Structure Database (LMSD)

H H O O O O O H H H
Common Name
Minabeolide-2
Systematic Name
3-oxo-18-acetoxywitha-1,4,24-trienolide
Synonyms
LM ID
LMST01160003
Formula
C29H38O5
Exact Mass
Calculate m/z
466.271925
Sum Composition
ST 29:7;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BBBNKLKUMVVLJN-XREBIDTMSA-N
InChi (Click to copy)
InChI=1S/C29H38O5/c1-16-14-26(33-27(32)17(16)2)18(3)23-8-9-25-22-7-6-20-15-21(31)10-12-28(20,5)24(22)11-13-29(23,25)34-19(4)30/h10,12,15,18,22-26H,6-9,11,13-14H2,1-5H3/t18-,22+,23+,24-,25-,26?,28-,29-/m0/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(OC(=O)C)[C@@]([H])([C@@](C)([H])C3CC(C)=C(C)C(=O)O3)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Paraminabea (#361171)
Anthozoa (#6101)
Minabeolides: a group of withanolides from a soft coral, Minabea sp,
J Org Chem, 1988

Other Databases

PubChem CID
52931500

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 476.57
Topological Polar Surface Area 71.74
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.07
Molar Refractivity 129.56

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Updated at
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