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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:00:29 UTC

Update Date

2022-09-22 17:44:19 UTC

HMDB ID

HMDB0245964

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Palmitoyl-sn-glycerol

Description

Glycerol 1-hexadecanoate, also known as alpha-monopalmitin or glycerol 1-palmitic acid, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Based on a literature review a small amount of articles have been published on Glycerol 1-hexadecanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-palmitoyl-sn-glycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Palmitoyl-sn-glycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245964
     RDKit          3D
3-Palmitoyl-sn-glycerol
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.6466    1.1929   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0685    0.6556   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107   -0.3779   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156    0.2291   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056    1.3442   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    0.9018    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.1870    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.4943    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -1.5440    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.2447    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    0.0381    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    0.3994    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.6672    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.3264    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -1.4828    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -1.3351   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -1.4504   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -1.0804    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -0.9182   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    0.2012   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    0.1281   -2.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    1.5640   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420    2.5314   -1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4986    0.4777   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7262    1.4351   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0748    2.1096   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8491    0.2119    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    1.4688    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6781   -0.8465    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049   -1.1489   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778    0.6258   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -0.5761   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    1.7149   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942    2.1771   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    1.7775    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    0.5960    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -1.0966   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.2056   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.4106    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -0.8806    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -1.6546    2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -2.5444    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -1.1746   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -2.1113    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.0179    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.8468    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    1.3496    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    0.5530   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -1.6114    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -0.8160    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.2554   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    0.6448    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -1.5117    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -2.4043    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.8546   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8618   -0.7965    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784    0.1157   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826    0.6765   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921    1.6104    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    1.8192   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7675    2.3614   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
M  END


  Mrv0541 05061305422D          

 23 22  0  0  0  0            999 V2000
    8.7730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    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
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245964

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3

> <INCHI_KEY>
QHZLMUACJMDIAE-UHFFFAOYSA-N

> <FORMULA>
C19H38O4

> <MOLECULAR_WEIGHT>
330.5026

> <EXACT_MASS>
330.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.146157618616414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl hexadecanoate

