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CHEBI:225405 - Thalabetaospiramide B1

ChEBI IDCHEBI:225405
ChEBI NameThalabetaospiramide B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H83N7O14
Net Charge0
Average Mass1078.315
Monoisotopic Mass1077.59980
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]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/C56H83N7O14/c1-9-10-11-12-13-14-15-16-46(69)58-41(27-36-17-22-39(65)23-18-36)44(67)29-48(71)62-51(34(4)5)54(74)59-42(31-64)45(68)30-49(72)61-50(33(2)3)53(73)57-38-21-26-47(70)60-52(35(6)7)55(75)63(8)43(56(76)77-32-38)28-37-19-24-40(66)25-20-37/h14-15,17-26,33-35,38,41-45,50-52,64-68H,9-13,16,27-32H2,1-8H3,(H,57,73)(H,58,69)(H,59,74)(H,60,70)(H,61,72)(H,62,71)/b15-14-,26-21?/t38-,41+,42+,43+,44+,45+,50+,51+,52+/m1/s1
InChIKeyPUILMNOUWJCJQI-VXOBAHRMSA-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 B1 (CHEBI:225405) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(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]-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]dec-3-enamide