Structure Database (LMSD)

Common Name
Annosquacin-I
Systematic Name
Synonyms
LM ID
LMPK03000033
Status
Active
Exact Mass
Calculate m/z
622.480855
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
GHKXYVAVEAMUNF-SWWNTVRDSA-N
InChi (Click to copy)
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-12-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-10-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30?,31+,32-,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C(CC[C@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@H](CC2)[C@H](O)CCCCCCCC2C(=O)O[C@@H](C)C=2)CC1)C(O)CCCCCCCCCCC

References

Reference
Cytotoxic Bistetrahydrofuran Annonaceous Acetogenins From the Seeds of Annona Squamosa
J. Nat. Prod. 2011
DOI: 10.1021/np200708q
PMID: 22011319

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona squamosa (#301693)
Magnoliopsida (#3398)
Cytotoxic bistetrahydrofuran annonaceous acetogenins from the seeds of Annona squamosa.,
J Nat Prod, 2011
Pubmed ID: 22011319

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 667.83
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.15
Molar Refractivity 179.56

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Created at
7th Jun 2020
Updated at
7th Jun 2020