Show more...
Record Information
Version2.0
Created at2022-09-04 18:24:46 UTC
Updated at2022-09-04 18:24:46 UTC
NP-MRD IDNP0199722
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,2s,7s,8s,11s,13s,15s)-15-[(1s,4s,4as,8as)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4h-naphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0¹,¹³.0²,⁷]hexadec-9-en-8-yl acetate
Description(1S,2S,7S,8S,11S,13S,15S)-15-[(1S,4S,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0¹,¹³.0²,⁷]Hexadec-9-en-8-yl acetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. (1s,2s,7s,8s,11s,13s,15s)-15-[(1s,4s,4as,8as)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4h-naphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0¹,¹³.0²,⁷]hexadec-9-en-8-yl acetate is found in Cinnamosma fragrans. Based on a literature review very few articles have been published on (1S,2S,7S,8S,11S,13S,15S)-15-[(1S,4S,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0¹,¹³.0²,⁷]Hexadec-9-en-8-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(1S,2S,7S,8S,11S,13S,15S)-15-[(1S,4S,4AS,8as)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-11-hydroxy-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0,.0,]hexadec-9-en-8-yl acetic acidGenerator
Chemical FormulaC34H48O10
Average Mass616.7480 Da
Monoisotopic Mass616.32475 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(=O)O[C@H]1C=C2[C@@H](O)O[C@H]3O[C@H](O[C@@]23[C@@]2(C)CCCC(C)(C)[C@H]12)C1=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)C=O
InChI Identifier
InChI=1S/C34H48O10/c1-18(36)40-22-15-20-26(38)42-28-34(20,32(8)14-10-12-30(5,6)25(22)32)44-27(43-28)21-16-23(41-19(2)37)24-29(3,4)11-9-13-31(24,7)33(21,39)17-35/h15-17,22-28,38-39H,9-14H2,1-8H3/t22-,23-,24-,25-,26-,27+,28-,31-,32-,33+,34-/m0/s1
InChI KeyASRYDWWUAZEWIH-VQNZSJPESA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cinnamosma fragransLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Tertiary alcohol
  • Meta-dioxolane
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Compound163004361
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]