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
5.082039879666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
94.10749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245964
     RDKit          3D
3-Palmitoyl-sn-glycerol
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.6466    1.1929   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0685    0.6556   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107   -0.3779   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156    0.2291   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056    1.3442   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    0.9018    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.1870    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.4943    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -1.5440    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.2447    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    0.0381    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    0.3994    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.6672    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.3264    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -1.4828    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -1.3351   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -1.4504   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -1.0804    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -0.9182   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    0.2012   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    0.1281   -2.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    1.5640   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420    2.5314   -1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4986    0.4777   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7262    1.4351   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0748    2.1096   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8491    0.2119    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    1.4688    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6781   -0.8465    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049   -1.1489   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778    0.6258   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -0.5761   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    1.7149   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942    2.1771   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    1.7775    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    0.5960    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -1.0966   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.2056   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.4106    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -0.8806    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -1.6546    2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -2.5444    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -1.1746   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -2.1113    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.0179    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.8468    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    1.3496    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    0.5530   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -1.6114    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -0.8160    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.2554   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    0.6448    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -1.5117    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -2.4043    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.8546   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8618   -0.7965    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784    0.1157   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826    0.6765   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921    1.6104    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    1.8192   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7675    2.3614   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  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      16.376  -8.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.377  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.711  -8.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.045  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.378  -8.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.712  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.046  -8.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.379  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.713  -8.566   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.047  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.381  -8.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.714  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.048  -8.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.716  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.049  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.383  -8.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.382  -9.336   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      43.050  -8.566   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      40.383  -7.026   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      36.382 -10.876   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.715  -8.566   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   19                                                       
CONECT   16   18   20                                                       
CONECT   17   18   23                                                       
CONECT   18   16   17   21                                                  
CONECT   19   15   22   23                                                  
CONECT   20   16                                                            
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0245964
HETATM    1  C1  UNL     1      -8.647   1.193  -1.544  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.068   0.656  -0.261  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.011  -0.378  -0.618  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.916   0.229  -1.440  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.206   1.344  -0.750  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.562   0.902   0.516  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.514  -0.187   0.322  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.979  -0.494   1.695  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.923  -1.544   1.740  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.695  -1.245   0.948  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.068   0.038   1.447  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.182   0.399   0.700  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.238  -0.667   0.843  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.512  -0.326   0.090  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.455  -1.483   0.354  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.769  -1.335  -0.301  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.835  -1.450  -1.548  1.00  0.00           O  
HETATM   18  O2  UNL     1       6.923  -1.080   0.371  1.00  0.00           O  
HETATM   19  C17 UNL     1       8.214  -0.918  -0.083  1.00  0.00           C  
HETATM   20  C18 UNL     1       8.486   0.201  -1.024  1.00  0.00           C  
HETATM   21  O3  UNL     1       7.774   0.128  -2.210  1.00  0.00           O  
HETATM   22  C19 UNL     1       8.354   1.564  -0.371  1.00  0.00           C  
HETATM   23  O4  UNL     1       8.842   2.531  -1.237  1.00  0.00           O  
HETATM   24  H1  UNL     1      -8.499   0.478  -2.362  1.00  0.00           H  
HETATM   25  H2  UNL     1      -9.726   1.435  -1.472  1.00  0.00           H  
HETATM   26  H3  UNL     1      -8.075   2.110  -1.792  1.00  0.00           H  
HETATM   27  H4  UNL     1      -8.849   0.212   0.393  1.00  0.00           H  
HETATM   28  H5  UNL     1      -7.607   1.469   0.341  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.678  -0.846   0.313  1.00  0.00           H  
HETATM   30  H7  UNL     1      -7.505  -1.149  -1.238  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.378   0.626  -2.372  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.179  -0.576  -1.662  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.410   1.715  -1.429  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.894   2.177  -0.497  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.019   1.777   0.956  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.294   0.596   1.304  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.947  -1.097  -0.138  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.755   0.206  -0.374  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.638   0.411   2.221  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.848  -0.881   2.294  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.624  -1.655   2.810  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.352  -2.544   1.464  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.965  -1.175  -0.121  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.010  -2.111   1.056  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.115   0.018   2.534  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.807   0.847   1.268  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.577   1.350   1.115  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.987   0.553  -0.366  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.845  -1.611   0.370  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.545  -0.816   1.900  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.242  -0.255  -0.984  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.900   0.645   0.450  1.00  0.00           H  
HETATM   53  H30 UNL     1       4.582  -1.512   1.476  1.00  0.00           H  
HETATM   54  H31 UNL     1       3.958  -2.404   0.061  1.00  0.00           H  
HETATM   55  H32 UNL     1       8.642  -1.855  -0.552  1.00  0.00           H  
HETATM   56  H33 UNL     1       8.862  -0.797   0.840  1.00  0.00           H  
HETATM   57  H34 UNL     1       9.578   0.116  -1.306  1.00  0.00           H  
HETATM   58  H35 UNL     1       8.283   0.676  -2.874  1.00  0.00           H  
HETATM   59  H36 UNL     1       8.892   1.610   0.582  1.00  0.00           H  
HETATM   60  H37 UNL     1       7.287   1.819  -0.165  1.00  0.00           H  
HETATM   61  H38 UNL     1       9.767   2.361  -1.532  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   55   56
CONECT   20   21   22   57
CONECT   21   58
CONECT   22   23   59   60
CONECT   23   61
END

