CHEBI:222868 - ADEP 1

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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 ADEP 1
ChEBI ID CHEBI:222868
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H50N6O8
Net Charge 0
Average Mass 718.852
Monoisotopic Mass 718.36901
InChI InChI=1S/C38H50N6O8/c1-6-7-8-9-13-18-32(45)40-28(21-27-15-11-10-12-16-27)34(47)41-29-23-52-38(51)31-20-24(2)22-44(31)35(48)25(3)39-33(46)26(4)42(5)37(50)30-17-14-19-43(30)36(29)49/h6-13,15-16,18,24-26,28-31H,14,17,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)/b7-6+,9-8+,18-13+/t24-,25+,26+,28+,29+,30+,31+/m1/s1
InChIKey ZGRSXMWWGUOTAO-VIEJTCJKSA-N
SMILES O=C1N2[C@H](C(=O)N([C@H](C(=O)N[C@@H](C)C(N3[C@H](C(OC[C@@H]1NC(=O)[C@@H](NC(=O)/C=C/C=C/C=C/C)CC4=CC=CC=C4)=O)C[C@@H](C)C3)=O)C)C)CCC2
Metabolite of Species Details
Streptococcus (NCBI:txid1301) 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 )
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ChEBI Ontology
Outgoing ADEP 1 (CHEBI:222868) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]octa-2,4,6-trienamide
Manual Xref Database
34450901 ChemSpider
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