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CHEBI:222036 - Pseudovibriamide B3

ChEBI IDCHEBI:222036
ChEBI NamePseudovibriamide B3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H75N13O16S
Net Charge0
Average Mass1170.314
Monoisotopic Mass1169.51754
SMILESC/C=C(\NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1c1nc(C(=O)N[C@@H](CCC(N)=O)C(=O)OC(CC(=O)O)C2C(OC(=O)CC)CCN2C(=O)[C@@H](N)CC(C)C)cs1
InChIInChI=1S/C52H75N13O16S/c1-6-31(62-52(79)63-34(49(76)77)23-28-12-14-29(66)15-13-28)44(72)58-27(5)43(71)59-32(10-8-19-57-51(55)56)48(75)64-20-9-11-36(64)46-61-35(25-82-46)45(73)60-33(16-17-39(54)67)50(78)81-38(24-40(68)69)42-37(80-41(70)7-2)18-21-65(42)47(74)30(53)22-26(3)4/h6,12-15,25-27,30,32-34,36-38,42,66H,7-11,16-24,53H2,1-5H3,(H2,54,67)(H,58,72)(H,59,71)(H,60,73)(H,68,69)(H,76,77)(H4,55,56,57)(H2,62,63,79)/b31-6-/t27-,30-,32-,33-,34-,36-,37?,38?,42?/m0/s1
InChIKeyNJUVGYFCCIHENE-MAZMCXHVSA-N
Species of MetaboliteComponentSourceComments
Pseudovibrio (ncbitaxon:258255) - PubMed (33961724)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pseudovibriamide B3 (CHEBI:222036) is a depsipeptide (CHEBI:23643)