleate)

3D MOL for HMDB0032298 (Glyceryl lactooleate)

3D SDF for HMDB0032298 (Glyceryl lactooleate)

3D-SDF for HMDB0032298 (Glyceryl lactooleate)

PDB for HMDB0032298 (Glyceryl lactooleate)

3D PDB for HMDB0032298 (Glyceryl lactooleate)

SMILES for HMDB0032298 (Glyceryl lactooleate)

INCHI for HMDB0032298 (Glyceryl lactooleate)

Structure for HMDB0032298 (Glyceryl lactooleate)

3D Structure for HMDB0032298 (Glyceryl lactooleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra