CHEBI:212787 - Bonnevillamide 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 Bonnevillamide B
ChEBI ID CHEBI:212787
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C42H62Cl2N6O13
Net Charge 0
Average Mass 929.890
Monoisotopic Mass 928.37519
InChI InChI=1S/C42H62Cl2N6O13/c1-19(2)13-27(46-38(56)33(23(8)51)47-37(55)32(53)17-24-15-25(43)35(63-9)26(44)16-24)39(57)49-22(7)31(52)18-30(49)36(54)45-28(14-20(3)4)40(58)50(62)34(21(5)6)41(59)48-12-10-11-29(48)42(60)61/h15-17,19-23,27-31,33-34,51-53,62H,10-14,18H2,1-9H3,(H,45,54)(H,46,56)(H,47,55)(H,60,61)/b32-17-/t22-,23-,27+,28+,29+,30+,31+,33+,34+/m1/s1
InChIKey AVTCVNMFVPXIBY-VZWBLCLLSA-N
SMILES ClC1=C(OC)C(Cl)=CC(=C1)/C=C(\O)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N[C@H](C(=O)N(O)[C@H](C(=O)N3[C@H](C(=O)O)CCC3)C(C)C)CC(C)C)C[C@@H]([C@H]2C)O)CC(C)C)[C@H](O)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) 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 Bonnevillamide B (CHEBI:212787) is a peptide (CHEBI:16670)
IUPAC Name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,4S,5R)-1-[(2S)-2-[[(2S,3R)-2-[[(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-hydroxyprop-2-enoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]-4-hydroxy-5-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
Manual Xref Database
78440600 ChemSpider
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