Structure database (LMSD)

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LM IDLMPK03000033
Common NameAnnosquacin-I
Systematic Name-
Synonyms-
Exact Mass
622.4809 (neutral)    Calculate m/z:
FormulaC37H66O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID56655644
CHEBI ID68968
InChIKeyGHKXYVAVEAMUNF-SWWNTVRDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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StatusActive
ReferencesCytotoxic Bistetrahydrofuran Annonaceous Acetogenins From the Seeds of Annona Squamosa
J. Nat. Prod. 2011
DOI: 10.1021/np200708q
PMID: 22011319
Calculated physicochemical properties (?):
 Heavy Atoms44Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
667.83Topological Polar
Surface Area
111.66Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP10.15Molar
Refractivity
179.56