LIPID MAPS

Structure Database (LMSD)

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Common Name

Steviol

Systematic Name

Kaur-16-en-18-oic acid

Synonyms

LM ID

LMPR01040120

Formula

C₂₀H₃₀O₃

Exact Mass

Calculate m/z

318.219496

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

View studies deposited in Metabolomics Workbench in which this molecule has been identified

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Stevia rebaudiana (#55670)

Magnoliopsida (#3398)

Steviol glycosides: chemical diversity, metabolism, and function.,
J Nat Prod, 2013

Pubmed ID: 23713723

DOI: 10.1021/np400203b

String Representations

InChiKey (Click to copy)

QFVOYBUQQBFCRH-VQSWZGCSSA-N

InChi (Click to copy)

InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1

SMILES (Click to copy)

[C@@]123CC([C@](O)(CC[C@@]1([H])[C@]1(C)CCC[C@@](C)(C(O)=O)[C@@]1([H])CC2)C3)=C

Other Databases

CHEBI ID

145024

PubChem CID

452967

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 4

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 326.21

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 4.44

Molar Refractivity 89.42

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Created at

22nd Apr 2021

Updated at