CHEBI:203495 - Plusbacin A4

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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 Plusbacin A4
ChEBI ID CHEBI:203495
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C50H83N11O20
Net Charge 0
Average Mass 1158.271
Monoisotopic Mass 1157.58158
InChI InChI=1S/C50H83N11O20/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-23-32(66)57-33(26(3)63)41(70)54-25(2)45(74)60-21-18-30(64)36(60)43(72)55-28(17-15-20-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(24-62)46(75)61-22-19-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h25-31,33-39,62-65,67-68H,4-24H2,1-3H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)/t25-,26-,27?,28+,29-,30-,31-,33-,34-,35+,36+,37+,38-,39+/m1/s1
InChIKey SFQAAZYFEPVWTC-RDOOFJRMSA-N
SMILES O=C1OC(CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@@H](C(N3[C@H](C(N[C@H]1[C@H](O)C(=O)O)=O)[C@H](O)CC3)=O)CO)=O)[C@@H](O)C(=O)O)=O)CCCN=C(N)N)[C@H](O)CC2)C)[C@H](O)C)CCCCCCCCCCCCC
Metabolite of Species Details
Pseudomonasspecies (NCBI:txid306) 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 Plusbacin A4 (CHEBI:203495) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R)-2-[(3R,6R,9S,12S,13R,18R,21R,28S,31S,32R)-28-[(S)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid