Structure Database (LMSD)

Common Name
Chinensen B
Systematic Name
2,5-dihydroxy-3-geranylgeranyl benzaldehyde
Synonyms
LM ID
LMPR0104550001
Formula
C27H38O3
Exact Mass
Calculate m/z
410.282095
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)
RVEBXKYJOIUWBD-FPFQZNTGSA-N
InChi (Click to copy)
InChI=1S/C27H38O3/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-17-26(29)18-25(19-28)27(24)30/h9,11,13,15,17-19,29-30H,6-8,10,12,14,16H2,1-5H3/b21-11+,22-13+,23-15+
SMILES (Click to copy)
C(/C(/C)=C/CC1=C(O)C(C([H])=O)=CC(O)=C1)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

Other Databases

PubChem CID
171116476

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 457.65
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.60
Molar Refractivity 127.27

Admin

Created at
21st Dec 2022
Updated at
27th Apr 2023