Structure database (LMSD)

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LM IDLMPK03000020
Common NameAnnosquatin V
Systematic Name-
Synonyms-
Exact Mass
622.4809 (neutral)    Calculate m/z:
FormulaC37H66O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyUMFQCPCQZZESRF-MAWJODLHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-14-13-15-18-29-27-28(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
C1[C@H](O[C@H]([C@@H](O)CCCCCCCCCCCCC)C1)[C@@H](O)CC[C@H](O)[C@H]1O[C@H](CCCCCCC2=C[C@@H](OC2=O)C)CC1
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StatusActive
ReferencesEight New Cytotoxic Annonaceous Acetogenins From the Seeds of Annona Squamosa
Chin J Nat Med. 2019
DOI: 10.1016/S1875-5364(19)30032-9
PMID: 31076132
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