CHEBI:225420 - Banyaside 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 Banyaside B
ChEBI ID CHEBI:225420
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H63N7O18S
Net Charge 0
Average Mass 950.020
Monoisotopic Mass 949.39503
InChI InChI=1S/C39H63N7O18S/c1-5-6-7-8-26(47)60-17-24-28(48)29(49)30(50)36(63-24)62-21-14-23-32(51)39(15-21)31(44-38(55)64-39)27(34(53)42-11-9-20-10-12-45(16-20)37(40)41)46(23)35(54)22(13-19(2)3)43-33(52)25(59-4)18-61-65(56,57)58/h10,19,21-25,27-32,36,48-51H,5-9,11-18H2,1-4H3,(H3,40,41)(H,42,53)(H,43,52)(H,44,55)(H,56,57,58)/t21-,22-,23-,24-,25?,27-,28-,29+,30-,31+,32+,36+,39+/m1/s1
InChIKey KJFWBWHYMLHCPE-LVWAXZRWSA-N
SMILES S(=O)(=O)(OCC(OC)C(=O)N[C@@H](C(=O)N1[C@@H](C(=O)NCCC2=CCN(C2)C(=N)N)[C@@H]3NC(=O)O[C@@]34C[C@@H](C[C@@H]1[C@@H]4O)O[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)COC(=O)CCCCC)CC(C)C)O
Metabolite of Species Details
Nostocspecies (NCBI:txid1180) 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 )
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ChEBI Ontology
Outgoing Banyaside B (CHEBI:225420) is a dipeptide (CHEBI:46761)
IUPAC Name
[(2R,3S,4S,5R,6S)-6-[[(1S,5S,6R,8R,10R,12S)-6-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[(2R)-2-[(2-methoxy-3-sulooxypropanoyl)amino]-4-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate
Manual Xref Database
78437779 ChemSpider
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