HMDB0245964
     RDKit          3D
3-Palmitoyl-sn-glycerol
 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.6466    1.1929   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0685    0.6556   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107   -0.3779   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156    0.2291   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056    1.3442   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    0.9018    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.1870    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.4943    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -1.5440    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.2447    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    0.0381    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    0.3994    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.6672    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.3264    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -1.4828    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -1.3351   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -1.4504   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -1.0804    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -0.9182   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    0.2012   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    0.1281   -2.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    1.5640   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420    2.5314   -1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4986    0.4777   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7262    1.4351   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0748    2.1096   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8491    0.2119    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    1.4688    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6781   -0.8465    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049   -1.1489   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778    0.6258   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -0.5761   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    1.7149   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942    2.1771   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    1.7775    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    0.5960    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -1.0966   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.2056   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.4106    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -0.8806    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -1.6546    2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -2.5444    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -1.1746   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -2.1113    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.0179    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.8468    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    1.3496    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    0.5530   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -1.6114    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -0.8160    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.2554   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    0.6448    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -1.5117    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -2.4043    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.8546   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8618   -0.7965    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784    0.1157   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826    0.6765   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921    1.6104    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    1.8192   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7675    2.3614   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hexadecanoylglycerol	ChEBI
1-Palmitoylglycerol	ChEBI
2,3-Dihydroxypropyl hexadecanoate	ChEBI
alpha-Monopalmitin	ChEBI
Glycerol 1-monopalmitate	ChEBI
Glycerol 1-palmitate	ChEBI
Glycerol 3-palmitate	ChEBI
Glyceryl palmitate	ChEBI
Hexadecanoic acid, 2,3-dihydroxypropyl ester	ChEBI
Palmitic acid alpha-monoglyceride	ChEBI
Palmitin, 1-mono	ChEBI
2,3-Dihydroxypropyl hexadecanoic acid	Generator
a-Monopalmitin	Generator
Α-monopalmitin	Generator
Glycerol 1-monopalmitic acid	Generator
Glycerol 1-palmitic acid	Generator
Glycerol 3-palmitic acid	Generator
Glyceryl palmitic acid	Generator
Hexadecanoate, 2,3-dihydroxypropyl ester	Generator
Palmitate a-monoglyceride	Generator
Palmitate alpha-monoglyceride	Generator
Palmitate α-monoglyceride	Generator
Palmitic acid a-monoglyceride	Generator
Palmitic acid α-monoglyceride	Generator
Glycerol 1-hexadecanoic acid	Generator
(+-)-2,3-Dihydroxypropyl hexadecanoate	HMDB
(1)-2,3-Dihydroxypropyl palmitate	HMDB
(C16-C22)Trialkyl glyceride	HMDB
(S)-2,3-Dihydroxypropyl palmitate	HMDB
1,2,3-Propanetriol 1-hexandecanoyl ester	HMDB
1-Hexadecanoyl-sn-glycerol	HMDB
1-mono-Palmitin	HMDB
1-Monohexadecanoyl-rac-glycerol	HMDB, MeSH
1-Monohexadecanoylglycerol	HMDB, MeSH
1-Monopalmitin	HMDB, MeSH
1-MONOPALMITOYL-rac-glycerol	HMDB
1-Monopalmitoylglycerol	HMDB
1-O-Hexadecanoylglycerol	HMDB
2,3-Dihydroxypropyl ester(.+/-.)-hexadecanoic acid	HMDB
2,3-Dihydroxypropyl palmitate	HMDB
alpha -Monopalmitin	HMDB
DL-alpha-Palmitin	HMDB
Glycerol 1-monohexadecanoate	HMDB
Glycerol alpha -palmitate	HMDB
Glycerol palmitate	HMDB
Glyceryl monopalmitate	HMDB
Hexadecanoic acid, 2,3-bishydroxy propyl ester	HMDB
Hexadexanoic acid 2,3-dihydroxypropyl ester	HMDB
L-(-)-alpha-Monopalmitin	HMDB
Monopalmitin	HMDB
Palmitic acid alpha -monoglyceride	HMDB
Palmitin, 1-mono- (8ci)	HMDB
Palmitoyl glycerol	HMDB, MeSH
rac-1-Palmitoylglycerol	HMDB
rac-Glycerol 1-palmitate	HMDB
1-Glyceryl hexadecanoate	MeSH
rac-1(3)-Palmitoyl glycerol	MeSH
Palmitoyl glycerol, (+,-)-isomer	MeSH
Palmitoyl glycerol, hexadecanoic-1-(14)C-labeled CPD, (R)-isomer	MeSH
Glycerol-1-monopalmitic acid	Generator

