Structure Database (LMSD)

Common Name
Steviol
Systematic Name
Kaur-16-en-18-oic acid
Synonyms
LM ID
LMPR01040120
Status
Active
Exact Mass
Calculate m/z
318.219495
Formula
C20H30O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

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

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

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

Admin

Created at
22nd Apr 2021
Updated at
22nd Apr 2021