CHEBI:200904 - WAP-8294Ax13

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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 WAP-8294Ax13
ChEBI ID CHEBI:200904
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C74H113N17O21
Net Charge 0
Average Mass 1576.816
Monoisotopic Mass 1575.82969
InChI InChI=1S/C74H113N17O21/c1-39(2)17-14-20-44-34-57(95)81-54(38-93)70(107)89-60(62(99)63(78)100)72(109)88-53(37-92)64(101)79-30-27-58(96)90(7)55(32-42-18-10-9-11-19-42)71(108)87-50(31-40(3)4)67(104)82-47(23-15-28-75)65(102)83-48(25-26-59(97)98)66(103)86-52(35-56(77)94)69(106)85-51(33-43-36-80-46-22-13-12-21-45(43)46)68(105)84-49(24-16-29-76)73(110)91(8)61(41(5)6)74(111)112-44/h9-13,18-19,21-22,36,39-41,44,47-55,60-62,80,92-93,99H,14-17,20,23-35,37-38,75-76H2,1-8H3,(H2,77,94)(H2,78,100)(H,79,101)(H,81,95)(H,82,104)(H,83,102)(H,84,105)(H,85,106)(H,86,103)(H,87,108)(H,88,109)(H,89,107)(H,97,98)
InChIKey AAAKRYIEEWIEMB-UHFFFAOYSA-N
SMILES O=C1OC(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)N(C(C(=O)NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(N(C1C(C)C)C)=O)CCCN)=O)CC=2C3=C(C=CC=C3)NC2)=O)CC(=O)N)=O)CCC(=O)O)=O)CCCN)=O)CC(C)C)CC4=CC=CC=C4)C)CO)C(O)C(=O)N)CO)CCCC(C)C
Metabolite of Species Details
Lysobacterspecies (NCBI:txid72226) 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 WAP-8294Ax13 (CHEBI:200904) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[34-(2-amino-1-hydroxy-2-oxoethyl)-12-(2-amino-2-oxoethyl)-6,18-bis(3-aminopropyl)-24-benzyl-31,37-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-41-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36,39-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,29,32,35,38-dodecazacyclohentetracont-15-yl]propanoic acid
Manual Xref Database
78444631 ChemSpider
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