Structure database (LMSD)

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LM IDLMPK03000023
Common NameGigantecin
Systematic Name-
Synonyms-
Exact Mass
638.4758 (neutral)    Calculate m/z:
FormulaC37H66O8
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyMJCVLDFXXAHQOH-LORCHFPGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-12-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29?,30+,31-,32-,33-,34-,35-,36-/m0/s1
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SMILES
C1[C@H](O[C@H]([C@@H](O)CCCCCCCCCCCC)C1)[C@@H](O)CC[C@H](O)[C@H]1O[C@@H](CC1)CCCCCC(O)CC1=C[C@@H](OC1=O)C
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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 Atoms45Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
676.62Topological Polar
Surface Area
131.89Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP9.41Molar
Refractivity
181.46