CHEBI:222785 - Empedopeptin

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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 Empedopeptin
ChEBI ID CHEBI:222785
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C49H79N11O19
Net Charge 0
Average Mass 1126.229
Monoisotopic Mass 1125.55537
InChI InChI=1S/C49H79N11O19/c1-2-3-4-5-6-7-8-9-10-14-26-23-33(64)58-20-12-16-30(58)40(68)54-28(24-61)44(72)59-21-13-17-31(59)41(69)53-27(15-11-19-52-49(50)51)39(67)56-34(37(65)46(74)75)42(70)55-29(25-62)45(73)60-22-18-32(63)36(60)43(71)57-35(48(78)79-26)38(66)47(76)77/h26-32,34-38,61-63,65-66H,2-25H2,1H3,(H,53,69)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,50,51,52)/t26-,27+,28+,29-,30-,31+,32+,34+,35+,36-,37-,38-/m0/s1
InChIKey WSCOCOSDPASNLN-KWFINCGOSA-N
SMILES O=C1O[C@H](CC(=O)N2[C@H](C(=O)N[C@@H](C(=O)N3[C@@H](C(=O)N[C@@H](C(N[C@@H](C(N[C@H](C(N4[C@H](C(N[C@@H]1[C@H](O)C(=O)O)=O)[C@H](O)CC4)=O)CO)=O)[C@H](O)C(=O)O)=O)CCCN=C(N)N)CCC3)CO)CCC2)CCCCCCCCCCC
Metabolite of Species Details
Empedobacter (NCBI:txid59734) 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 Empedopeptin (CHEBI:222785) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-2-[(3R,6S,13S,16R,19S,20R,25S,28R,31R,34R)-16-[(S)-carboxy(hydroxy)methyl]-31-[3-(diaminomethylideneamino)propyl]-20-hydroxy-3,25-bis(hydroxymethyl)-2,5,11,15,18,24,27,30,33-nonaoxo-13-undecyl-14-oxa-1,4,10,17,23,26,29,32-octazatetracyclo[32.3.0.06,10.019,23]heptatriacontan-28-yl]-2-hydroxyacetic acid
Manual Xref Database
78443037 ChemSpider
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