Structure database (LMSD)

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LM IDLMST01140002
Common Name24-epi-brassinolide
Systematic Name(22R,23R)-2α,3α,22,23-tetrahydroxy-7a-homo-7-oxa-5α-ergostan-6-one
Synonyms24-epi-Brassinolide
Exact Mass
480.3451 (neutral)    Calculate m/z:
FormulaC28H48O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBrassinolides and derivatives [ST0114]
PubChem CID443055
KEGG IDC11049
HMDB IDHMDB0034081
CHEBI ID27722
CAYMAN ID20337
InChIKeyIXVMHGVQKLDRKH-QHBHMFGVSA-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-/m1/s1
SMILESC1C[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@](C
OC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]34C)([H])[C@@]21[H]
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