CHEBI:223094 - Ansatrienin A2

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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 Ansatrienin A2
ChEBI ID CHEBI:223094
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H46N2O8
Net Charge 0
Average Mass 610.748
Monoisotopic Mass 610.32542
InChI InChI=1S/C34H46N2O8/c1-7-21(2)33(41)35-24(5)34(42)44-29-17-12-10-8-9-11-16-27(43-6)20-30(38)36-28-19-26(37)18-25(32(28)40)15-13-14-22(3)31(39)23(29)4/h8-12,14,16,18-19,21,23-24,27,29,31,39H,7,13,15,17,20H2,1-6H3,(H,35,41)(H,36,38)/b9-8+,12-10-,16-11+,22-14+/t21-,23+,24-,27-,29-,31-/m0/s1
InChIKey JFTBOCROFWRVMA-YDTABVOZSA-N
SMILES O=C1NC=2C(=O)C(=CC(C2)=O)CCC=C([C@H](O)[C@H](C)[C@H](CC=CC=CC=C[C@@H](C1)OC)OC(=O)[C@@H](NC(=O)[C@H](CC)C)C)C
Metabolite of Species Details
Streptomyces collinus (NCBI:txid42684) See: PubMed
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 Ansatrienin A2 (CHEBI:223094) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name
[(5R,6E,8E,10Z,13S,14S,15R,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2S)-2-[[(2S)-2-methylbutanoyl]amino]propanoate
Manual Xref Database
78443058 ChemSpider
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