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CHEBI:205631 - Thalabetaospiramide A7

ChEBI IDCHEBI:205631
ChEBI NameThalabetaospiramide A7
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H81N7O12
Net Charge0
Average Mass1032.290
Monoisotopic Mass1031.59432
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]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/C55H81N7O12/c1-10-11-12-13-14-15-19-22-45(66)57-41(29-37-20-17-16-18-21-37)51(69)60-49(35(4)5)53(71)58-42(32-63)44(65)31-46(67)59-48(34(2)3)52(70)56-39-25-28-47(68)62(9)50(36(6)7)54(72)61(8)43(55(73)74-33-39)30-38-23-26-40(64)27-24-38/h15-21,23-28,34-36,39,41-44,48-50,63-65H,10-14,22,29-33H2,1-9H3,(H,56,70)(H,57,66)(H,58,71)(H,59,67)(H,60,69)/b19-15-,28-25+/t39-,41+,42+,43+,44+,48+,49+,50+/m1/s1
InChIKeyTXVFYSMSKHKYIY-PTWUEWQKSA-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 A7 (CHEBI:205631) 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]-1-oxo-3-phenylpropan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597192ChemSpider