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CHEBI:226979 - Cycloheptamycin B

ChEBI IDCHEBI:226979
ChEBI NameCycloheptamycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H66N8O12
Net Charge0
Average Mass935.089
Monoisotopic Mass934.48002
SMILESCC[C@H](C)[C@@H]1C(=O)N[C@@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2cnc3ccc(OC)cc23)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@H](Cc2ccc(OC)cc2)C(=O)N[C@H](C)C(=O)N1C
InChIInChI=1S/C47H66N8O12/c1-12-25(4)40-44(61)52-38(27(6)57)46(63)54(8)36(20-30-22-48-34-18-17-32(66-11)21-33(30)34)47(64)67-28(7)39(53-42(59)37(24(2)3)49-23-56)43(60)51-35(19-29-13-15-31(65-10)16-14-29)41(58)50-26(5)45(62)55(40)9/h13-18,21-28,35-40,48,57H,12,19-20H2,1-11H3,(H,49,56)(H,50,58)(H,51,60)(H,52,61)(H,53,59)/t25-,26+,27-,28+,35+,36-,37-,38-,39-,40+/m0/s1
InChIKeyKPMXCUTYVDCFKQ-RUZCHCODSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (31246217)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cycloheptamycin B (CHEBI:226979) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(3S,6S,9R,12R,15R,18S,19R)-9-[(2S)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-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