(5Z)-5-((2E,4E,6E,8E)-11-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene)-3-((1E)-2-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)ethenyl)-2(5H)-furanone
PubChem CID
134741793
Structure
Molecular Formula
Synonyms
- 54369-11-8
- (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene]-3-[(1E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl]-2(5H)-furanone
- (5Z)-5-((2E,4E,6E,8E)-11-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene)-3-((1E)-2-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)ethenyl)-2(5H)-furanone
- DTXSID001098105
- Q63409127
Molecular Weight
570.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2018-09-05
- Modify:2025-01-18
Description
(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one has been reported in Corbicula japonica, Mytilus coruscus, and other organisms with data available.
Chemical Structure Depiction
(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
JPHOIGCQEIPBBI-RHYXJIAFSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C=C/C=C(\C)/C=C\2/C=C(C(=O)O2)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C)/C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C37H46O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 54369-11-8
- (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene]-3-[(1E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl]-2(5H)-furanone
- (5Z)-5-((2E,4E,6E,8E)-11-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene)-3-((1E)-2-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)ethenyl)-2(5H)-furanone
- DTXSID001098105
- Q63409127
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
570.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
570.33452456 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
570.33452456 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
79.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1440
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
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
6
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 2019.01.04)
Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C40 isoprenoids (tetraterpenes) [PR0107]
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
571.3418
Instrument
Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA).
Instrument Type
LC-ESI-QTOF
Ionization
ESI
Ionization Mode
positive
Collision Energy
20 V
Top 5 Peaks
571.342 100
553.329 54.99
572.344 38.37
554.340 11.28
554.321 10.91
License
CC BY
MoNA ID
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M]+*
Precursor m/z
570.33
Instrument
JMS-HX/HX 110A, JEOL
Instrument Type
FAB-EBEB
Ionization
FAB
Ionization Mode
positive
Collision Energy
3 kV
Top 5 Peaks
570.3022 99.97
552.2960 53.37
555.3851 26.14
43.0226 16.98
91.0658 11.66
License
CC BY-SA
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene]-3-[(1E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl]-2(5H)-furanonehttps://commonchemistry.cas.org/detail?cas_rn=54369-11-8
- EPA DSSTox(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene]-3-[(1E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl]-2(5H)-furanonehttps://comptox.epa.gov/dashboard/DTXSID001098105CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- LIPID MAPSPyrrhoxanthinolhttps://lipidmaps.org/databases/lmsd/LMPR01070865Lipid Classificationhttps://www.lipidmaps.org/
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-onehttps://www.wikidata.org/wiki/Q63409127LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Wikidata(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-onehttps://www.wikidata.org/wiki/Q63409127
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS