LIPID MAPS

Structure Database (LMSD)

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Common Name

Neurolenin C

Systematic Name

Synonyms

LM ID

LMPR0103090043

Formula

C₂₀H₂₈O₇

Exact Mass

Calculate m/z

380.183505

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)

PBRMNFXOHFGVPZ-HVACLVPVSA-N

InChi (Click to copy)

InChI=1S/C20H28O7/c1-10(2)8-15(22)27-18-17(23)16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(18,5)25/h6-7,10-11,13,16-18,23,25H,4,8-9H2,1-3,5H3/b7-6-/t11-,13+,16-,17-,18+,20+/m0/s1

SMILES (Click to copy)

C1[C@@H](C)C=CC(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@H]2C(C(=O)O[C@H]12)=C

Other Databases

CHEBI ID

66622

PubChem CID

71306329

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 2

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 378.17

Topological Polar Surface Area 112.20

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 7

logP 2.46

Molar Refractivity 98.45

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Created at

29th Nov 2023

Updated at