Structure Database (LMSD)

Common Name
24-epi-brassinolide
Systematic Name
(22R,23R)-2α,3α,22,23-tetrahydroxy-7a-homo-7-oxa-5α-ergostan-6-one
Synonyms
  • 24-epi-Brassinolide
LM ID
LMST01140002
Status
Active
Exact Mass
Calculate m/z
480.34509
Formula
Abbrev


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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

String Representations

InChiKey (Click to copy)
IXVMHGVQKLDRKH-QHBHMFGVSA-N
InChi (Click to copy)
InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1
SMILES (Click to copy)
C1C[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)[C@@]2(C)CC[C@@]3([H])[C@](COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]34C)([H])[C@@]21[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Vicia faba (#3906)
Magnoliopsida (#3398)
Identification of 24-Epibrassinolide in Bee Pollen of the Broad Bean, Vicia faba L.,
Chem Pharm Bull, 1987

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 493.62
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.82
Molar Refractivity 132.06

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Updated at
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