Structure Database (LMSD)

Common Name
Chinensen A
Systematic Name
(S)-4-ethyl-1-geranylgeranyl malate
Synonyms
LM ID
LMPR0104010041
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
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]
Acyclic diterpenoids [PR010401]

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)
FAFCIHZTWSYNPD-XGFSHDBPSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-8-30-27(29)25(7)20-26(28)31-19-18-24(6)17-11-16-23(5)15-10-14-22(4)13-9-12-21(2)3/h12,14,16,18,25H,8-11,13,15,17,19-20H2,1-7H3/b22-14+,23-16+,24-18+/t25-/m0/s1
SMILES (Click to copy)
C(/C(/C)=C/COC(=O)C[C@H](C)C(=O)OCC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

Other Databases

PubChem CID
171116475

Calculated Physicochemical Properties

Heavy Atoms 31
Rings
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 494.98
Topological Polar Surface Area 52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 7.83
Molar Refractivity 130.76

Admin

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