MiMeDB: Showing metabocard for 1,2-Dioctanoyl-sn-glycerol (MMDBc0057169)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-11-09 19:22:09 UTC

Update Date

2025-10-07 16:09:54 UTC

Metabolite ID

MMDBc0057169

Metabolite Identification

Common Name

1,2-Dioctanoyl-sn-glycerol

Description

1,2-Dioctanoyl-sn-glycerol is a diacylglycerol (DAG) analogue that plays a significant role in various cellular signaling pathways. Its chemical structure consists of a glycerol backbone esterified with two octanoyl fatty acid chains at the 1 and 2 positions. This compound is known to activate protein kinase C (PKC), which is involved in numerous cellular processes, including cell proliferation, differentiation, and apoptosis. For instance, 1,2-dioctanoyl-sn-glycerol has been shown to induce membrane translocation of PKC isoforms, influencing cellular responses to stimuli (PMID:33818064 ). Additionally, it protects against alcohol-induced inhibition of BK currents in myocytes, highlighting its role in modulating ion channel activity (PMID:33383194 ). Furthermore, 1,2-dioctanoyl-sn-glycerol can evoke currents through nicotinic acetylcholine receptors, demonstrating its involvement in neurotransmission (PMID:32169464 ). It has also been implicated in necrotic cell death when DG levels are elevated (PMID:29230001 ) and has been associated with the accumulation of V-ATPase in specific cell types (PMID:23761626 ). Overall, 1,2-dioctanoyl-sn-glycerol serves as a critical signaling molecule with diverse biological effects.

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>
MMDBc0057169

> <DATABASE_NAME>
MIME

> <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
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 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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 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

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

Molecular Formula

C₁₉H₃₆O₅

Average Mass

344.492

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.008 g/L	ALOGPS
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-9443000000-6cf9dc38a892ce328a25	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufs-1797000000-3c48af1aa6ec30406efd	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4930000000-5d4803070fa75a6f9e45	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056s-9600000000-d7a0684744bdcbc4c6e9	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-88368969d80893c66c08	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufr-0089000000-781d7837a416f6bc151e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w29-0089000000-51e2807c05c5021562aa	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-4958000000-a08c241fae3d53aacbe8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-2910000000-a6cc1398a59875ed0b3e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-0900000000-c25a9172bacc18522290	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-76d98eb990a817d33ecb	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-76d98eb990a817d33ecb	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0191000000-18621b03bf222137bb6d	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0116368

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

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1,2-Dioctanoyl-sn-glycerol (MMDBc0057169)

MOL for #<Metabolite:0x00005560b01b9930>

3D MOL for #<Metabolite:0x00005560b01b9930>

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PDB for #<Metabolite:0x00005560b01b9930>

3D PDB for #<Metabolite:0x00005560b01b9930>

SMILES for #<Metabolite:0x00005560b01b9930>

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Structure for #<Metabolite:0x00005560b01b9930>

3D Structure for #<Metabolite:0x00005560b01b9930>