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
C54H74O8
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin E [PR0202]

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