NP-MRD: Showing NP-Card for (1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0146601)

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Record Information

Version

2.0

Created at

2022-09-02 02:01:26 UTC

Updated at

2022-09-02 02:01:26 UTC

NP-MRD ID

NP0146601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

[(1S,2S,4S,5S,6R,7R,9R,12S)-5,12-bis(acetyloxy)-4,7-bis(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-6-yl]methyl benzoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Microtropis japonica. Based on a literature review very few articles have been published on [(1S,2S,4S,5S,6R,7R,9R,12S)-5,12-bis(acetyloxy)-4,7-bis(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-6-yl]methyl benzoate.

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Value	Source
[(1S,2S,4S,5S,6R,7R,9R,12S)-5,12-Bis(acetyloxy)-4,7-bis(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-6-yl]methyl benzoic acid	Generator

Chemical Formula

C₄₀H₄₂O₁₁

Average Mass

698.7650 Da

Monoisotopic Mass

698.27271 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

Not Available

InChI Key

NDGTVMJNLFEYMW-YCAGFFSESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Microtropis japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Sesquiterpenoid
Agarofuran
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163054194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0146601)

MOL for NP0146601 ((1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0146601 ((1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0146601 ((1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0146601 ((1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0146601 ((1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0146601 ((1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0146601 ((1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0146601 ((1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0146601 ((1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0146601 ((1s,2s,4s,5s,6r,7r,9r,12s)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)