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CHEBI:207638 - Myrotheol A

Default Structure
ChEBI IDCHEBI:207638
ChEBI NameMyrotheol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O4
Net Charge0
Average Mass470.694
Monoisotopic Mass470.33961
SMILESCC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]12CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3OC2=O
InChIInChI=1S/C30H46O4/c1-16(2)18-14-19(31)24-27(18,5)12-13-28(6)23-17(8-10-29(24,28)7)30-11-9-22(32)26(3,4)21(30)15-20(23)34-25(30)33/h8,16,18-24,31-32H,9-15H2,1-7H3/t18-,19+,20-,21-,22-,23-,24-,27-,28-,29+,30-/m0/s1
InChIKeyXTDZPDYSGQYQSB-ALVNHYKLSA-N
Species of MetaboliteComponentSourceComments
Myrothecium inundatum (ncbitaxon:110576) - PubMed (30780164)
ChEBI Ontology
Outgoing Relation(s)
Myrotheol A (CHEBI:207638) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one