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CHEBI:224414 - Rotihibin A

ChEBI IDCHEBI:224414
ChEBI NameRotihibin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H63N11O13
Net Charge0
Average Mass845.953
Monoisotopic Mass845.46068
SMILESCCCCCCC/C=C/C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCNC(=O)[C@H](N)[C@H](C)O)C(=O)N[C@@H](C(=O)N[C@@H](CO)CC(N)=O)[C@H](O)C(N)=O
InChIInChI=1S/C35H63N11O13/c1-3-4-5-6-7-8-9-12-25(51)43-21(11-10-14-41-35(39)59)30(54)45-23(18-48)32(56)44-22(13-15-40-33(57)26(37)19(2)49)31(55)46-27(28(52)29(38)53)34(58)42-20(17-47)16-24(36)50/h9,12,19-23,26-28,47-49,52H,3-8,10-11,13-18,37H2,1-2H3,(H2,36,50)(H2,38,53)(H,40,57)(H,42,58)(H,43,51)(H,44,56)(H,45,54)(H,46,55)(H3,39,41,59)/b12-9+/t19-,20+,21+,22+,23+,26+,27+,28-/m0/s1
InChIKeyZLBAXRLUOZVNFP-ZLYGYSDWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (7592044)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Rotihibin A (CHEBI:224414) is a peptide (CHEBI:16670)
IUPAC Name 
(2S,3R)-3-[[(2R)-4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-2-[[(2R)-2-[[(2R)-5-(carbamoylamino)-2-[[(E)-dec-2-enoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-N'-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]-2-hydroxybutanediamide
Manual XrefsDatabases
78443198ChemSpider