Structure Database (LMSD)

Common Name
Brassinolide
Systematic Name
2α,3α,22R,23R-tetrahydroxy-6,7-seco-5-campestano-6,7-lactone
Synonyms
  • 2alpha-3alpha,22R,23R-tetrahydroxy-24-methyl-6,7-s-5alpha-cholestano-6,7-lactone
LM ID
LMST01140001
Status
Active
Exact Mass
Calculate m/z
480.34509
Formula
C28H48O6
Abbrev
ST 28:1;O6
Show lipids differing only in stereochemistry/bond geometry
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Brassinolides and derivatives [ST0114]

String Representations

InChiKey (Click to copy)
IXVMHGVQKLDRKH-KNBKMWSGSA-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+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])COC(=O)[C@@]2([H])C[C@H](O)[C@@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Brassica napus (#3708)
Magnoliopsida (#3398)
Brassinolide, a plant growth-promoting steroid isolated from Brassica napus pollen,
Nature, 1979

Other Databases

Wikipedia
Brassinolide
KEGG ID
C08814
CHEBI ID
28277
PubChem CID
115196
Cayman ID
21594

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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Created at
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Updated at
15th Dec 2020