Structure Database (LMSD)

Common Name
Muricenin
Systematic Name
Synonyms
LM ID
LMPK03000072
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 muricata (#13337)
Magnoliopsida (#3398)
Isolation of three new annonaceous acetogenins from Graviola fruit (Annona muricata) and their anti-proliferation on human prostate cancer cell PC-3.,
Bioorg Med Chem Lett, 2016
Pubmed ID: 27499453

String Representations

InChiKey (Click to copy)
DBOZPVVTYAUEJV-ZFLUTHKMSA-N
InChi (Click to copy)
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-16-18-21-32(39)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14+/t29-,31?,32-,33-,34-,35-,36-/m0/s1
SMILES (Click to copy)
C1=C(C[C@H](CCCCCC(O)CC[C@H](O)[C@H]2O[C@H]([C@@H](O)CC/C=C/CCCCCCCCCCCC)CC2)O)C(=O)O[C@H]1C

Other Databases

PubChem CID
155546225

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 677.55
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 9.62
Molar Refractivity 180.91

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Created at
11th Jun 2020
Updated at
11th Jun 2020