CHEBI:70527 - meliastatin 3

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name meliastatin 3
ChEBI ID CHEBI:70527
Definition A natural product found in Melia toosendan.
Stars This entity has been manually annotated by a third party.
Supplier Information ZINC000066156307
Download Molfile XML SDF
Formula C31H48O6
Net Charge 0
Average Mass 516.70920
Monoisotopic Mass 516.34509
InChI InChI=1S/C31H48O6/c1-27(2,37-35)15-9-10-19(26(34)36-8)25-22(32)18-31(7)21-11-12-23-28(3,4)24(33)14-16-29(23,5)20(21)13-17-30(25,31)6/h9,11,15,19-20,22-23,25,32,35H,10,12-14,16-18H2,1-8H3/b15-9+/t19-,20+,22+,23+,25-,29-,30+,31-/m1/s1
InChIKey UXDZXRKJSZVQHR-GEMWEJHDSA-N
SMILES [H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C)[C@@H](C\C=C\C(C)(C)OO)C(=O)OC
Metabolite of Species Details
Melia toosendan (NCBI:txid71608) Found in fruit (BTO:0000486). 95% ethanolic extract of dried fruits See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing meliastatin 3 (CHEBI:70527) has role metabolite (CHEBI:25212)
meliastatin 3 (CHEBI:70527) is a triterpenoid (CHEBI:36615)
Synonym Source
Methyl (13alpha,14beta,16beta,17alpha,23E)-25-hydroperoxy-16-hydroxy-3-oxolanosta-7,23-dien-21-oate ChEBI
Citation
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:cholestanoid(CHEBI:50401); ISA:bile acid(CHEBI:3098); ISA:3-oxo steroid(CHEBI:47788); ISA:3-oxo Delta(7)-steroid(CHEBI:71598); ISA:16beta-hydroxy steroid(CHEBI:17354); ISA:steroid(CHEBI:35341); ISA:cyclohexanones(CHEBI:23482); ISA:carboxylic ester(CHEBI:33308); ISA:secondary alcohol(CHEBI:35681); ISA:organic hydroxy compound(CHEBI:33822); ISA:peroxol(CHEBI:35924); ISA:monocarboxylic acid(CHEBI:25384); ISA:organonitrogen compound(CHEBI:35352); ISA:ether(CHEBI:25698);