CHEBI:219999 - Stephensiolide B

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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 Stephensiolide B
ChEBI ID CHEBI:219999
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H51N5O9
Net Charge 0
Average Mass 613.753
Monoisotopic Mass 613.36868
InChI InChI=1S/C29H51N5O9/c1-7-9-10-11-12-13-21(37)32-24-18(6)43-29(42)23(17(5)8-2)34-27(40)22(16(3)4)33-26(39)20(15-36)30-25(38)19(14-35)31-28(24)41/h16-20,22-24,35-36H,7-15H2,1-6H3,(H,30,38)(H,31,41)(H,32,37)(H,33,39)(H,34,40)/t17-,18+,19+,20-,22+,23?,24-/m0/s1
InChIKey JZGSMCBRGCMNJV-VUPFHHMNSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)CCCCCCC)C(=O)N[C@@H](C(=O)N[C@H](C(N[C@@H](C(NC1[C@H](CC)C)=O)C(C)C)=O)CO)CO)C
Metabolite of Species Details
Serratiaspecies (in: enterobacteria) (NCBI:txid616) 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 Stephensiolide B (CHEBI:219999) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]octanamide
Manual Xref Database
78440657 ChemSpider
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