Structure Database (LMSD)

Common Name
cis-Annoreticuin
Systematic Name
Synonyms
LM ID
LMPK03000085
Formula
C35H64O7
Exact Mass
Calculate m/z
596.465205
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona montana (#49857)
Magnoliopsida (#3398)
Nine new cytotoxic monotetrahydrofuranic Annonaceous acetogenins from Annona montana.,
Planta Med, 2004
Pubmed ID: 15490324

String Representations

InChiKey (Click to copy)
KMWNDWVUJGIBII-DKVYOEFWSA-N
InChi (Click to copy)
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29?,30+,31-,32+,33-,34+/m0/s1
SMILES (Click to copy)
C1=C(C[C@H](O)CCCCC(O)CCCCC[C@H]([C@@H]2O[C@H]([C@@H](O)CCCCCCCCCCCC)CC2)O)C(=O)O[C@H]1C

Other Databases

PubChem CID
11273394

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 645.59
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 9.07
Molar Refractivity 171.77

Admin

Created at
18th Jun 2020
Updated at
18th Jun 2020