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1-Myristoleoyl-2-vaccenoyl-sn-glycerol

PubChem CID
53477978
Structure
1-Myristoleoyl-2-vaccenoyl-sn-glycerol_small.png
Molecular Formula
Synonyms
  • DG(14:1(9Z)/18:1(11Z)/0:0)
  • CHEBI:88784
  • Diacylglycerol(14:1n5/18:1n7)
  • Diacylglycerol(14:1w5/18:1w7)
  • 1-myristoleoyl-2-vaccenoyl-sn-glycerol
Molecular Weight
564.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2011-11-09
  • Modify:
    2025-01-11
Description
DG(14:1(9Z)/18:1(11Z)/0:0) is a diglyceride.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Myristoleoyl-2-vaccenoyl-sn-glycerol.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

IUPAC Condensed
DG(14:1(9Z)/18:1(11Z)/0:0)
IUPAC
O1-(9Z)-tetradec-9-enoyl-O2-(11Z)-octadec-11-enoyl-sn-glycerol

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12-13,15,33,36H,3-9,11,14,16-32H2,1-2H3/b12-10-,15-13-/t33-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

FPERUISYBAENFP-HEMZHSSGSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C35H64O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 ChEBI ID

3.3.2 HMDB ID

3.3.3 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
564.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
12.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
32
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
564.47537514 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
564.47537514 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
72.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
613
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.09.13)

4.2 Experimental Properties

4.2.1 Physical Description

Solid

6 Pharmacology and Biochemistry

6.1 Human Metabolite Information

6.1.1 Tissue Locations

All Tissues

6.1.2 Cellular Locations

  • Extracellular
  • Membrane

6.1.3 Metabolite Pathways

6.2 Biochemical Reactions

7 Literature

7.1 Consolidated References

8 Interactions and Pathways

8.1 Pathways

9 Taxonomy

10 Classification

10.1 ChEBI Ontology

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEBI
  2. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  3. Natural Product Activity and Species Source (NPASS)
  4. Wikidata
    DG(14:1(9Z)/18:1(11Z)/0:0)
    https://www.wikidata.org/wiki/Q27160746
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS