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Record Information
Version1.0
Created at2022-09-03 15:52:41 UTC
Updated at2022-09-03 15:52:41 UTC
NP-MRD IDNP0177964
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-({6-[2-({2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl}oxy)-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl}oxy)-2-methylhexane-2,3-diol
Description1-({6-[2-({2-[5-(2-Hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl}oxy)-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl}oxy)-2-methylhexane-2,3-diol belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review very few articles have been published on 1-({6-[2-({2-[5-(2-hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl}oxy)-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl}oxy)-2-methylhexane-2,3-diol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC87H172O7
Average Mass1330.3260 Da
Monoisotopic Mass1329.31031 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCC(O)C(C)(O)COC1CCC(OC1(C)CCCC(C)CCCC(C)CCCC(C)C)C(C)(CCCC(C)CCCC(C)CCCC(C)C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)C1CCC(O1)C(C)(O)CCCC(C)CCCC(C)CCCC(C)C
InChI Identifier
InChI=1S/C87H172O7/c1-23-36-78(88)84(19,90)65-91-80-58-60-82(93-85(80,20)62-33-54-75(15)50-29-46-71(11)42-25-38-67(4)5)87(22,64-35-56-77(17)52-31-48-73(13)44-27-40-69(8)9)94-86(21,63-34-55-76(16)51-30-47-72(12)43-26-39-68(6)7)81-59-57-79(92-81)83(18,89)61-32-53-74(14)49-28-45-70(10)41-24-37-66(2)3/h66-82,88-90H,23-65H2,1-22H3
InChI KeyFOBNRSYRJNSWFD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquaterpenoids
Direct ParentSesquaterpenoids
Alternative Parents
Substituents
  • Sesquaterpenoid
  • Oxane
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
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 Compound163192515
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]