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CHEBI:220047 - Stalobacin I

ChEBI IDCHEBI:220047
ChEBI NameStalobacin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H92N14O22
Net Charge0
Average Mass1325.439
Monoisotopic Mass1324.65106
SMILESCCCCCC/C=C\CCCCC[C@@H]1C[C@H]1/C=C/C(O)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(COC(C)(CC)C(NC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(O)C(O)CN=C(N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@]12C[C@@H]1CN(C(=N)N)C2=O)[C@H](O)C(=O)O
InChIInChI=1S/C57H92N14O22/c1-5-7-8-9-10-11-12-13-14-15-16-17-29-20-30(29)18-19-35(73)46(83)67-41(43(81)52(90)91)50(87)69(4)34(22-39(78)79)49(86)71(57-23-31(57)26-70(53(57)92)55(61)62)28-93-56(3,6-2)44(48(85)63-25-37(75)65-33(27-72)51(88)89)68-47(84)40(42(80)36(74)24-64-54(59)60)66-45(82)32(58)21-38(76)77/h11-12,18-19,29-36,40-44,72-74,80-81H,5-10,13-17,20-28,58H2,1-4H3,(H3,61,62)(H,63,85)(H,65,75)(H,66,82)(H,67,83)(H,68,84)(H,76,77)(H,78,79)(H,88,89)(H,90,91)(H4,59,60,64)/b12-11-,19-18+/t29-,30-,31-,32+,33+,34+,35?,36?,40?,41+,42?,43+,44?,56?,57+/m1/s1
InChIKeySCMCYOOSRHMIRF-HNYUTTIDSA-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)
Stalobacin I (CHEBI:220047) is a peptide (CHEBI:16670)
IUPAC Name 
(2S,3S)-4-[[(2S)-1-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)-3,4-dihydroxypentanoyl]amino]-1-[[2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-3-yl]oxymethyl-[(1S,5R)-3-carbamimidoyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]amino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-2-hydroxy-3-[[(E)-2-hydroxy-4-[(1R,2R)-2-[(Z)-tridec-6-enyl]cyclopropyl]but-3-enoyl]amino]-4-oxobutanoic acid