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CHEBI:190798 - Calamin

ChEBI IDCHEBI:190798
ChEBI NameCalamin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H36O10
Net Charge0
Average Mass520.575
Monoisotopic Mass520.23085
SMILES[H][C@]12CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@]4([H])O[C@@]34[C@]1(C)C(O)C(=O)[C@@]([H])(C(C)(C)O)[C@]2(C)C(O)CC(=O)OC
InChIInChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14-,15?,18+,19?,20+,21-,24+,25+,26+,27-/m1/s1
InChIKeyDQSNUOLMAKKASD-QTSMKSROSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) root (BTO:0001188) MetaboLights (MTBLS4362)
ChEBI Ontology
Outgoing Relation(s)
Calamin (CHEBI:190798) is a steroid lactone (CHEBI:26766)
IUPAC Name 
methyl 3-[(1R,2S,5R,6R,7R,10S,11S,14S)-11-(uran-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate
Manual XrefsDatabases
103883570ChemSpider