LIPID MAPS

Structure Database (LMSD)

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Common Name

Neurolenin B

Systematic Name

Synonyms

LM ID

LMPR0103090040

Formula

C₂₂H₃₀O₈

Exact Mass

Calculate m/z

422.19407

Status

Curated

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)

UVRIFAYGSSDVER-MBZNIOTRSA-N

InChi (Click to copy)

InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1

SMILES (Click to copy)

CC(C)CC(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)([C@@H]1OC(=O)C)O

Other Databases

CHEBI ID

66621

PubChem CID

49799795

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 2

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 418.92

Topological Polar Surface Area 118.27

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 8

logP 3.04

Molar Refractivity 108.00

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Created at

29th Nov 2023

Updated at