CHEBI:205681 - Thalabetaospiramide H1

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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 H1
ChEBI ID CHEBI:205681
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H64N6O11
Net Charge 0
Average Mass 816.994
Monoisotopic Mass 816.46331
InChI InChI=1S/C41H64N6O11/c1-7-8-9-10-11-12-13-14-33(51)43-30(22-48)37(53)44-31(23-49)38(54)46-35(25(2)3)39(55)42-28-17-20-34(52)45-36(26(4)5)40(56)47(6)32(41(57)58-24-28)21-27-15-18-29(50)19-16-27/h15-20,25-26,28,30-32,35-36,48-50H,7-14,21-24H2,1-6H3,(H,42,55)(H,43,51)(H,44,53)(H,45,52)(H,46,54)/b20-17+/t28-,30+,31+,32+,35+,36+/m1/s1
InChIKey XBVJLWBRVUIKQO-RBGYKHSKSA-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)CCCCCCCCC)CO)CO)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 H1 (CHEBI:205681) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]decanamide
Manual Xref Database
60597206 ChemSpider
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