Structure Database (LMSD)

Common Name
Muricin-I
Systematic Name
Synonyms
LM ID
LMPK03000077
Formula
C37H66O6
Exact Mass
Calculate m/z
606.48594
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)
New cytotoxic monotetrahydrofuran annonaceous acetogenins from Annona muricata.,
J Nat Prod, 2002
Pubmed ID: 11975482

String Representations

InChiKey (Click to copy)
SOGWLSYPOCAMCB-UXWXETMMSA-N
InChi (Click to copy)
InChI=1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32-,33?,34?,35+,36+/m0/s1
SMILES (Click to copy)
C1(CCCCCCCCCCCC[C@@H]2O[C@@H]([C@H](O)CCCCC(O)C(O)CC/C=C\CCCCC)CC2)C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID
10393904

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 668.76
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 10.37
Molar Refractivity 179.01

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Created at
17th Jun 2020
Updated at
17th Jun 2020