Structure database (LMSD)

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LM IDLMST01140001
Common NameBrassinolide (W)
Systematic Name2α,3α,22R,23R-tetrahydroxy-6,7-seco-5-campestano-6,7-lactone
Synonyms-
Exact Mass
480.3451 (neutral)    Calculate m/z:
FormulaC28H48O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBrassinolides and derivatives [ST0114]
PubChem CID115196
CHEBI ID28277
CAYMAN ID21594
InChIKeyIXVMHGVQKLDRKH-KNBKMWSGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-2
2(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
SMILESC1[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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
493.62Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP4.82Molar
Refractivity
132.06