1-Stearoyl-2-docosapentaenoyl-3-linoleoyl-glycerol
PubChem CID
131756411
Structure
Molecular Formula
Synonyms
- 1-Stearoyl-2-docosapentaenoyl-3-linoleoyl-glycerol
- TG(18:0/22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))
- 1-Octadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-(9Z,12Z-octadecadienoyl)-glycerol
Molecular Weight
933.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2017-11-22
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,10,16-17,19-20,25-26,28,30-32,37,40,58H,4-6,8-9,11-15,18,21-24,27,29,33-36,38-39,41-57H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,31-30-,32-26-,40-37-/t58-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
FRROZSMHBCUDNP-PTLMUNSOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C61H104O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
933.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
22.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
53
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
932.78329103 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
932.78329103 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
78.9Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
67
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1300
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
7
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 2016.09.28)
Solid
21.28
Extrapolated
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Extracellular
- Membrane
- FooDBLICENSEFooDB 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 (FooDB) and the original publication.https://foodb.ca/aboutTG(18:0/22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))https://foodb.ca/compounds/FDB101854
- Human Metabolome Database (HMDB)LICENSEHMDB 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/citingTG(18:0/22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))http://www.hmdb.ca/metabolites/HMDB0045409
- Wikidata1-Stearoyl-2-docosapentaenoyl-3-linoleoyl-glycerolhttps://www.wikidata.org/wiki/Q76879356
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS