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Record Information
Version2.0
Created at2022-09-06 22:45:57 UTC
Updated at2022-09-06 22:45:57 UTC
NP-MRD IDNP0239221
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate
Description(3Z,4S)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. (3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate is found in Caulerpa prolifera. Based on a literature review very few articles have been published on (3Z,4S)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.
Structure
Thumb
Synonyms
ValueSource
(3Z,4S)-4-(Acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acidGenerator
Chemical FormulaC39H54O6
Average Mass618.8550 Da
Monoisotopic Mass618.39204 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)OCC\C(=C\OC(C)=O)[C@H](C\C=C(/C)C#CC=C(C)C)OC(C)=O
InChI Identifier
InChI=1S/C39H54O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-39(42)43-31-30-37(32-44-35(5)40)38(45-36(6)41)29-28-34(4)26-24-25-33(2)3/h8-9,11-12,14-15,17-18,20-21,25,28,32,38H,7,10,13,16,19,22-23,27,29-31H2,1-6H3/b9-8+,12-11+,15-14+,18-17+,21-20+,34-28+,37-32-/t38-/m0/s1
InChI KeyTWRGQYZSZNPUEM-XHMKMAIQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Caulerpa proliferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentWax monoesters
Alternative Parents
Substituents
  • Wax monoester skeleton
  • Sesquiterpenoid
  • Fatty alcohol ester
  • Tricarboxylic acid or derivatives
  • Enol ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Compound162964230
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]