LIPID MAPS

Structure Database (LMSD)

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Common Name

Withacnistin

Systematic Name

5β,6β:22R,26-diepoxyergosta-18-acetoxy-4β-hydroxy-2,24-diene-1,26-dione

Synonyms

LM ID

LMST01160052

Formula

C₃₀H₄₀O₇

Exact Mass

Calculate m/z

512.277405

Sum Composition

ST 30:7;O7

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZQEYWCXMRUYTGT-ODBZFNPSSA-N

InChi (Click to copy)

InChI=1S/C30H40O7/c1-15-12-23(36-27(34)16(15)2)17(3)20-6-7-22-19-13-26-30(37-26)25(33)9-8-24(32)28(30,5)21(19)10-11-29(20,22)14-35-18(4)31/h8-9,17,19-23,25-26,33H,6-7,10-14H2,1-5H3/t17-,19+,20+,21-,22-,23+,25-,26+,28-,29-,30+/m0/s1

SMILES (Click to copy)

O1[C@@H]2C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@]5([H])CC(C)=C(C)C(=O)O5)[C@@]4(COC(C)=O)CC[C@]3([H])[C@]3(C(C=C[C@@H]([C@]132)O)=O)C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Acnistus arborescens (#362341)

Magnoliopsida (#3398)

Tumor inhibitors. XXXIX. Active principles of Acnistus arborescens. Isolation and structural and spectral studies of withaferin A and withacnistin.,
J Org Chem, 1969

Pubmed ID: 5357526