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CHEBI:205687 - Thalabetaospiramide H2

ChEBI IDCHEBI:205687
ChEBI NameThalabetaospiramide H2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H67N7O13
Net Charge0
Average Mass902.056
Monoisotopic Mass901.47969
SMILESCCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C
InChIInChI=1S/C44H67N7O13/c1-7-8-9-10-11-12-13-14-35(56)46-31(22-52)39(58)47-32(23-53)40(59)48-33(24-54)41(60)50-37(26(2)3)42(61)45-29-17-20-36(57)49-38(27(4)5)43(62)51(6)34(44(63)64-25-29)21-28-15-18-30(55)19-16-28/h12-13,15-20,26-27,29,31-34,37-38,52-55H,7-11,14,21-25H2,1-6H3,(H,45,61)(H,46,56)(H,47,58)(H,48,59)(H,49,57)(H,50,60)/b13-12-,20-17+/t29-,31+,32+,33+,34+,37+,38+/m1/s1
InChIKeyXVXBZEYFHDBENP-UXVSUPMHSA-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 H2 (CHEBI:205687) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(3S,6S,9E,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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597207ChemSpider