Structure Database (LMSD)

Common Name
delta,delta-Bigarcinoic acid
Systematic Name
Synonyms
LM ID
LMPR02020070
Status
Active
Exact Mass
Calculate m/z
850.53837
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
KYVZYZCIOZZMDQ-SPKLKURASA-N
InChi (Click to copy)
InChI=1S/C54H74O8/c1-35(21-13-25-39(5)51(57)58)17-11-19-37(3)23-15-29-53(9)31-27-43-47(45(55)33-41(7)49(43)61-53)48-44-28-32-54(10,62-50(44)42(8)34-46(48)56)30-16-24-38(4)20-12-18-36(2)22-14-26-40(6)52(59)60/h17-18,23-26,33-34,55-56H,11-16,19-22,27-32H2,1-10H3,(H,57,58)(H,59,60)/b35-17+,36-18+,37-23+,38-24+,39-25+,40-26+/t53-,54-/m1/s1
SMILES (Click to copy)
C1(C2C(=CC(=C3O[C@@](C)(CCC=23)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C(O)=O)\C)C)O)C(=CC(=C2O[C@@](C)(CCC=12)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C(O)=O)\C)C)O

References

Reference
Garcinoic Acids and a Benzophenone Derivative From the Seeds of Garcinia kola and Their Antibacterial Activities Against Oral Bacterial Pathogenic Organisms
J. Nat. Prod 2020
DOI: 10.1021/acs.jnatprod.9b01045
PMID: 32644811

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Garcinia kola (#469930)
Magnoliopsida (#3398)
Garcinoic Acids and a Benzophenone Derivative from the Seeds of Garcinia kola and Their Antibacterial Activities against Oral Bacterial Pathogenic Organisms.,
J Nat Prod, 2020
Pubmed ID: 32644811

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 4
Aromatic Rings 2
Rotatable Bonds 21
Van der Waals Molecular Volume 904.88
Topological Polar Surface Area 137.66
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 14.65
Molar Refractivity 253.63

Admin

Created at
10th Jul 2020
Updated at
10th Jul 2020