CHEBI:205692 - Thalabetaospiramide H3

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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 H3
ChEBI ID CHEBI:205692
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H66N6O10
Net Charge 0
Average Mass 827.033
Monoisotopic Mass 826.48404
InChI InChI=1S/C43H66N6O10/c1-9-10-11-12-13-14-15-16-34(52)45-32(24-50)39(54)47-37(27(4)5)41(56)48-36(26(2)3)40(55)44-30-19-22-35(53)46-38(28(6)7)42(57)49(8)33(43(58)59-25-30)23-29-17-20-31(51)21-18-29/h14-15,17-22,26-28,30,32-33,36-38,50-51H,9-13,16,23-25H2,1-8H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H,48,56)/b15-14-,22-19+/t30-,32+,33+,36+,37+,38+/m1/s1
InChIKey CFDXIEHWCOWVFS-RUPISFMVSA-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@@H](NC(=O)[C@@H](NC(=O)C/C=C\CCCCCC)CO)C(C)C)C(C)C)CC2=CC=C(O)C=C2)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 H3 (CHEBI:205692) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(Z)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9E,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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]dec-3-enamide
Manual Xref Database
60597208 ChemSpider
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