Structure Database (LMSD)

Common Name
Squamocin-P
Systematic Name
Synonyms
LM ID
LMPK03000074
Formula
C37H66O8
Exact Mass
Calculate m/z
638.47577
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)
Three new antitumor annonaceous acetogenins from the seeds of Annona squamosa.,
Nat Prod Res, 2017
Pubmed ID: 28064519

String Representations

InChiKey (Click to copy)
XGASQOZOKVWYPV-WDBKGIMISA-N
InChi (Click to copy)
InChI=1S/C37H66O8/c1-3-4-5-6-8-12-15-18-29(38)25-31(40)33-20-22-35(44-33)36-23-21-34(45-36)32(41)26-30(39)19-16-13-10-7-9-11-14-17-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29?,30?,31-,32+,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C1(CCCCCCCCCC(O)C[C@@H](O)[C@H]2CC[C@@H](O2)[C@@H]2O[C@@H]([C@@H](O)CC(O)CCCCCCCCC)CC2)C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID
171121156

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 676.62
Topological Polar Surface Area 131.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 9.41
Molar Refractivity 181.46

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Created at
16th Jun 2020
Updated at
16th Jun 2020