CHEBI:204977 - YM-254892

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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 YM-254892
ChEBI ID CHEBI:204977
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C47H71N7O15S
Net Charge 0
Average Mass 1006.180
Monoisotopic Mass 1005.47289
InChI InChI=1S/C47H71N7O15S/c1-23(2)38(57)35(50-33(56)22-70-15)46(64)69-39(24(3)4)36-44(62)54(13)37(29(9)66-14)47(65)67-28(8)34(49-30(10)55)45(63)68-32(21-31-19-17-16-18-20-31)43(61)53(12)26(6)40(58)48-25(5)42(60)52(11)27(7)41(59)51-36/h16-20,23-25,27-29,32,34-39,57H,6,21-22H2,1-5,7-15H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)/t25-,27-,28+,29+,32+,34-,35-,36-,37-,38+,39+/m0/s1
InChIKey ORHDNZASJAMTPD-JXBUMTBVSA-N
SMILES S(CC(=O)N[C@H](C(=O)O[C@@H]([C@@H]1NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C(N(C(=O)[C@H](OC([C@H]([C@H](OC([C@@H](N(C1=O)C)[C@H](OC)C)=O)C)NC(=O)C)=O)CC2=CC=CC=C2)C)=C)C)C)C)C(C)C)[C@H](O)C(C)C)C
Metabolite of Species Details
Chromobacterium (NCBI:txid535) 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 YM-254892 (CHEBI:204977) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylsulanylacetyl)amino]pentanoate
Manual Xref Database
8504105 ChemSpider
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