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CHEBI:205643 - Thalabetaospiramide B4

ChEBI IDCHEBI:205643
ChEBI NameThalabetaospiramide B4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H85N7O14
Net Charge0
Average Mass1092.342
Monoisotopic Mass1091.61545
SMILESCCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)[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]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/C57H85N7O14/c1-10-11-12-13-14-15-16-17-47(70)59-42(28-37-18-23-40(66)24-19-37)45(68)30-48(71)62-52(35(4)5)55(75)60-43(32-65)46(69)31-49(72)61-51(34(2)3)54(74)58-39-22-27-50(73)64(9)53(36(6)7)56(76)63(8)44(57(77)78-33-39)29-38-20-25-41(67)26-21-38/h15-16,18-27,34-36,39,42-46,51-53,65-69H,10-14,17,28-33H2,1-9H3,(H,58,74)(H,59,70)(H,60,75)(H,61,72)(H,62,71)/b16-15-,27-22+/t39-,42+,43+,44+,45+,46+,51+,52+,53+/m1/s1
InChIKeyGFRAUEKPSSRJCZ-CWHFPBCJSA-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 B4 (CHEBI:205643) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S,3S)-5-[[(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-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597198ChemSpider