Structure Database (LMSD)

Common Name
Withaminimin
Systematic Name
15α-acetoxy-5α,6β,14α-trihydroxy-1-oxo-witha2,16,24-trien-26,22-olide
Synonyms
LM ID
LMST01160043
Formula
C30H40O8
Exact Mass
Calculate m/z
528.27232
Sum Composition
ST 30:7;O8
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Withanolides and derivatives [ST0116]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Physalis minima (#304153)
Magnoliopsida (#3398)
Withaminimin, a withanolide from Physalis minima,
Phytochemistry, 1987

String Representations

InChiKey (Click to copy)
REOWXEUUAXLCRM-DTRRUJLXSA-N
InChi (Click to copy)
InChI=1S/C30H40O8/c1-15-12-22(38-26(34)16(15)2)17(3)20-14-25(37-18(4)31)30(36)21-13-24(33)29(35)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,33,35-36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(O)CC=CC(=O)[C@]3(C)[C@@]1([H])CC[C@]1(C)C([C@@](C)([H])[C@H]3CC(C)=C(C)C(=O)O3)=C[C@H](OC(=O)C)[C@@]21O)[H]

Other Databases

PubChem CID
14216306

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 520.24
Topological Polar Surface Area 132.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 4.37
Molar Refractivity 139.95

Admin

Created at
28th Sep 2021
Updated at
28th Sep 2021