Structure Database (LMSD)

Common Name
Annocatalin
Systematic Name
Synonyms
LM ID
LMPK03000078
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 muricata (#13337)
Magnoliopsida (#3398)
New cytotoxic monotetrahydrofuran annonaceous acetogenins from Annona muricata.,
J Nat Prod, 2002
Pubmed ID: 11975482

String Representations

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

Other Databases

PubChem CID
171119268

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
17th Jun 2020
Updated at
17th Jun 2020