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CHEBI:223893 - Thalabetaospiramide A5

ChEBI IDCHEBI:223893
ChEBI NameThalabetaospiramide A5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H79N7O12
Net Charge0
Average Mass1018.263
Monoisotopic Mass1017.57867
SMILESCCCCCC/C=C\CC(=O)N[C@@H](Cc1ccccc1)C(=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/C54H79N7O12/c1-9-10-11-12-13-14-18-21-44(65)56-40(28-36-19-16-15-17-20-36)50(68)60-48(34(4)5)52(70)57-41(31-62)43(64)30-46(67)59-47(33(2)3)51(69)55-38-24-27-45(66)58-49(35(6)7)53(71)61(8)42(54(72)73-32-38)29-37-22-25-39(63)26-23-37/h14-20,22-27,33-35,38,40-43,47-49,62-64H,9-13,21,28-32H2,1-8H3,(H,55,69)(H,56,65)(H,57,70)(H,58,66)(H,59,67)(H,60,68)/b18-14-,27-24?/t38-,40+,41+,42+,43+,47+,48+,49+/m1/s1
InChIKeyIVBBMPWCSBTTHK-PIOZPJAHSA-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 A5 (CHEBI:223893) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-1-[[(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-oxo-3-phenylpropan-2-yl]dec-3-enamide