CHEBI:202011 - Neomacrophorin II

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Neomacrophorin II
ChEBI ID CHEBI:202011
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H38O8
Net Charge 0
Average Mass 478.582
Monoisotopic Mass 478.25667
InChI InChI=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
InChIKey SNMWIYQJPOFTRL-SQAHTOPUSA-N
SMILES O=C1C=C([C@@H](O)[C@H]2[C@@]1(O2)C[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)COC(=O)[C@H](O)[C@@H](O)C
Metabolite of Species Details
Trichodermaspecies 1212-03 (NCBI:txid1421414) See: DOI
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
128438320 ChemSpider
View more database links