Structure Database (LMSD)

Common Name
Chinensen A
Systematic Name
(S)-4-ethyl-1-geranylgeranyl malate
Synonyms
LM ID
LMPR0104010041
Status
Active
Exact Mass
Calculate m/z
432.32396
Formula
C27H44O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Acyclic diterpenoids [PR010401]

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

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

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

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