CHEBI:82721 - dalbavancin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name dalbavancin
ChEBI ID CHEBI:82721
Definition A semisynthetic glycopeptide used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Toni Morrison
Supplier Information
Download Molfile XML SDF
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C88H100Cl2N10O28
Net Charge 0
Average Mass 1816.69200
Monoisotopic Mass 1814.60856
InChI InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1
InChIKey KGPGQDLTDHGEGT-SZUNQUCBSA-N
SMILES CN[C@@H]1c2ccc(O)c(Oc3cc(O)c(Cl)c(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)cc(O)cc3[C@H](NC7=O)C(=O)NCCCN(C)C)c5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)C(O)=O)cc4)NC1=O)c2
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
antibacterial drug
A drug used to treat or prevent bacterial infections.
Application(s): antibacterial drug
A drug used to treat or prevent bacterial infections.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing dalbavancin (CHEBI:82721) has role antibacterial drug (CHEBI:36047)
dalbavancin (CHEBI:82721) has role antimicrobial agent (CHEBI:33281)
dalbavancin (CHEBI:82721) is a carbohydrate acid derivative (CHEBI:63436)
dalbavancin (CHEBI:82721) is a glycopeptide (CHEBI:24396)
dalbavancin (CHEBI:82721) is a monosaccharide derivative (CHEBI:63367)
dalbavancin (CHEBI:82721) is a semisynthetic derivative (CHEBI:72588)
INN Source
dalbavancin KEGG DRUG
Synonyms Sources
BI 397 ChemIDplus
BI397 ChemIDplus
dalbavancin B0 ChEBI
Manual Xrefs Databases
777 DrugCentral
D03640 KEGG DRUG
Dalbavancin Wikipedia
View more database links
Registry Numbers Types Sources
171500-79-1 CAS Registry Number KEGG DRUG
171500-79-1 CAS Registry Number ChemIDplus
9839185 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
22951648 PubMed citation Europe PMC
23357293 PubMed citation Europe PMC
23414746 PubMed citation Europe PMC
23880168 PubMed citation Europe PMC
24341387 PubMed citation Europe PMC
24343828 PubMed citation Europe PMC
24608916 PubMed citation Europe PMC
24897082 PubMed citation Europe PMC
24939490 PubMed citation Europe PMC
24972854 PubMed citation Europe PMC
25118105 PubMed citation Europe PMC
25136251 PubMed citation Europe PMC
25211361 PubMed citation Europe PMC
25229922 PubMed citation Europe PMC
25229923 PubMed citation Europe PMC
25229924 PubMed citation Europe PMC
25229925 PubMed citation Europe PMC
25243251 PubMed citation Europe PMC
Last Modified
22 February 2017
General Comment
2015-04-23 Dalbavancin is a member of the class of glycopeptide antibiotics.