Chemical Formula

C₁₉H₃₈O₄

Average Molecular Weight

330.5026

Monoisotopic Molecular Weight

330.277009704

IUPAC Name

2,3-dihydroxypropyl hexadecanoate

Traditional Name

2,3-dihydroxypropyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3

InChI Key

QHZLMUACJMDIAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-monoglyceride (CHEBI:69081 )
Monoacylglycerols (LMGL01010001 )
a monoacylglycerol (CPD-8508 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	5.73	ALOGPS
logP	5.08	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	94.11 m³·mol⁻¹	ChemAxon
Polarizability	42.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	183.257	30932474
DeepCCS	[M-H]-	180.627	30932474
DeepCCS	[M-2H]-	215.183	30932474
DeepCCS	[M+Na]+	191.473	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	193.3	32859911
AllCCS	[M+Na]+	194.0	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	189.7	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	19.1534 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3161.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	403.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	214.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	563.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	836.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	836.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	123.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1785.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	602.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1808.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	655.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	474.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	550.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	400.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Palmitoyl-sn-glycerol	CCCCCCCCCCCCCCCC(=O)OCC(O)CO	3376.5	Standard polar	33892256
3-Palmitoyl-sn-glycerol	CCCCCCCCCCCCCCCC(=O)OCC(O)CO	2401.8	Standard non polar	33892256
3-Palmitoyl-sn-glycerol	CCCCCCCCCCCCCCCC(=O)OCC(O)CO	2527.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Glycerol 1-hexadecanoate GC-EI-TOF (Non-derivatized)	splash10-0uea-2910000000-f1031676aa288445a347	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-hexadecanoate GC-MS (2 TMS) - 70eV, Positive	splash10-0zmi-9781100000-643946c96e7c9a486a11	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0090000000-3e613a4e3ee483f835c9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-hexadecanoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-hexadecanoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-hexadecanoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-hexadecanoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-hexadecanoate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol Linear Ion Trap , positive-QTOF	splash10-03di-0049000000-2a39c54b8033653c69e4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol Linear Ion Trap , positive-QTOF	splash10-03di-0049000000-70e1c125397bed5f2694	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol Linear Ion Trap , positive-QTOF	splash10-0006-0092000000-9bf156711d669b1dab93	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol Linear Ion Trap , positive-QTOF	splash10-0006-0092000000-4ec67077af975d704c39	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol Linear Ion Trap , positive-QTOF	splash10-009i-0289000000-391b59aa3e60691a5b20	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol Linear Ion Trap , positive-QTOF	splash10-002r-0298000000-ea8ffde3f454427747f1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol , positive-QTOF	splash10-08g1-9556000000-2c8f5c705ddc7dd8b952	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol , positive-QTOF	splash10-03di-1129000000-1637a0fcc4fa06e173ae	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol , positive-QTOF	splash10-03dr-4379000000-ede4a1180b2f165b635c	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol 10V, Positive-QTOF	splash10-0002-0009000000-88db68411e5bedb3a55c	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol 20V, Positive-QTOF	splash10-0002-0009000000-88db68411e5bedb3a55c	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol 40V, Positive-QTOF	splash10-0dk2-0069000000-4cd25b8eb39adecd2a0d	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol 10V, Positive-QTOF	splash10-000i-0009000000-4df7dd7681471e9d0873	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol 20V, Positive-QTOF	splash10-000i-0009000000-4df7dd7681471e9d0873	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol 40V, Positive-QTOF	splash10-000b-9005000000-f3dbf30f4ae866c98cfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol 10V, Positive-QTOF	splash10-0002-0009000000-b1b02dccfe951d4c740d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol 20V, Positive-QTOF	splash10-0002-0009000000-b1b02dccfe951d4c740d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Palmitoyl-sn-glycerol 40V, Positive-QTOF	splash10-08h0-0089000000-814ad25b0adf991e28f2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB003076

KNApSAcK ID

C00042063

Chemspider ID

14201

KEGG Compound ID

Not Available

BioCyc ID

CPD-8508

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69081

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1300231

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Palmitoyl-sn-glycerol (HMDB0245964)

MOL for HMDB0245964 (3-Palmitoyl-sn-glycerol)

3D MOL for HMDB0245964 (3-Palmitoyl-sn-glycerol)

3D SDF for HMDB0245964 (3-Palmitoyl-sn-glycerol)

3D-SDF for HMDB0245964 (3-Palmitoyl-sn-glycerol)

PDB for HMDB0245964 (3-Palmitoyl-sn-glycerol)

3D PDB for HMDB0245964 (3-Palmitoyl-sn-glycerol)

SMILES for HMDB0245964 (3-Palmitoyl-sn-glycerol)

INCHI for HMDB0245964 (3-Palmitoyl-sn-glycerol)

Structure for HMDB0245964 (3-Palmitoyl-sn-glycerol)

3D Structure for HMDB0245964 (3-Palmitoyl-sn-glycerol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra