CHEBI:180809 - 28-Homobrassinolide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 28-Homobrassinolide
ChEBI ID CHEBI:180809
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H50O6
Net Charge 0
Average Mass 494.713
Monoisotopic Mass 494.36074
InChI InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1
InChIKey HJIKODJJEORHMZ-NNPZUXBVSA-N
SMILES O1C[C@]2([C@]3([C@@]([C@](CC3)([C@@H]([C@@H](O)[C@H](O)[C@H](C(C)C)CC)C)[H])(CC[C@@]2([C@@]4([C@](C[C@H](O)[C@H](O)C4)(C1=O)[H])C)[H])C)[H])[H]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
ChEBI Ontology
Outgoing 28-Homobrassinolide (CHEBI:180809) is a brassinosteroid (CHEBI:22921)
IUPAC Name
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
Manual Xref Database
9213514 ChemSpider
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Registry Number Type Source
74174-44-0 CAS Registry Number ChemIDplus