Structure database (LMSD)

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LM IDLMPK03000031
Common NameSquamocin-IV
Systematic Name-
Synonyms-
Exact Mass
622.4809 (neutral)    Calculate m/z:
FormulaC37H66O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyAIJZWALQDALSSX-AMLIZLLNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-21-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-17-16-20-30(38)19-15-14-18-29-27-28(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@H](O)([C@H]1O[C@@H](CC1)[C@@H]1O[C@H](CC1)[C@H](O)CCCCC(O)CCCCC1C(=O)O[C@@H](C)C=1)CCCCCCCCCCCCC
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StatusActive
ReferencesThree cytotoxic Annonaceous acetogenins from the seeds of Annona squamosa
Phytochem. Letts. 2016
DOI: 10.1016/j.phytol.2016.03.006
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