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CHEBI:218839 - Odilorhabdin NOSO-95B

ChEBI IDCHEBI:218839
ChEBI NameOdilorhabdin NOSO-95B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H101N23O13
Net Charge0
Average Mass1280.550
Monoisotopic Mass1279.79492
SMILESNCCCCNC(=O)[C@H](CCCCN)NC(=O)/C(=C/CCN=C(N)N)NC(=O)[C@H](CC[C@H](O)CN)NC(=O)[C@H](Cc1cncn1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN
InChIInChI=1S/C54H101N23O13/c55-17-3-1-10-33(62)45(82)75-44(41(80)27-61)52(89)76-43(40(79)26-60)51(88)68-29-42(81)70-37(12-7-20-58)53(90)77-23-9-14-39(77)50(87)74-38(24-31-28-65-30-69-31)49(86)73-36(16-15-32(78)25-59)48(85)72-35(13-8-22-67-54(63)64)47(84)71-34(11-2-4-18-56)46(83)66-21-6-5-19-57/h13,28,30,32-34,36-41,43-44,78-80H,1-12,14-27,29,55-62H2,(H,65,69)(H,66,83)(H,68,88)(H,70,81)(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H4,63,64,67)/b35-13-/t32-,33-,34-,36-,37+,38-,39-,40-,41-,43-,44-/m0/s1
InChIKeyUYHIETONVGCMMA-CCUWYPMBSA-N
Species of MetaboliteComponentSourceComments
Xenorhabdus nematophila (ncbitaxon:628) - PubMed (29625040)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Odilorhabdin NOSO-95B (CHEBI:218839) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-N-[(2S)-1-[[(2S,5S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-5-hydroxy-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide