EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:211919 - Aspartocin E

ChEBI IDCHEBI:211919
ChEBI NameAspartocin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H87N13O20
Net Charge0
Average Mass1262.383
Monoisotopic Mass1261.61903
SMILESCC(C)CCCCC=CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](C(C)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(C)N)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)NC1C
InChIInChI=1S/C56H87N13O20/c1-27(2)16-11-9-8-10-12-19-37(70)61-34(24-42(77)78)49(81)67-46-31(7)60-50(82)36-18-15-21-69(36)54(86)43(28(3)4)65-53(85)45(30(6)57)64-39(72)26-59-47(79)32(22-40(73)74)62-38(71)25-58-48(80)33(23-41(75)76)63-52(84)44(29(5)56(88)89)66-51(83)35-17-13-14-20-68(35)55(46)87/h10,12,27-36,43-46H,8-9,11,13-26,57H2,1-7H3,(H,58,80)(H,59,79)(H,60,82)(H,61,70)(H,62,71)(H,63,84)(H,64,72)(H,65,85)(H,66,83)(H,67,81)(H,73,74)(H,75,76)(H,77,78)(H,88,89)/t29?,30?,31?,32-,33-,34-,35+,36-,43-,44-,45+,46-/m0/s1
InChIKeyRWKODFJGLUVNKT-FNKUNXQOSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (24568288)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aspartocin E (CHEBI:211919) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S)-4-[[(3S,7S,13S,16R,22S,28S,31S,34R)-16-(1-aminoethyl)-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-(9-methyldec-3-enoylamino)-4-oxobutanoic acid