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Record Information
Version1.0
Created at2022-09-04 10:40:52 UTC
Updated at2022-09-04 10:40:52 UTC
NP-MRD IDNP0193277
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(3r,5r)-3,5-dimethyl-5-[(2r,9e,11e)-2-methyl-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxolan-3-yl]acetic acid
Description2-[(3R,5R)-3,5-dimethyl-5-[(2R,9E,11E)-2-methyl-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxolan-3-yl]acetic acid belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. [(3r,5r)-3,5-dimethyl-5-[(2r,9e,11e)-2-methyl-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxolan-3-yl]acetic acid is found in Plakinastrella onkodes. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on 2-[(3R,5R)-3,5-dimethyl-5-[(2R,9E,11E)-2-methyl-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxolan-3-yl]acetic acid (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073).
Structure
Thumb
Synonyms
ValueSource
2-[(3R,5R)-3,5-Dimethyl-5-[(2R,9E,11E)-2-methyl-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxolan-3-yl]acetateGenerator
Chemical FormulaC26H38O4
Average Mass414.5860 Da
Monoisotopic Mass414.27701 Da
IUPAC Name2-[(3R,5R)-3,5-dimethyl-5-[(2R,9E,11E)-2-methyl-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxolan-3-yl]acetic acid
Traditional Name[(3R,5R)-3,5-dimethyl-5-[(2R,9E,11E)-2-methyl-12-phenyldodeca-9,11-dien-1-yl]-1,2-dioxolan-3-yl]acetic acid
CAS Registry NumberNot Available
SMILES
C[C@H](CCCCCC\C=C\C=C\C1=CC=CC=C1)C[C@]1(C)C[C@](C)(CC(O)=O)OO1
InChI Identifier
InChI=1S/C26H38O4/c1-22(19-25(2)21-26(3,30-29-25)20-24(27)28)15-11-8-6-4-5-7-9-12-16-23-17-13-10-14-18-23/h7,9-10,12-14,16-18,22H,4-6,8,11,15,19-21H2,1-3H3,(H,27,28)/b9-7+,16-12+/t22-,25-,26+/m1/s1
InChI KeyGBVSDTSXHOBZRG-RCYVJFRTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Plakinastrella onkodesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Ortho-dioxolane
  • Dialkyl peroxide
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.14ChemAxon
pKa (Strongest Acidic)4.52ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity123.15 m³·mol⁻¹ChemAxon
Polarizability50.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163188834
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kazawa K, Kubo T, Akishita M, Ishii S: Long-term impact of the COVID-19 pandemic on facility- and home-dwelling people with dementia: Perspectives from professionals involved in dementia care. Geriatr Gerontol Int. 2022 Sep 6. doi: 10.1111/ggi.14465. [PubMed:36068077 ]
  2. Arthur JD, Alamaw ED, Jampachairsri K, Sharp P, Nagamine CM, Huss MK, Pacharinsak C: Efficacy of 3 Buprenorphine Formulations for the Attenuation of Hypersensitivity after Plantar Incision in Immunodeficient NSG Mice. J Am Assoc Lab Anim Sci. 2022 Sep 6. doi: 10.30802/AALAS-JAALAS-22-000058. [PubMed:36068076 ]
  3. Zhu N, Liu J, Ma T, Zhang Y, Lin Y: Fully digital versus conventional workflow for horizontal ridge augmentation with intraoral block bone: A randomized controlled clinical trial. Clin Implant Dent Relat Res. 2022 Sep 6. doi: 10.1111/cid.13129. [PubMed:36068075 ]
  4. Gerstle EE, O'Connor K, Keenan KG, Slavens BA, Cobb SC: The Effect of Age and Fall History on Lower Extremity Neuromuscular Function During Descent of a Single Transition Step. J Aging Phys Act. 2022 Sep 5:1-8. doi: 10.1123/japa.2021-0521. [PubMed:36068074 ]
  5. Chipperfield SR, Bissell P: "I Hear the Music and My Spirits Lift!" Pleasure and Ballroom Dancing for Community-Dwelling Older Adults. J Aging Phys Act. 2022 Sep 5:1-13. doi: 10.1123/japa.2021-0332. [PubMed:36068073 ]
  6. LOTUS database [Link]