CHEBI:215477 - Microginin 99-B

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 Microginin 99-B
ChEBI ID CHEBI:215477
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000049833508
Download Molfile XML SDF
Formula C40H57Cl2N5O8
Net Charge 0
Average Mass 806.820
Monoisotopic Mass 805.35842
InChI InChI=1S/C40H57Cl2N5O8/c1-25(2)21-32(38(52)46(3)34(23-27-14-18-30(49)19-15-27)39(53)47-20-8-10-33(47)40(54)55)45-37(51)31(22-26-12-16-29(48)17-13-26)44-36(50)24-28(43)9-6-4-5-7-11-35(41)42/h12-19,25,28,31-35,48-49H,4-11,20-24,43H2,1-3H3,(H,44,50)(H,45,51)(H,54,55)/t28-,31+,32+,33+,34+/m1/s1
InChIKey OTFWURFIRFWLHX-FGOVDBOFSA-N
SMILES ClC(Cl)CCCCCC[C@@H](N)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC2=CC=C(O)C=C2)C)CC(C)C)CC3=CC=C(O)C=C3
Metabolite of Species Details
Cyanobacterium (NCBI:txid102234) See: DOI
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 Microginin 99-B (CHEBI:215477) is a peptide (CHEBI:16670)
IUPAC Name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-amino-10,10-dichlorodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
Manual Xref Database
8828292 ChemSpider
View more database links