Hmdb loader

Showing metabocard for Polyglycerol esters of fatty acids (HMDB0303271)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:39:45 UTC
Update Date2021-09-24 00:39:45 UTC
HMDB IDHMDB0303271
Secondary Accession NumbersNone
Metabolite Identification
Common NamePolyglycerol esters of fatty acids
DescriptionPolyglyceryl-10 stearate belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively. Based on a literature review very few articles have been published on Polyglyceryl-10 stearate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303271 (Polyglycerol esters of fatty acids)


  Mrv1533007131513502D          

 30 29  0  0  0  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  2  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303271 (Polyglycerol esters of fatty acids)

HMDB0303271
     RDKit          3D
Polyglycerol esters of fatty acids
 78 77  0  0  0  0  0  0  0  0999 V2000
    7.6859   -1.2895    4.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -0.5113    2.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    0.3229    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4985    1.1692    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.6539   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -0.1197    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    0.6459    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    1.8718    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    1.9788   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    1.2480   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.1845   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.2496   -1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.4434   -3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    0.5548   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.5960   -2.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -1.5587   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -2.6896   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -2.1355   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -1.6262   -3.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -2.2015   -0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706   -1.7523   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037   -0.2682   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    0.1653   -2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    0.3293    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090    0.1228    1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4753    0.5479    2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890    0.1610    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1061   -1.2213    2.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7052    0.8535    3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2646    0.3660    4.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -2.1134    3.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217   -0.5423    4.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8448   -1.6210    4.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.1280    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934   -1.3211    2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9046   -0.2779    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248    1.0454    3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    1.7640    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.0171    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -0.0039   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    1.4836   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -1.1301    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -0.3112   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    0.7904    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.1194    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.6211   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    2.4476    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    1.8935   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    3.1281   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    1.2570   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    1.8170   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -0.6817   -3.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -0.8017   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -1.3755   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.1211   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    0.0296   -4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    1.5264   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    1.2377   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    1.2382   -3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.1665   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.1608   -2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -2.0458   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.0751   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -3.2784   -2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -3.3418   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8492   -2.1481   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618   -2.1893    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3363    0.0893   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    0.9567   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256   -0.1058   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.4489   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044    0.3001    3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    1.6990    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3607    0.5203    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0484   -1.4466    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7719    0.7041    3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994    1.9415    3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9822    0.0211    4.9795 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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 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
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
M  END
Download

3D SDF for HMDB0303271 (Polyglycerol esters of fatty acids)


  Mrv1533007131513502D          

 30 29  0  0  0  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  2  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303271

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3

> <INCHI_KEY>
DUUKZBGYNMHUHO-UHFFFAOYSA-N

> <FORMULA>
C24H48O6

> <MOLECULAR_WEIGHT>
432.642

> <EXACT_MASS>
432.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.56934269189612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,3-dihydroxypropoxy)-2-hydroxypropyl octadecanoate

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.293866759333335

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.944574825480178

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.347483541707554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968193769847245

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
120.31549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,3-dihydroxypropoxy)-2-hydroxypropyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303271 (Polyglycerol esters of fatty acids)

HMDB0303271
     RDKit          3D
Polyglycerol esters of fatty acids
 78 77  0  0  0  0  0  0  0  0999 V2000
    7.6859   -1.2895    4.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -0.5113    2.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    0.3229    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4985    1.1692    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.6539   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -0.1197    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    0.6459    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    1.8718    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    1.9788   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    1.2480   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.1845   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.2496   -1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.4434   -3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    0.5548   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.5960   -2.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -1.5587   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -2.6896   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -2.1355   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -1.6262   -3.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -2.2015   -0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706   -1.7523   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037   -0.2682   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    0.1653   -2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    0.3293    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090    0.1228    1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4753    0.5479    2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890    0.1610    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1061   -1.2213    2.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7052    0.8535    3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2646    0.3660    4.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -2.1134    3.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217   -0.5423    4.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8448   -1.6210    4.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.1280    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934   -1.3211    2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9046   -0.2779    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248    1.0454    3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    1.7640    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.0171    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -0.0039   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    1.4836   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -1.1301    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -0.3112   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    0.7904    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.1194    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.6211   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    2.4476    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    1.8935   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    3.1281   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    1.2570   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    1.8170   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -0.6817   -3.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -0.8017   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -1.3755   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.1211   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    0.0296   -4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    1.5264   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    1.2377   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    1.2382   -3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.1665   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.1608   -2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -2.0458   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.0751   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -3.2784   -2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -3.3418   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8492   -2.1481   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618   -2.1893    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3363    0.0893   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    0.9567   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256   -0.1058   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.4489   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044    0.3001    3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    1.6990    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3607    0.5203    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0484   -1.4466    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7719    0.7041    3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994    1.9415    3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9822    0.0211    4.9795 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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 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
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
M  END
Download

