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CHEBI:200493 - Thalabetaospiramide E1

ChEBI IDCHEBI:200493
ChEBI NameThalabetaospiramide E1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H88N8O15
Net Charge0
Average Mass1101.350
Monoisotopic Mass1100.63691
SMILESCCCCCC/C=C\CC(=O)N[C@H](C(=O)N[C@@H](CO)[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]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)C(C)C
InChIInChI=1S/C55H88N8O15/c1-11-12-13-14-15-16-17-18-43(69)59-48(32(4)5)52(74)57-38(28-64)42(68)27-46(72)62-49(33(6)7)53(75)58-39(29-65)41(67)26-45(71)61-47(31(2)3)51(73)56-36-21-24-44(70)60-50(34(8)9)54(76)63(10)40(55(77)78-30-36)25-35-19-22-37(66)23-20-35/h16-17,19-24,31-34,36,38-42,47-50,64-68H,11-15,18,25-30H2,1-10H3,(H,56,73)(H,57,74)(H,58,75)(H,59,69)(H,60,70)(H,61,71)(H,62,72)/b17-16-,24-21?/t36-,38+,39+,40+,41+,42+,47+,48+,49+,50+/m1/s1
InChIKeyVJUFIBLXDHQEPE-UALNUVPTSA-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 E1 (CHEBI:200493) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-1-[[(2S,3S)-5-[[(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]-1,3-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]dec-3-enamide