Structure Database (LMSD)

O O O OH O O
Common Name
Neurolenin A
Systematic Name
Synonyms
LM ID
LMPR0103090041
Formula
C20H28O6
Exact Mass
Calculate m/z
364.18859
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Germacrane sesquiterpenoids [PR010309]

String Representations

InChiKey (Click to copy)
ZGBPQHPXBVYXCV-IJZJBVBSSA-N
InChi (Click to copy)
InChI=1S/C20H28O6/c1-11(2)8-17(22)25-15-10-20(5,24)16(21)7-6-12(3)9-14-18(15)13(4)19(23)26-14/h6-7,11-12,14-15,18,24H,4,8-10H2,1-3,5H3/b7-6-/t12-,14+,15+,18-,20-/m0/s1
SMILES (Click to copy)
C1[C@@H](C)C=CC(=O)[C@@](C)(O)C[C@@H](OC(=O)CC(C)C)[C@H]2C(C(=O)O[C@H]12)=C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Neurolaena (#183055)
Magnoliopsida (#3398)
Sesquiterpene lactones from neurolaena oaxacana,
J Nat Prod, 1999
Pubmed ID: 10479310

Other Databases

CHEBI ID
66620
PubChem CID
71306326

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 2
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 369.38
Topological Polar Surface Area 91.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.21
Molar Refractivity 96.55

Admin

Created at
29th Nov 2023
Updated at
29th Nov 2023