Structure Database (LMSD)

Common Name
Montalicin A
Systematic Name
Synonyms
LM ID
LMPK03000080
Formula
C33H60O6
Exact Mass
Calculate m/z
552.43899
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)
WODXWQIGOUMEHH-ONILFDQGSA-N
InChi (Click to copy)
InChI=1S/C33H60O6/c1-3-4-5-6-7-8-9-10-14-17-20-29(35)31-22-23-32(39-31)30(36)21-18-15-12-11-13-16-19-28(34)25-27-24-26(2)38-33(27)37/h24,26,28-32,34-36H,3-23,25H2,1-2H3/t26-,28+,29+,30+,31+,32+/m0/s1
SMILES (Click to copy)
C1=C(C[C@H](O)CCCCCCCC[C@@H](O)[C@@H]2O[C@@H]([C@H](O)CCCCCCCCCCCC)CC2)C(=O)O[C@H]1C

Other Databases

PubChem CID
162943746

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 2
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 602.20
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 9.03
Molar Refractivity 160.64

Admin

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