CHEBI:209254 - Thalabetaospiramide D

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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 D
ChEBI ID CHEBI:209254
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H65N5O9
Net Charge 0
Average Mass 832.052
Monoisotopic Mass 831.47823
InChI InChI=1S/C46H65N5O9/c1-7-8-9-10-11-12-16-19-39(54)48-36(26-32-17-14-13-15-18-32)38(53)28-41(56)50-42(30(2)3)44(57)47-34-22-25-40(55)49-43(31(4)5)45(58)51(6)37(46(59)60-29-34)27-33-20-23-35(52)24-21-33/h12-18,20-25,30-31,34,36-38,42-43,52-53H,7-11,19,26-29H2,1-6H3,(H,47,57)(H,48,54)(H,49,55)(H,50,56)/b16-12-,25-22?/t34-,36+,37+,38+,42+,43+/m1/s1
InChIKey VGTTZFFUYDDVHW-NERWREARSA-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/C=C\CCCCCC)CC2=CC=CC=C2)C(C)C)CC3=CC=C(O)C=C3)C)C(C)C
Metabolite of Species Details
Thalassospiraspecies CNJ-328 (NCBI:txid1283305) 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 D (CHEBI:209254) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(Z)-N-[(2S,3S)-3-hydroxy-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-oxo-1-phenylpentan-2-yl]dec-3-enamide