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CHEBI:218852 - Cyclomarin B

ChEBI IDCHEBI:218852
ChEBI NameCyclomarin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H82N8O10
Net Charge0
Average Mass1027.318
Monoisotopic Mass1026.61539
SMILESCO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@H](O)c2cn(C(C)(C)[C@@H]3CO3)c3ccccc23)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C56H82N8O10/c1-30(2)25-34(9)44-52(69)60-45(47(65)38-28-64(56(11,12)42-29-74-42)39-24-20-19-23-37(38)39)55(72)63(14)40(26-31(3)4)50(67)57-35(10)49(66)61-46(48(73-15)36-21-17-16-18-22-36)53(70)58-43(33(7)8)54(71)62(13)41(27-32(5)6)51(68)59-44/h16-25,28,31-35,40-48,65H,26-27,29H2,1-15H3,(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,61,66)/t34-,35+,40+,41+,42+,43+,44+,45+,46+,47-,48-/m1/s1
InChIKeyHSTKEHHVGUSTOW-PMBWZYFTSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1021/ja992482o)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cyclomarin B (CHEBI:218852) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S,6S,9S,12S,15S,18S,21S)-3-[(R)-hydroxy-[1-[2-[(2R)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-15-[(R)-methoxy(phenyl)methyl]-1,10,18-trimethyl-6-[(2R)-4-methylpent-3-en-2-yl]-9,21-bis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Manual XrefsDatabases
10216865ChemSpider