CHEBI:226873 - Plusbacin B1

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 B1
ChEBI ID CHEBI:226873
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H79N11O19
Net Charge 0
Average Mass 1114.218
Monoisotopic Mass 1113.55537
InChI InChI=1S/C48H79N11O19/c1-4-5-6-7-8-9-10-11-12-15-26-22-31(63)55-32(25(3)61)40(68)52-24(2)43(71)58-20-14-17-29(58)39(67)53-27(16-13-19-51-48(49)50)38(66)56-33(36(64)45(73)74)41(69)54-28(23-60)44(72)59-21-18-30(62)35(59)42(70)57-34(47(77)78-26)37(65)46(75)76/h24-30,32-37,60-62,64-65H,4-23H2,1-3H3,(H,52,68)(H,53,67)(H,54,69)(H,55,63)(H,56,66)(H,57,70)(H,73,74)(H,75,76)(H4,49,50,51)/t24-,25-,26?,27+,28-,29+,30-,32-,33-,34+,35+,36-,37+/m1/s1
InChIKey PEBYLDKPVXXCJK-PNGFAOCKSA-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)CCC2)C)[C@H](O)C)CCCCCCCCCCC
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 B1 (CHEBI:226873) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R)-2-[(3R,6R,9S,12S,18R,21R,28S,31S,32R)-28-[(S)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid