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CHEBI:205630 - Thalabetaospiramide A6

ChEBI IDCHEBI:205630
ChEBI NameThalabetaospiramide A6
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H81N7O13
Net Charge0
Average Mass1048.289
Monoisotopic Mass1047.58924
SMILESCCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)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/C55H81N7O13/c1-10-11-12-13-14-15-16-17-45(67)57-41(28-36-18-23-39(64)24-19-36)51(70)60-49(34(4)5)53(72)58-42(31-63)44(66)30-46(68)59-48(33(2)3)52(71)56-38-22-27-47(69)62(9)50(35(6)7)54(73)61(8)43(55(74)75-32-38)29-37-20-25-40(65)26-21-37/h15-16,18-27,33-35,38,41-44,48-50,63-66H,10-14,17,28-32H2,1-9H3,(H,56,71)(H,57,67)(H,58,72)(H,59,68)(H,60,70)/b16-15-,27-22+/t38-,41+,42+,43+,44+,48+,49+,50+/m1/s1
InChIKeyNTODCGIPJCKNSL-LKXUYWNESA-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 A6 (CHEBI:205630) 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-(4-hydroxyphenyl)-1-oxopropan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597191ChemSpider