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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 07:57:39 UTC

Update Date

2022-11-30 19:26:35 UTC

HMDB ID

HMDB0116368

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(8:0/8:0/0:0)

Description

Diglycerides (DGs) are also known as diacylglycerols or diacylglycerides, meaning that they are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. DG(8:0/8:0/0:0), in particular, consists of one chain of caprylic acid at the C-1 position and one chain of caprylic acid at the C-2 position. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Diacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections.

Structure

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

HMDB0116368
     RDKit          3D
DG(8:0/8:0/0:0)
 60 59  0  0  0  0  0  0  0  0999 V2000
    8.2214    2.5429   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6237    1.1048   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.6433    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    0.7451    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -0.1038   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -0.0192   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.5136    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.3961    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    0.5773    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -1.3055   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -1.2440   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -1.3702    0.2814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3185   -2.7539    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -3.7771    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -1.3018    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -0.3508    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698    0.4191    1.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -0.2011    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537   -1.2493   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0820   -1.2812   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756   -0.1804   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822    1.1553   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5604    1.1457    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6199    2.5618    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525    3.0623    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    3.0693   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979    2.5369   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7312    1.0409   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551    0.4692   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.3997    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381    1.2743    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    1.7965    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704    0.4992    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -1.1591   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    0.3464   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.6865   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    0.9884   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -1.5639    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.0675    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -2.0731   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.2588   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.6199    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -2.8317    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -2.9193    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -3.7449   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981   -0.2731    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.8283    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -2.2381   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -1.2100   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.5689    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -2.2075   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380   -0.5339   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -0.0550   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6515    1.7110   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449    1.8267   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5506    0.6599    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383    0.5431    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5736    3.2627    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7812    2.8222    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5785    2.6912    1.4846 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 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
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  1
 13 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
M  END

DG(8:0/8:0/0:0)
  Mrv1652309111719482D          

 25 24  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17  5  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0116368

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1

> <INCHI_KEY>
ZQBULZYTDGUSSK-KRWDZBQOSA-N

> <FORMULA>
C19H36O5

> <MOLECULAR_WEIGHT>
344.492

> <EXACT_MASS>
344.256274259

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92805803647644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl octanoate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.889995141999998

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
94.0829

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116368
     RDKit          3D
DG(8:0/8:0/0:0)
 60 59  0  0  0  0  0  0  0  0999 V2000
    8.2214    2.5429   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6237    1.1048   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.6433    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    0.7451    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -0.1038   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -0.0192   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.5136    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.3961    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    0.5773    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -1.3055   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -1.2440   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -1.3702    0.2814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3185   -2.7539    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -3.7771    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -1.3018    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -0.3508    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698    0.4191    1.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -0.2011    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537   -1.2493   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0820   -1.2812   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7756   -0.1804   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822    1.1553   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5604    1.1457    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6199    2.5618    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525    3.0623    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    3.0693   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979    2.5369   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7312    1.0409   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551    0.4692   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.3997    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381    1.2743    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    1.7965    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704    0.4992    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -1.1591   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    0.3464   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -0.6865   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    0.9884   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -1.5639    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.0675    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -2.0731   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.2588   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.6199    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -2.8317    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -2.9193    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -3.7449   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981   -0.2731    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.8283    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -2.2381   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -1.2100   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.5689    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -2.2075   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380   -0.5339   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -0.0550   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6515    1.7110   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449    1.8267   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5506    0.6599    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383    0.5431    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5736    3.2627    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7812    2.8222    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5785    2.6912    1.4846 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 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
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  1
 13 43  1  0
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 14 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
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 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
M  END

