Structure Database (LMSD)

Common Name
Chinensen C
Systematic Name
2,5-dihydroxy-3-geranylgeranyl benzoic acid
Synonyms
LM ID
LMPR0104550002
Formula
C27H38O4
Exact Mass
Calculate m/z
426.27701
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Other diterpenoids [PR010455]

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

String Representations

InChiKey (Click to copy)
IHCSAEWEZQCKOP-FLPKSHQQSA-N
InChi (Click to copy)
InChI=1S/C27H38O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-23-17-24(28)18-25(26(23)29)27(30)31/h9,11,13,15,17-18,28-29H,6-8,10,12,14,16H2,1-5H3,(H,30,31)/b20-11+,21-13+,22-15+
SMILES (Click to copy)
C(/C(/C)=C/CC1=C(O)C(C(O)=O)=CC(O)=C1)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

Other Databases

PubChem CID
171116477

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 1
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 466.44
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 7.48
Molar Refractivity 128.84

Admin

Created at
21st Dec 2022
Updated at
21st Dec 2022