Structure database (LMSD)

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LM IDLMPK03000037
Common NameAnnopurpuricin B
Systematic Name-
Synonyms-
Exact Mass
622.4809 (neutral)    Calculate m/z:
FormulaC37H66O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyHVGXLTIZNHGPRU-DWYPGFRASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-11-14-17-30(38)20-21-32-22-23-35(43-32)36-25-24-34(44-36)33(40)19-16-13-10-12-15-18-31(39)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33-,34-,35-,36-/m0/s1
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SMILES
C1[C@@H]([C@H]2O[C@H]([C@@H](O)CCCCCCC[C@@H](O)CC3C(=O)O[C@@H](C)C=3)CC2)O[C@H](CC[C@@H](O)CCCCCCCCCCC)C1
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StatusActive
ReferencesCytotoxic Acetogenins from the Roots of Annona purpurea
Int J Mol Sci. 2019
DOI: 10.3390/ijms20081870
PMID: 31014011
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