CHEBI:205706 - Thalabetaospiramide I1

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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 I1
ChEBI ID CHEBI:205706
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H82N8O15
Net Charge 0
Average Mass 1047.258
Monoisotopic Mass 1046.58996
InChI InChI=1S/C51H82N8O15/c1-9-10-11-12-13-14-15-16-40(65)53-36(26-61)46(68)58-44(30(4)5)49(71)55-35(25-60)39(64)24-42(67)54-37(27-62)47(69)57-43(29(2)3)48(70)52-33-19-22-41(66)56-45(31(6)7)50(72)59(8)38(51(73)74-28-33)23-32-17-20-34(63)21-18-32/h17-22,29-31,33,35-39,43-45,60-64H,9-16,23-28H2,1-8H3,(H,52,70)(H,53,65)(H,54,67)(H,55,71)(H,56,66)(H,57,69)(H,58,68)/b22-19+/t33-,35+,36+,37+,38+,39+,43+,44+,45+/m1/s1
InChIKey VQJOVUSTXZYQBX-HBOMXDGKSA-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[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCC)CO)C(C)C)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 I1 (CHEBI:205706) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(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]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide
Manual Xref Database
60597210 ChemSpider
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