EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227626 - Thalabetaospiramide B2

ChEBI IDCHEBI:227626
ChEBI NameThalabetaospiramide B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H79N7O14
Net Charge0
Average Mass1002.217
Monoisotopic Mass1001.56850
SMILESCCCCCC/C=C\CC(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1C=CC(=O)N[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/C50H79N7O14/c1-9-10-11-12-13-14-15-16-40(63)52-35(26-58)38(61)24-42(65)56-45(30(4)5)48(68)53-36(27-59)39(62)25-43(66)55-44(29(2)3)47(67)51-33-19-22-41(64)54-46(31(6)7)49(69)57(8)37(50(70)71-28-33)23-32-17-20-34(60)21-18-32/h14-15,17-22,29-31,33,35-39,44-46,58-62H,9-13,16,23-28H2,1-8H3,(H,51,67)(H,52,63)(H,53,68)(H,54,64)(H,55,66)(H,56,65)/b15-14-,22-19?/t33-,35+,36+,37+,38+,39+,44+,45+,46+/m1/s1
InChIKeyGCLLLWFQLSIGIH-FFIMJHRBSA-N
Species of MetaboliteComponentSourceComments
Thalassospiraspecies CNJ-328 (ncbitaxon:1283305) - PubMed (23270364)
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 B2 (CHEBI:227626) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S,3S)-5-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-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]-1,3-dihydroxy-5-oxopentan-2-yl]dec-3-enamide