LIPID MAPS

Structure Database (LMSD)

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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

Classification

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

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

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

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Created at

29th Nov 2023

Updated at