Structure Database (LMSD)

Common Name
Squamocin-I
Systematic Name
Synonyms
LM ID
LMPK03000026
Formula
C35H62O7
Exact Mass
Calculate m/z
594.449555
Status
Active
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
Annona squamosa (#301693)
Magnoliopsida (#3398)
Four cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Nat Prod Res, 2016
Pubmed ID: 26181648

String Representations

InChiKey (Click to copy)
XCBIXTFBNHKFKM-XDBACSEOSA-N
InChi (Click to copy)
InChI=1S/C35H62O7/c1-3-4-5-6-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-7-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29-,30+,31+,32+,33+,34+/m0/s1
SMILES (Click to copy)
C1[C@H]([C@@H]2O[C@H](CC2)[C@@H](CCCCCCCCC[C@@H](O)CC2C(=O)O[C@@H](C)C=2)O)O[C@@H]([C@@H](O)CCCCCCCCC)C1

Other Databases

PubChem CID
171121152

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 3
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 633.23
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 9.37
Molar Refractivity 170.32

Admin

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