Structure Database (LMSD)

Common Name
gamma,delta-Bi-O-garcinoic acid
Systematic Name
Synonyms
LM ID
LMPR02020072
Formula
C55H76O8
Exact Mass
Calculate m/z
864.55402
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

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

String Representations

InChiKey (Click to copy)
RXOFSSKMMSCVSL-MWEOUSDPSA-N
InChi (Click to copy)
InChI=1S/C55H76O8/c1-36(22-14-26-40(5)52(57)58)18-12-20-38(3)24-16-30-54(10)32-28-45-35-46(34-42(7)49(45)62-54)61-51-47-29-33-55(11,63-50(47)44(9)43(8)48(51)56)31-17-25-39(4)21-13-19-37(2)23-15-27-41(6)53(59)60/h18-19,24-27,34-35,56H,12-17,20-23,28-33H2,1-11H3,(H,57,58)(H,59,60)/b36-18+,37-19+,38-24+,39-25+,40-26+,41-27+/t54-,55-/m1/s1
SMILES (Click to copy)
C1(OC2=CC(=C3O[C@@](C)(CCC3=C2)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C(O)=O)\C)C)C(=C(C)C(=C2O[C@@](C)(CCC=12)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C(O)=O)\C)C)O

Other Databases

PubChem CID
162672150

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 4
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 922.18
Topological Polar Surface Area 126.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 15.38
Molar Refractivity 257.78

Admin

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