CHEBI:219981 - Cycloheptamycin

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 Cycloheptamycin
ChEBI ID CHEBI:219981
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H68N8O12
Net Charge 0
Average Mass 949.116
Monoisotopic Mass 948.49567
InChI InChI=1S/C48H68N8O12/c1-12-26(5)41-45(62)54-40(37(58)13-2)47(64)55(8)36(21-30-23-49-34-19-18-32(67-11)22-33(30)34)48(65)68-28(7)39(53-43(60)38(25(3)4)50-24-57)44(61)52-35(20-29-14-16-31(66-10)17-15-29)42(59)51-27(6)46(63)56(41)9/h14-19,22-28,35-41,49,58H,12-13,20-21H2,1-11H3,(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H,54,62)
InChIKey ASSZAURWVSBFSV-UHFFFAOYSA-N
SMILES O=C1OC(C(NC(=O)C(NC=O)C(C)C)C(=O)NC(C(=O)NC(C)C(N(C(C(NC(C(N(C1CC=2C3=C(C=CC(=C3)OC)NC2)C)=O)C(O)CC)=O)C(CC)C)C)=O)CC4=CC=C(OC)C=C4)C
Metabolite of Species Details
Streptomycesspecies (NCBI:txid1931) See: PubMed
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 Cycloheptamycin (CHEBI:219981) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[9-butan-2-yl-6-(1-hydroxypropyl)-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-ormamido-3-methylbutanamide