Structure Database (LMSD)

Common Name
Squamocin
Systematic Name
Synonyms
LM ID
LMPK03000012
Formula
C37H66O7
Exact Mass
Calculate m/z
622.480855
Status
Curated
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 squamosa (#301693)
Magnoliopsida (#3398)
Natural substances (acetogenins) from the family Annonaceae are powerful inhibitors of mitochondrial NADH dehydrogenase (Complex I).,
Biochem J, 1994
Pubmed ID: 8037664

String Representations

InChiKey (Click to copy)
DAEFUOXKPZLQMM-KEOPWTRKSA-N
InChi (Click to copy)
InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(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)
C1[C@H]([C@H]2O[C@@H]([C@H](O)CCCCCCCCCCCCC3C(=O)OC(C)C=3)CC2)O[C@@H]([C@@H](O)CCC[C@@H](O)CCCCCC)C1

Other Databases

PubChem CID
42607503

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
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Updated at
9th May 2022