Neomacrophorin III (CHEBI:211595)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:211595 - Neomacrophorin III

Default Structure

Take structure to advanced search

ChEBI ID	CHEBI:211595
ChEBI Name	Neomacrophorin III
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H38O7
Net Charge	0
Average Mass	462.583
Monoisotopic Mass	462.26175
SMILES	C=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[C@H](C)O)=CC2=O
InChI	InChI=1S/C26H38O7/c1-14-6-7-18-24(3,4)19(28)8-9-25(18,5)17(14)12-26-20(29)11-16(22(31)23(26)33-26)13-32-21(30)10-15(2)27/h11,15,17-19,22-23,27-28,31H,1,6-10,12-13H2,2-5H3/t15-,17-,18-,19+,22+,23-,25+,26+/m0/s1
InChIKey	NGHPKQFMKLMMHD-IBVHSBIOSA-N

Species of Metabolite	Component	Source	Comments
Trichodermaspecies 1212-03 (ncbitaxon:1421414)	-	DOI (10.1016/j.tet.2013.12.087)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Neomacrophorin III (CHEBI:211595) 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 (3S)-3-hydroxybutanoate