Structure Database (LMSD)

O OH HO O
Common Name
S-Chinensen G
Systematic Name
2''-(5-hydroxy-3S'-methyl-3'-geranylgeranyl-2H-chromen-1-yl)acetic acid
Synonyms
LM ID
LMPR02020088
Formula
C28H38O4
Exact Mass
Calculate m/z
438.27701
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
TWIPKYYPDRSCKC-XITLJRMFSA-N
InChi (Click to copy)
InChI=1S/C28H38O4/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-15-28(5)16-14-23-17-25(29)18-24(19-26(30)31)27(23)32-28/h9,11,13-14,16-18,29H,6-8,10,12,15,19H2,1-5H3,(H,30,31)/b21-11+,22-13+/t28-/m0/s1
SMILES (Click to copy)
C1(CC(=O)O)=CC(O)=CC2C=C[C@](C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)OC1=2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhus chinensis (#289753)
Magnoliopsida (#3398)
Nine geranylgeranylated derivatives isolated from the roots of Rhus chinensis Mill.,
Phytochemistry, 2023
Pubmed ID: 36379319

Other Databases

PubChem CID
171116483

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 2
Aromatic Rings 1
Rotatable Bonds 11
Van der Waals Molecular Volume 471.38
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.67
Molar Refractivity 132.67

Admin

Created at
21st Dec 2022
Updated at
15th May 2023