EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:207654 - Myrotheside D

Default Structure
ChEBI IDCHEBI:207654
ChEBI NameMyrotheside D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H58O8
Net Charge0
Average Mass630.863
Monoisotopic Mass630.41317
SMILESCO[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]2C[C@@H](C(C)C)[C@]3(C)CC[C@@]4(C)[C@H]5C(=CC[C@]4(C)[C@@H]23)[C@]23CC[C@@H]4OC2O[C@H]5C[C@H]3C4(C)C)O[C@@H]1CO
InChIInChI=1S/C37H58O8/c1-18(2)20-15-22(42-31-28(40)27(39)29(41-8)23(17-38)43-31)30-34(20,5)13-14-35(6)26-19(9-11-36(30,35)7)37-12-10-25-33(3,4)24(37)16-21(26)44-32(37)45-25/h9,18,20-32,38-40H,10-17H2,1-8H3/t20-,21-,22+,23+,24-,25-,26-,27+,28-,29+,30-,31-,32?,34-,35-,36+,37-/m0/s1
InChIKeyXDZGAPDYKNIJGJ-RJRNARIXSA-N
Species of MetaboliteComponentSourceComments
Myrothecium inundatum (ncbitaxon:110576) - PubMed (30780164)
ChEBI Ontology
Outgoing Relation(s)
Myrotheside D (CHEBI:207654) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S,3S,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-[[(1S,2S,3S,6S,7S,9R,10S,11R,15R,18S,23S)-3,6,11,24,24-pentamethyl-7-propan-2-yl-19,21-dioxaheptacyclo[16.3.3.02,14.03,11.06,10.015,20.015,23]tetracos-13-en-9-yl]oxy]oxane-3,4-diol