CHEBI:205873 - Aspergstrebetain

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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 Aspergstrebetain
ChEBI ID CHEBI:205873
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H31NO8
Net Charge 0
Average Mass 473.522
Monoisotopic Mass 473.20497
InChI InChI=1S/C25H31NO8/c1-11-13-10-22(4)15-17-33-20(30)25(15,26-19(29)24(6,34-17)18(22)28)23(13,5)9-8-12(21(2,3)31)14(11)16(27)32-7/h8,13,15,17,31H,9-10H2,1-7H3,(H,26,29)/t13-,15+,17+,22+,23-,24-,25-/m1/s1
InChIKey SNBDMLFNYYPOCN-KGFJRNEPSA-N
SMILES O=C1N[C@]23C(=O)O[C@H]4O[C@@]1(C(=O)[C@](C[C@H]5[C@]2(CC=C(C(O)(C)C)C(=C5C)C(=O)OC)C)(C)[C@@H]34)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Aspergstrebetain (CHEBI:205873) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
methyl (1S,2R,8R,10S,11S,12R,14R)-5-(2-hydroxypropan-2-yl)-2,7,10,14-tetramethyl-15,17,19-trioxo-13,18-dioxa-16-azapentacyclo[10.4.2.110,14.01,11.02,8]nonadeca-4,6-diene-6-carboxylate
Manual Xref Database
58196504 ChemSpider
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