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CHEBI:219657 - Crochelin D

ChEBI IDCHEBI:219657
ChEBI NameCrochelin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H65N9O14
Net Charge0
Average Mass847.965
Monoisotopic Mass847.46510
SMILESCCCCC=CCCCC(=O)NC(CO)C(O)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCN(O)C=O)C(=O)NCCCCN)[C@@H](O)C(=O)O
InChIInChI=1S/C36H65N9O14/c1-2-3-4-5-6-7-8-13-28(50)40-25(20-46)27(49)19-29(51)41-26(21-47)34(55)44-30(31(52)36(57)58)35(56)43-24(14-16-38)33(54)42-23(12-11-18-45(59)22-48)32(53)39-17-10-9-15-37/h5-6,22-27,30-31,46-47,49,52,59H,2-4,7-21,37-38H2,1H3,(H,39,53)(H,40,50)(H,41,51)(H,42,54)(H,43,56)(H,44,55)(H,57,58)/t23-,24-,25?,26-,27?,30-,31+/m0/s1
InChIKeyBMJKETJRCKATKC-YSUDGMSFSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Crochelin D (CHEBI:219657) is a peptide (CHEBI:16670)
IUPAC Name 
(2R,3S)-4-[[(2S)-4-amino-1-[[(2S)-1-(4-aminobutylamino)-5-[ormyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[4-(dec-5-enoylamino)-3,5-dihydroxypentanoyl]amino]-3-hydroxypropanoyl]amino]-2-hydroxy-4-oxobutanoic acid