CHEBI:204308 - Thalabetaospiramide B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Thalabetaospiramide B
ChEBI ID CHEBI:204308
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C56H83N7O13
Net Charge 0
Average Mass 1062.316
Monoisotopic Mass 1061.60489
InChI InChI=1S/C56H83N7O13/c1-9-10-11-12-13-14-18-21-46(68)58-41(28-37-19-16-15-17-20-37)44(66)30-48(70)62-51(35(4)5)54(73)59-42(32-64)45(67)31-49(71)61-50(34(2)3)53(72)57-39-24-27-47(69)60-52(36(6)7)55(74)63(8)43(56(75)76-33-39)29-38-22-25-40(65)26-23-38/h14-20,22-27,34-36,39,41-45,50-52,64-67H,9-13,21,28-33H2,1-8H3,(H,57,72)(H,58,68)(H,59,73)(H,60,69)(H,61,71)(H,62,70)/b18-14-,27-24?/t39-,41+,42+,43+,44+,45+,50+,51+,52+/m1/s1
InChIKey CRQZWNMPCIFJKX-GAHHVCHBSA-N
SMILES O=C1N[C@H](C(=O)N([C@H](C(=O)OC[C@@H](C=C1)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)C/C=C\CCCCCC)CC2=CC=CC=C2)C(C)C)CO)C(C)C)CC3=CC=C(O)C=C3)C)C(C)C
Metabolite of Species Details
Thalassospiraspecies (NCBI:txid1912094) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Thalabetaospiramide B (CHEBI:204308) 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-5-oxo-1-phenylpentan-2-yl]dec-3-enamide