CHEBI:211432 - Thalabetaospiramide C1

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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 C1
ChEBI ID CHEBI:211432
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H63N5O9
Net Charge 0
Average Mass 806.014
Monoisotopic Mass 805.46258
InChI InChI=1S/C44H63N5O9/c1-7-8-9-10-11-12-13-14-37(52)46-35(25-30-15-20-33(50)21-16-30)41(54)48-39(28(2)3)42(55)45-32-19-24-38(53)47-40(29(4)5)43(56)49(6)36(44(57)58-27-32)26-31-17-22-34(51)23-18-31/h15-24,28-29,32,35-36,39-40,50-51H,7-14,25-27H2,1-6H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)/t32-,35+,36+,39+,40+/m1/s1
InChIKey PSHAGCOWUBTMAT-JZLPEXKTSA-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)CCCCCCCCC)CC2=CC=C(O)C=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 C1 (CHEBI:211432) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(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]-1-oxopropan-2-yl]decanamide