LIPID MAPS

Structure Database (LMSD)

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Common Name

Tutin

Systematic Name

Synonyms

LM ID

LMPR0103540004

Formula

C₁₅H₁₈O₆

Exact Mass

Calculate m/z

294.11034

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Austrobuxus (#256808)

Magnoliopsida (#3398)

Isolation of Picrotoxanes from Austrobuxus carunculatus Using Taxonomy-Based Molecular Networking.,
J Nat Prod, 2020

Pubmed ID: 33016067

String Representations

InChiKey (Click to copy)

CCAZWUJBLXKBAY-ULZPOIKGSA-N

InChi (Click to copy)

InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1

SMILES (Click to copy)

[C@]12(C)[C@]3(OC3)[C@@H]3O[C@@H]3[C@@]1(O)[C@H]1C(=O)O[C@@H]([C@H]2O)[C@H]1C(=C)C

Other Databases

KEGG ID

C09570

CHEBI ID

9783

PubChem CID

75729

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 5

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 253.72

Topological Polar Surface Area 93.89

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 6

logP 1.39

Molar Refractivity 71.64

Admin

Created at

6th Oct 2020

Updated at