EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:205632 - Thalabetaospiramide A8

ChEBI IDCHEBI:205632
ChEBI NameThalabetaospiramide A8
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H77N7O13
Net Charge0
Average Mass972.191
Monoisotopic Mass971.55794
SMILESCCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C
InChIInChI=1S/C49H77N7O13/c1-10-11-12-13-14-15-16-17-39(61)51-36(27-58)45(64)54-43(30(4)5)47(66)52-35(26-57)38(60)25-40(62)53-42(29(2)3)46(65)50-33-20-23-41(63)56(9)44(31(6)7)48(67)55(8)37(49(68)69-28-33)24-32-18-21-34(59)22-19-32/h15-16,18-23,29-31,33,35-38,42-44,57-60H,10-14,17,24-28H2,1-9H3,(H,50,65)(H,51,61)(H,52,66)(H,53,62)(H,54,64)/b16-15-,23-20+/t33-,35+,36+,37+,38+,42+,43+,44+/m1/s1
InChIKeyBQJGJSRGRLZEGF-GMJSRILQSA-N
Species of MetaboliteComponentSourceComments
Thalassospiraspecies (ncbitaxon:1912094) - PubMed (27875306)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thalabetaospiramide A8 (CHEBI:205632) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,9E,11R)-3-[(4-hydroxyphenyl)methyl]-4,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597193ChemSpider