PDB for HMDB0303271 (Polyglycerol esters of fatty acids)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      18.686  -9.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.020 -10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.354  -9.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.687 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.021  -9.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.355 -10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.688  -9.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.022 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.356  -9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.689 -10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.023  -9.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.357 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.690  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.024 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.358  -9.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.692 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.025  -9.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.028 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.361 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.694 -10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.026 -10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.695  -9.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.360  -9.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.359 -10.669   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      53.362  -9.899   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      50.695  -8.359   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      45.360  -8.359   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      41.359 -12.209   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      48.027  -9.899   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      42.693  -9.899   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   24                                                       
CONECT   18   22   25                                                       
CONECT   19   22   29                                                       
CONECT   20   23   29                                                       
CONECT   21   23   30                                                       
CONECT   22   18   19   26                                                  
CONECT   23   20   21   27                                                  
CONECT   24   17   28   30                                                  
CONECT   25   18                                                            
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   19   20                                                       
CONECT   30   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END
Download

3D PDB for HMDB0303271 (Polyglycerol esters of fatty acids)

COMPND    HMDB0303271
HETATM    1  C1  UNL     1       7.686  -1.290   4.145  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.010  -0.511   2.989  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.002   0.323   2.279  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.498   1.169   1.190  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.870   0.654  -0.015  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.598  -0.120   0.031  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.471   0.646   0.671  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.012   1.872   0.034  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.170   1.979  -1.142  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.341   1.248  -2.397  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.911  -0.184  -2.317  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.395  -0.250  -1.968  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.628   0.443  -3.019  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.833   0.555  -2.925  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.729  -0.596  -2.889  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.698  -1.559  -1.772  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.710  -2.690  -1.943  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.106  -2.135  -2.010  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.535  -1.626  -3.071  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.885  -2.202  -0.905  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.171  -1.752  -0.750  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.304  -0.268  -0.800  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.854   0.165  -2.079  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.350   0.329   0.178  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.509   0.123   1.473  1.00  0.00           O  
HETATM   26  C22 UNL     1      -6.475   0.548   2.245  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.889   0.161   2.073  1.00  0.00           C  
HETATM   28  O5  UNL     1      -8.106  -1.221   2.160  1.00  0.00           O  
HETATM   29  C24 UNL     1      -8.705   0.853   3.191  1.00  0.00           C  
HETATM   30  O6  UNL     1      -8.265   0.366   4.397  1.00  0.00           O  
HETATM   31  H1  UNL     1       8.250  -2.113   3.685  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.322  -0.542   4.666  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.845  -1.621   4.794  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.273   0.128   3.482  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.593  -1.321   2.372  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.905  -0.278   1.948  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.425   1.045   3.064  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.426   1.764   0.824  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.865   2.017   1.631  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.609  -0.004  -0.570  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.691   1.484  -0.783  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.631  -1.130   0.438  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.392  -0.311  -1.084  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.764   0.790   1.752  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.630  -0.119   0.764  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.889   2.621  -0.082  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.438   2.448   0.874  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.060   1.894  -0.795  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.140   3.128  -1.395  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.450   1.257  -2.727  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.876   1.817  -3.241  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.941  -0.682  -3.319  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.363  -0.802  -1.551  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.242  -1.376  -1.989  1.00  0.00           H  
HETATM   55  H25 UNL     1       1.194   0.121  -0.972  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.981   0.030  -4.006  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.007   1.526  -3.090  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.062   1.238  -2.024  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.227   1.238  -3.767  1.00  0.00           H  
HETATM   60  H30 UNL     1      -1.750  -1.167  -3.883  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.794  -0.161  -2.893  1.00  0.00           H  
HETATM   62  H32 UNL     1      -0.761  -2.046  -1.549  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.015  -1.075  -0.791  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.553  -3.278  -2.845  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.575  -3.342  -1.059  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.849  -2.148  -1.564  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.562  -2.189   0.203  1.00  0.00           H  
HETATM   68  H38 UNL     1      -7.336   0.089  -0.761  1.00  0.00           H  
HETATM   69  H39 UNL     1      -5.294   0.957  -2.014  1.00  0.00           H  
HETATM   70  H40 UNL     1      -4.326  -0.106  -0.123  1.00  0.00           H  
HETATM   71  H41 UNL     1      -5.219   1.449  -0.041  1.00  0.00           H  
HETATM   72  H42 UNL     1      -6.204   0.300   3.340  1.00  0.00           H  
HETATM   73  H43 UNL     1      -6.482   1.699   2.249  1.00  0.00           H  
HETATM   74  H44 UNL     1      -8.361   0.520   1.152  1.00  0.00           H  
HETATM   75  H45 UNL     1      -9.048  -1.447   2.241  1.00  0.00           H  
HETATM   76  H46 UNL     1      -9.772   0.704   3.022  1.00  0.00           H  
HETATM   77  H47 UNL     1      -8.499   1.942   3.170  1.00  0.00           H  
HETATM   78  H48 UNL     1      -8.982   0.021   4.979  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   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   66   67
CONECT   22   23   24   68
CONECT   23   69
CONECT   24   25   70   71
CONECT   25   26
CONECT   26   27   72   73
CONECT   27   28   29   74
CONECT   28   75
CONECT   29   30   76   77
CONECT   30   78
END
Download

