CHEBI:210268 - WS9326A

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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 WS9326A
ChEBI ID CHEBI:210268
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C54H68N8O13
Net Charge 0
Average Mass 1037.181
Monoisotopic Mass 1036.49058
InChI InChI=1S/C54H68N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9-25,28,31-33,39-42,46-47,63-65H,7-8,26-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b17-10-,25-22+,43-28+/t32-,33+,39-,40+,41-,42-,46-,47-/m0/s1
InChIKey BVVWVQZZLUNSNV-QMXPZCTJSA-N
SMILES O=C/1N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(N[C@H](C(O[C@@H]([C@@H](C(N(\C1=C\C2=CC=C(O)C=C2)C)=O)NC(=O)/C=C/C3=C(C=CC=C3)/C=C\CCC)C)=O)CO)=O)[C@@H](O)C)CC4=CC=CC=C4)CC(C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: DOI
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 WS9326A (CHEBI:210268) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enamide
Manual Xref Database
5293357 ChemSpider
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