Structure Database (LMSD)

Common Name
Withaperuvin C
Systematic Name
17S,20S,22R-6β,14α,17β,20α-tetrahydroxy-1-oxo-ergosta-2,4,24-trienolide
Synonyms
LM ID
LMST01160033
Status
Active
Exact Mass
Calculate m/z
486.261755
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
IBJZGHYOMSKIJB-TWLFGGHSSA-N
InChi (Click to copy)
InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)19-14-20(29)18-7-6-8-21(30)25(18,4)17(19)9-10-24(27,28)3/h6-8,17,19-20,22,29,32-34H,9-14H2,1-5H3/t17-,19+,20+,22+,24-,25+,26-,27+,28-/m0/s1
SMILES (Click to copy)
C1(=O)C=CC=C2[C@H](O)C[C@@]3([H])[C@]4(O)CC[C@@](O)([C@](O)(C)[C@]5([H])OC(=O)C(C)=C(C)C5)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Reference
Structures of Withaperuvin B and C, Withanolides of Physalis peruviana Roots
Heterocycles 1970
DOI: 10.3987/R-1982-01-0037

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Physalis peruviana (#126903)
Magnoliopsida (#3398)
Structures of Withaperuvin B and C, Withanolides of Physalis peruviana Roots,
Heterocycles, 1970

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 479.49
Topological Polar Surface Area 126.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.95
Molar Refractivity 130.47

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Created at
17th Feb 2021
Updated at
17th Feb 2021