SMILES for HMDB0303271 (Polyglycerol esters of fatty acids)

CCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)CO
Download

INCHI for HMDB0303271 (Polyglycerol esters of fatty acids)

InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Polyglyceryl-10 stearic acidGenerator
Chemical FormulaC24H48O6
Average Molecular Weight432.642
Monoisotopic Molecular Weight432.345089266
IUPAC Name3-(2,3-dihydroxypropoxy)-2-hydroxypropyl octadecanoate
Traditional Name3-(2,3-dihydroxypropoxy)-2-hydroxypropyl octadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)CO
InChI Identifier
InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3
InChI KeyDUUKZBGYNMHUHO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1-alkyl,3-acylglycerols
Alternative Parents
Substituents
  • 1-alkyl,3-acylglycerol
  • Monoalkylglycerol
  • 1-o-alkylglycerol
  • Monoradylglycerol
  • Fatty acid ester
  • Glycerol ether
  • Fatty acyl
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.49ALOGPS
logP5.29ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)13.35ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity120.32 m³·mol⁻¹ChemAxon
Polarizability54.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+217.7332859911
AllCCS[M+H-H2O]+215.92432859911
AllCCS[M+Na]+219.85532859911
AllCCS[M+NH4]+219.38432859911
AllCCS[M-H]-211.82432859911
AllCCS[M+Na-2H]-214.10732859911
AllCCS[M+HCOO]-216.7832859911
DeepCCS[M+H]+207.90530932474
DeepCCS[M-H]-205.35530932474
DeepCCS[M-2H]-238.55930932474
DeepCCS[M+Na]+214.24830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 10V, Positive-QTOFsplash10-00ls-1651900000-457fa31d1b93c45f29592016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 20V, Positive-QTOFsplash10-00nb-4962200000-02ce87579546bca3f0a32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 40V, Positive-QTOFsplash10-004s-9662000000-81611988824c0a540dd62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 10V, Negative-QTOFsplash10-00lr-1191400000-8378fb8feec34cf2cd642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 20V, Negative-QTOFsplash10-00lr-3290000000-5ec54ab47d8955bdfd9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 40V, Negative-QTOFsplash10-05uu-9170000000-2204ce393aa9d346e0422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 10V, Positive-QTOFsplash10-015c-2026900000-5c0032cab497fecd15862021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 20V, Positive-QTOFsplash10-066u-9234200000-1ed4a10c894d71ebdf232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 40V, Positive-QTOFsplash10-0a6u-9000000000-f4296267e9bf447e8d5d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 10V, Negative-QTOFsplash10-053r-9265700000-416baffd2454ac8c69ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 20V, Negative-QTOFsplash10-0ab9-9011000000-6b23fd8eae25ed9f33be2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polyglycerol esters of fatty acids 40V, Negative-QTOFsplash10-001i-4090000000-7cdc1650ae7e8c209b5c2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010100
KNApSAcK IDNot Available
Chemspider ID8130137
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9954527
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available