CHEBI:213554 - Pseudospumigin B

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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 Pseudospumigin B
ChEBI ID CHEBI:213554
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000085646088
Download Molfile XML SDF
Formula C31H44N6O7
Net Charge 0
Average Mass 612.728
Monoisotopic Mass 612.32715
InChI InChI=1S/C31H44N6O7/c1-19(2)16-26(29(43)35-22(18-38)4-3-15-34-31(32)33)37-28(42)25(14-9-20-5-10-23(39)11-6-20)36-30(44)27(41)17-21-7-12-24(40)13-8-21/h5-8,10-13,18-19,22,25-27,39-41H,3-4,9,14-17H2,1-2H3,(H,35,43)(H,36,44)(H,37,42)(H4,32,33,34)/t22?,25-,26+,27?/m1/s1
InChIKey NGBBDYSACOVTOR-UOIHDSSCSA-N
SMILES O=C(N[C@@H](C(=O)N[C@H](C(=O)NC(C=O)CCCN=C(N)N)CC(C)C)CCC1=CC=C(O)C=C1)C(O)CC2=CC=C(O)C=C2
Metabolite of Species Details
Nostocspecies CENA543 (NCBI:txid1869241) 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 Pseudospumigin B (CHEBI:213554) is a peptide (CHEBI:16670)
IUPAC Name
(2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-4-methylpentanamide