EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:202011 - Neomacrophorin II

Default Structure
ChEBI IDCHEBI:202011
ChEBI NameNeomacrophorin II
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H38O8
Net Charge0
Average Mass478.582
Monoisotopic Mass478.25667
SMILESC=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(COC(=O)[C@H](O)[C@H](C)O)=CC2=O
InChIInChI=1S/C26H38O8/c1-13-6-7-17-24(3,4)18(28)8-9-25(17,5)16(13)11-26-19(29)10-15(21(31)22(26)34-26)12-33-23(32)20(30)14(2)27/h10,14,16-18,20-22,27-28,30-31H,1,6-9,11-12H2,2-5H3/t14-,16-,17-,18+,20+,21+,22-,25+,26+/m0/s1
InChIKeySNMWIYQJPOFTRL-SQAHTOPUSA-N
Species of MetaboliteComponentSourceComments
Trichodermaspecies 1212-03 (ncbitaxon:1421414) - DOI (10.1016/j.tet.2013.12.087)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Neomacrophorin II (CHEBI:202011) is a 3-hydroxy carboxylic acid (CHEBI:61355)
IUPAC Name 
[(1S,2R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (2R,3S)-2,3-dihydroxybutanoate
Manual XrefsDatabases
128438320ChemSpider