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CHEBI:220095 - Lysocin E

ChEBI IDCHEBI:220095
ChEBI NameLysocin E
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SubmitterMetaboLights
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FormulaC75H116N20O20
Net Charge0
Average Mass1617.873
Monoisotopic Mass1616.86748
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cnc3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C[C@H](O)CC(C)C)[C@@H](C)OC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C75H116N20O20/c1-10-40(6)60-71(112)94-61(41(7)97)73(114)115-42(8)62(92-57(100)34-45(98)30-38(2)3)72(113)88-49(23-17-29-82-75(79)80)65(106)91-54(37-96)63(104)84-36-58(101)95(9)55(32-43-18-12-11-13-19-43)70(111)90-52(31-39(4)5)68(109)85-48(22-16-28-81-74(77)78)64(105)87-51(25-27-59(102)103)66(107)86-50(24-26-56(76)99)67(108)89-53(69(110)93-60)33-44-35-83-47-21-15-14-20-46(44)47/h11-15,18-21,35,38-42,45,48-55,60-62,83,96-98H,10,16-17,22-34,36-37H2,1-9H3,(H2,76,99)(H,84,104)(H,85,109)(H,86,107)(H,87,105)(H,88,113)(H,89,108)(H,90,111)(H,91,106)(H,92,100)(H,93,110)(H,94,112)(H,102,103)(H4,77,78,81)(H4,79,80,82)/t40-,41+,42+,45+,48+,49+,50+,51-,52-,53+,54-,55+,60-,61-,62-/m0/s1
InChIKeyQJPVBLGWZKAQRW-BQBICWQZSA-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)
Lysocin E (CHEBI:220095) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6S,9R,12R,15S,18R,21S,24R,30S,33R,36S,37R)-12-(3-amino-3-oxopropyl)-24-benzyl-6-[(2S)-butan-2-yl]-18,33-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-30-(hydroxymethyl)-36-[[(3R)-3-hydroxy-5-methylhexanoyl]amino]-9-(1H-indol-3-ylmethyl)-25,37-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34-undecazacycloheptatriacont-15-yl]propanoic acid
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