Structure database (LMSD)

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LM IDLMPK03000041
Common NameGoniocin
Systematic Name-
Synonyms-
Exact Mass
620.4652 (neutral)    Calculate m/z:
FormulaC37H64O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID11104100
InChIKeyQOHIAVFHDGKALR-UNIHDILDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)32-21-22-35(43-32)36-24-23-34(44-36)33-20-19-30(42-33)17-14-12-13-16-29(38)26-28-25-27(2)41-37(28)40/h25,27,29-36,38-39H,3-24,26H2,1-2H3/t27-,29+,30-,31+,32+,33+,34+,35+,36+/m0/s1
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SMILES
C1=C(C[C@H](O)CCCCC[C@H]2CC[C@@H](O2)[C@H]2CC[C@@H](O2)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCC)C(=O)O[C@H]1C
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StatusActive
ReferencesGoniocin from Goniothalamus giganteus: The first tri-THF annonaceous acetogenin
Tetrahedron Letts 1994
DOI: 10.1016/S0040-4039(00)73501-5
Calculated physicochemical properties (?):
 Heavy Atoms44Rings4Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
655.47Topological Polar
Surface Area
102.73Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP10.45Molar
Refractivity
178.11