HEADER    PROTEIN                                 11-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(8:0/8:0/0:0)                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-17         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.541 -17.414   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.022 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   17                                                       
CONECT    6    2    8                                                       
CONECT    7    2                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0116368
HETATM    1  C1  UNL     1       8.221   2.543  -0.628  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.624   1.105  -0.344  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.859   0.643   0.865  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.383   0.745   0.609  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.981  -0.104  -0.539  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.484  -0.019  -0.772  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.768  -0.514   0.436  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.287  -0.396   0.139  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.632   0.577   0.622  1.00  0.00           O  
HETATM   10  O2  UNL     1       1.615  -1.305  -0.640  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.247  -1.244  -0.941  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.593  -1.370   0.281  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.319  -2.754   0.876  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.676  -3.777   0.008  1.00  0.00           O  
HETATM   15  O4  UNL     1      -1.982  -1.302   0.006  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.735  -0.351   0.655  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.170   0.419   1.468  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.242  -0.201   0.414  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.654  -1.249  -0.544  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.082  -1.281  -0.864  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.776  -0.180  -1.522  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.882   1.155  -0.910  1.00  0.00           C  
HETATM   23  C18 UNL     1      -7.560   1.146   0.456  1.00  0.00           C  
HETATM   24  C19 UNL     1      -7.620   2.562   0.972  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.852   3.062   0.283  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.130   3.069  -0.971  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.398   2.537  -1.366  1.00  0.00           H  
HETATM   28  H4  UNL     1       9.731   1.041  -0.161  1.00  0.00           H  
HETATM   29  H5  UNL     1       8.355   0.469  -1.202  1.00  0.00           H  
HETATM   30  H6  UNL     1       8.130  -0.400   1.157  1.00  0.00           H  
HETATM   31  H7  UNL     1       8.138   1.274   1.759  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.075   1.797   0.384  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.870   0.499   1.564  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.242  -1.159  -0.469  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.427   0.346  -1.477  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.274  -0.686  -1.657  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.178   0.988  -1.118  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.054  -1.564   0.632  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.936   0.067   1.341  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.013  -2.073  -1.638  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.035  -0.259  -1.453  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.281  -0.620   1.027  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.762  -2.832   1.150  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.866  -2.919   1.832  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.636  -3.745  -0.159  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.698  -0.273   1.408  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.337   0.828   0.049  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.299  -2.238  -0.090  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.007  -1.210  -1.488  1.00  0.00           H  
HETATM   50  H26 UNL     1      -6.699  -1.569   0.072  1.00  0.00           H  
HETATM   51  H27 UNL     1      -6.253  -2.207  -1.504  1.00  0.00           H  
HETATM   52  H28 UNL     1      -7.838  -0.534  -1.731  1.00  0.00           H  
HETATM   53  H29 UNL     1      -6.354  -0.055  -2.579  1.00  0.00           H  
HETATM   54  H30 UNL     1      -7.651   1.711  -1.591  1.00  0.00           H  
HETATM   55  H31 UNL     1      -6.045   1.827  -0.917  1.00  0.00           H  
HETATM   56  H32 UNL     1      -8.551   0.660   0.398  1.00  0.00           H  
HETATM   57  H33 UNL     1      -6.938   0.543   1.147  1.00  0.00           H  
HETATM   58  H34 UNL     1      -7.574   3.263   0.109  1.00  0.00           H  
HETATM   59  H35 UNL     1      -6.781   2.822   1.633  1.00  0.00           H  
HETATM   60  H36 UNL     1      -8.579   2.691   1.485  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   40   41
CONECT   12   13   15   42
CONECT   13   14   43   44
CONECT   14   45
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   58   59   60
END

HMDB0116368
     RDKit          3D
DG(8:0/8:0/0:0)
 60 59  0  0  0  0  0  0  0  0999 V2000
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    8.6237    1.1048   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.6433    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    0.7451    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7681   -0.5136    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.3961    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    0.5773    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -1.3055   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -1.2440   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5785    2.6912    1.4846 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 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
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  1
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 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dicapryloyl-sn-glycerol	ChEBI
1,2-Dioctanoylglycerol	ChEBI
1,2-Octanoyl-sn-diglyceride	ChEBI
D-alpha,beta-Dicaprylin	ChEBI
Dicaprylglyceride	ChEBI
Octanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester	ChEBI
sn-1,2-Dicaprilin	ChEBI
sn-1,2-Dioctanoylglycerol	ChEBI
D-a,b-Dicaprylin	Generator
D-Α,β-dicaprylin	Generator
Octanoate, 1-(hydroxymethyl)-1,2-ethanediyl ester	Generator
1,2-Dioctanoylglycerol, (S)-isomer	HMDB
1,2-Dicapryloylglycerol	HMDB
DiC8	HMDB
1,2-Dioctanoyl-rac-glycerol	HMDB
1-Capryloyl-2-capryloyl-sn-glycerol	HMDB
DG(16:0)	HMDB
DAG(8:0/8:0/0:0)	HMDB
DAG(16:0)	HMDB
Diacylglycerol(8:0/8:0/0:0)	HMDB
Diacylglycerol(16:0)	HMDB
Diacylglycerol	HMDB
Diglyceride	HMDB
1,2-Dicapryloyl-rac-glycerol	HMDB
Diacylglycerol(8:0/8:0)	HMDB
DAG(8:0/8:0)	HMDB
DG(8:0/8:0)	HMDB
1,2-Dioctanoyl-sn-glycerol	HMDB
1-capryloyl-2-capryloyl-sn-glycerol	SMPDB, HMDB
DG(16:0)	SMPDB, HMDB
Dag(8:0/8:0/0:0)	SMPDB, HMDB
Dag(16:0)	SMPDB, HMDB
Diacylglycerol(8:0/8:0/0:0)	SMPDB, HMDB
Diacylglycerol(16:0)	SMPDB, HMDB
Diacylglycerol	SMPDB, HMDB
DG(8:0/8:0/0:0)	SMPDB, ChEBI

