Structure Database (LMSD)

Common Name
Gigantecin
Systematic Name
Synonyms
LM ID
LMPK03000023
Formula
C37H66O8
Exact Mass
Calculate m/z
638.47577
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
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)
MJCVLDFXXAHQOH-LORCHFPGSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

PubChem CID
171120270

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 676.62
Topological Polar Surface Area 131.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 9.41
Molar Refractivity 181.46

Admin

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