EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:206793 - 16alpha,24,25-trihydroxy-24-(hydroxymethyl)-3,4-secolanosta-4(29),7,9(11)-triene-3,21-dioic acid

Default Structure
ChEBI IDCHEBI:206793
ChEBI Name16alpha,24,25-trihydroxy-24-(hydroxymethyl)-3,4-secolanosta-4(29),7,9(11)-triene-3,21-dioic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O8
Net Charge0
Average Mass548.717
Monoisotopic Mass548.33492
SMILESC=C(C)[C@H]1CC=C2C(=CC[C@@]3(C)[C@H]([C@H](CCC(O)(CO)C(C)(C)O)C(=O)O)[C@@H](O)C[C@]23C)[C@]1(C)CCC(=O)O
InChIInChI=1S/C31H48O8/c1-18(2)20-8-9-22-21(28(20,5)13-12-24(34)35)11-14-29(6)25(23(33)16-30(22,29)7)19(26(36)37)10-15-31(39,17-32)27(3,4)38/h9,11,19-20,23,25,32-33,38-39H,1,8,10,12-17H2,2-7H3,(H,34,35)(H,36,37)/t19-,20+,23-,25+,28+,29-,30+,31?/m0/s1
InChIKeyPQWJLGGQKKWKGV-BHDUSPHASA-N
Species of MetaboliteComponentSourceComments
Wolfiporia cocos (ncbitaxon:81056) - PubMed (31180673)
ChEBI Ontology
Outgoing Relation(s)
16alpha,24,25-trihydroxy-24-(hydroxymethyl)-3,4-secolanosta-4(29),7,9(11)-triene-3,21-dioic acid (CHEBI:206793) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S)-2-[(2S,3S,3aS,6R,7R,9bS)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-5-(hydroxymethyl)-6-methylheptanoic acid