Structure Database (LMSD)

Common Name
Annosquatin V
Systematic Name
Synonyms
LM ID
LMPK03000020
Formula
C37H66O7
Exact Mass
Calculate m/z
622.480855
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Helleborus lividus (#171890)
Magnoliopsida (#3398)
Eight new cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Chin J Nat Med, 2019
Pubmed ID: 31076132

String Representations

InChiKey (Click to copy)
UMFQCPCQZZESRF-MAWJODLHSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

PubChem CID
171119281

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 667.83
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.15
Molar Refractivity 179.56

Admin

Created at
6th Jun 2020
Updated at
6th Jun 2020