Structure Database (LMSD)

Common Name
Monlicin A
Systematic Name
Synonyms
LM ID
LMPK03000091
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)
Novel cytotoxic monotetrahydrofuranic Annonaceous acetogenins from Annona montana.,
Bioorg Med Chem, 2005
Pubmed ID: 15951184

String Representations

InChiKey (Click to copy)
RHCCRBHGFXGPHN-ORHBNBJWSA-N
InChi (Click to copy)
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-33(39)34-24-22-30(42-34)18-15-14-17-19-31(37)32(38)23-21-29(36)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)CC[C@@H](O)[C@H](O)CCCCC[C@H]2O[C@H]([C@@H](CCCCCCCCCCCCCC)O)CC2)C(=O)O[C@H]1C

Other Databases

PubChem CID
171120595

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