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CHEBI:205996 - Aspartocin D

ChEBI IDCHEBI:205996
ChEBI NameAspartocin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H89N13O20
Net Charge0
Average Mass1276.410
Monoisotopic Mass1275.63468
SMILESCC(C)CCCCCC=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/C57H89N13O20/c1-28(2)17-12-10-8-9-11-13-20-38(71)62-35(25-43(78)79)50(82)68-47-32(7)61-51(83)37-19-16-22-70(37)55(87)44(29(3)4)66-54(86)46(31(6)58)65-40(73)27-60-48(80)33(23-41(74)75)63-39(72)26-59-49(81)34(24-42(76)77)64-53(85)45(30(5)57(89)90)67-52(84)36-18-14-15-21-69(36)56(47)88/h11,13,28-37,44-47H,8-10,12,14-27,58H2,1-7H3,(H,59,81)(H,60,80)(H,61,83)(H,62,71)(H,63,72)(H,64,85)(H,65,73)(H,66,86)(H,67,84)(H,68,82)(H,74,75)(H,76,77)(H,78,79)(H,89,90)/t30?,31?,32?,33-,34-,35-,36+,37-,44-,45-,46+,47-/m0/s1
InChIKeyYHIXQCPAIOGTGT-JBGAKSTFSA-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 D (CHEBI:205996) 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-(10-methylundec-3-enoylamino)-4-oxobutanoic acid