CHEBI:218771 - Plusbacin B3

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 B3
ChEBI ID CHEBI:218771
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C50H83N11O19
Net Charge 0
Average Mass 1142.272
Monoisotopic Mass 1141.58667
InChI InChI=1S/C50H83N11O19/c1-25(2)15-11-9-7-5-6-8-10-12-16-28-23-33(65)57-34(27(4)63)42(70)54-26(3)45(73)60-21-14-18-31(60)41(69)55-29(17-13-20-53-50(51)52)40(68)58-35(38(66)47(75)76)43(71)56-30(24-62)46(74)61-22-19-32(64)37(61)44(72)59-36(49(79)80-28)39(67)48(77)78/h25-32,34-39,62-64,66-67H,5-24H2,1-4H3,(H,54,70)(H,55,69)(H,56,71)(H,57,65)(H,58,68)(H,59,72)(H,75,76)(H,77,78)(H4,51,52,53)/t26-,27-,28?,29+,30-,31+,32-,34-,35-,36+,37+,38-,39+/m1/s1
InChIKey NPXFOKKXSVEGDZ-IAMMXNMASA-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(C)C
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 B3 (CHEBI:218771) 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-25-(11-methyldodecyl)-2,5,8,11,17,20,23,27,30-nonaoxo-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid