CHEBI:220095 - Lysocin E

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Lysocin E
ChEBI ID CHEBI:220095
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C75H116N20O20
Net Charge 0
Average Mass 1617.873
Monoisotopic Mass 1616.86748
InChI InChI=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
InChIKey QJPVBLGWZKAQRW-BQBICWQZSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)C[C@H](O)CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](C(N[C@H](C(N[C@@H](C(N[C@@H](C(N[C@H](C(N[C@H]1[C@H](O)C)=O)[C@H](CC)C)=O)CC=2C3=C(C=CC=C3)NC2)=O)CCC(=O)N)=O)CCC(=O)O)=O)CCCN=C(N)N)=O)CC4=CC=CC=C4)C)CO)CCCN=C(N)N)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xref Database
32779464 ChemSpider
View more database links