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CHEBI:91014 - mersacidin zwitterion

ChEBI IDCHEBI:91014
ChEBI Namemersacidin zwitterion
Stars
DefinitionA peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of mersacidin. Major species at pH 7.3.
Last Modified11 March 2016
SubmitterAnne Morgat
DownloadsMolfile
FormulaC80H120N20O21S4
Net Charge0
Average Mass1826.227
Monoisotopic Mass1824.78197
SMILES[H][C@]1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2([H])NC(=O)[C@@H]([NH3+])CS[C@H]2C)C(=O)N[C@@]([H])(CC(C)C)C(=O)N2CCC[C@@]2([H])C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NC3C(=O)NC(=C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CS[C@@]2([H])C)C(=O)N[C@@]([H])([C@H](C)CC)C(=O)N/C=C/S[C@H]3C)CS[C@H]1C
InChIInChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24+/t40-,42+,43+,44+,45+,47+,48+,49+,50+,51+,52+,53+,54+,60+,61+,62?,63-,64-,65-/m1/s1
InChIKeyJSWKNDSDVHJUKY-CYGWNLPQSA-N
ChEBI Ontology
Outgoing Relation(s)
mersacidin zwitterion (CHEBI:91014) is a peptide zwitterion (CHEBI:60466)
mersacidin zwitterion (CHEBI:91014) is tautomer of mersacidin (CHEBI:71658)
Incoming Relation(s)
mersacidin (CHEBI:71658) is tautomer of mersacidin zwitterion (CHEBI:91014)
IUPAC Name 
3-[(4S,7S,8S,11R,14S,17E,20S,26S)-7-{[(15S,18R,21S,22S,25S,30aS)-22-({N-[(S,3S,6R)-6-azaniumyl-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]-L-phenylalanyl}amino)-21-methyl-25-(2-methylpropyl)-1,4,7,10,13,16,23,26-octaoxo-15-(propan-2-yl)octacosahydro-1H-pyrrolo[2,1-u][1,4,7,10,13,16,19,22,25]thiaoctaazacyclooctacosine-18-carbonyl]amino}-14-(butan-2-yl)-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptaazabicyclo[9.9.8]octacos-17-en-26-yl]propanoate
UniProt Name  Source
mersacidinUniProt