Chemical Formula

C₁₉H₃₆O₅

Average Molecular Weight

344.492

Monoisotopic Molecular Weight

344.256274259

IUPAC Name

(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl octanoate

Traditional Name

(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl octanoate

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCC

InChI Identifier

InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1

InChI Key

ZQBULZYTDGUSSK-KRWDZBQOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octanoate ester (CHEBI:76979 )
1,2-diacyl-sn-glycerol (CHEBI:76979 )

Ontology

Not Available

Endogenous (HMDB: HMDB0116368)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/17:0) (PathBank: SMP0101226)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/13:0) (PathBank: SMP0101238)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/a-21:0) (PathBank: SMP0102888)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/a-25:0) (PathBank: SMP0102889)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-12:0) (PathBank: SMP0102890)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-13:0) (PathBank: SMP0102891)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-15:0) (PathBank: SMP0102893)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-16:0) (PathBank: SMP0102894)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-21:0) (PathBank: SMP0102899)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/15:0) (PathBank: SMP0104757)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/18:0) (PathBank: SMP0104840)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/a-15:0) (PathBank: SMP0106491)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-17:0) (PathBank: SMP0106500)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-20:0) (PathBank: SMP0106503)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-22:0) (PathBank: SMP0106505)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-24:0) (PathBank: SMP0106506)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/16:0) (PathBank: SMP0108490)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/12:0) (PathBank: SMP0108508)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/a-17:0) (PathBank: SMP0110199)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-14:0) (PathBank: SMP0110204)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/14:0) (PathBank: SMP0101214)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/19:0) (PathBank: SMP0101235)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/8:0) (PathBank: SMP0108242)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-18:0) (PathBank: SMP0110208)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/a-13:0) (PathBank: SMP0102885)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-19:0) (PathBank: SMP0102897)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/22:0) (PathBank: SMP0026642)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/10:0) (PathBank: SMP0026837)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/21:0) (PathBank: SMP0026886)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/20:0) (PathBank: SMP0026939)

Role

Not Available

Physical Properties

State

Solid

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	5.18	ALOGPS
logP	4.89	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	94.08 m³·mol⁻¹	ChemAxon
Polarizability	40.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	188.45	31661259
DarkChem	[M-H]-	184.939	31661259
DeepCCS	[M+H]+	182.305	30932474
DeepCCS	[M-H]-	179.947	30932474
DeepCCS	[M-2H]-	213.901	30932474
DeepCCS	[M+Na]+	189.128	30932474
AllCCS	[M+H]+	191.9	32859911
AllCCS	[M+H-H2O]+	189.7	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.11 minutes	32390414
Predicted by Siyang on May 30, 2022	20.2269 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3286.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	463.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	224.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	591.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	941.2 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	923.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1855.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	636.2 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	1968.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	648.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	492.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	465.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	466.8 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	11.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DG(8:0/8:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCC	3350.4	Standard polar	33892256
DG(8:0/8:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCC	2324.8	Standard non polar	33892256
DG(8:0/8:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCC	2410.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DG(8:0/8:0/0:0),1TMS,isomer #1	CCCCCCCC(=O)OC[C@H](CO[Si](C)(C)C)OC(=O)CCCCCCC	2425.2	Semi standard non polar	33892256
DG(8:0/8:0/0:0),1TBDMS,isomer #1	CCCCCCCC(=O)OC[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC	2678.5	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/8:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/22:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/15:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/16:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/12:0)		Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

131227

KEGG Compound ID

Not Available

BioCyc ID

CPD-13470

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

148879

PDB ID

Not Available

ChEBI ID

76979

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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(8:0/8:0/0:0) (HMDB0116368)

MOL for HMDB0116368 (DG(8:0/8:0/0:0))

3D MOL for HMDB0116368 (DG(8:0/8:0/0:0))

3D SDF for HMDB0116368 (DG(8:0/8:0/0:0))

3D-SDF for HMDB0116368 (DG(8:0/8:0/0:0))

PDB for HMDB0116368 (DG(8:0/8:0/0:0))

3D PDB for HMDB0116368 (DG(8:0/8:0/0:0))

SMILES for HMDB0116368 (DG(8:0/8:0/0:0))

INCHI for HMDB0116368 (DG(8:0/8:0/0:0))

Structure for HMDB0116368 (DG(8:0/8:0/0:0))

3D Structure for HMDB0116368 (DG(8:0/8:0/0:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

Transporters