CHEBI:227626 - Thalabetaospiramide B2

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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 B2
ChEBI ID CHEBI:227626
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C50H79N7O14
Net Charge 0
Average Mass 1002.217
Monoisotopic Mass 1001.56850
InChI InChI=1S/C50H79N7O14/c1-9-10-11-12-13-14-15-16-40(63)52-35(26-58)38(61)24-42(65)56-45(30(4)5)48(68)53-36(27-59)39(62)25-43(66)55-44(29(2)3)47(67)51-33-19-22-41(64)54-46(31(6)7)49(69)57(8)37(50(70)71-28-33)23-32-17-20-34(60)21-18-32/h14-15,17-22,29-31,33,35-39,44-46,58-62H,9-13,16,23-28H2,1-8H3,(H,51,67)(H,52,63)(H,53,68)(H,54,64)(H,55,66)(H,56,65)/b15-14-,22-19?/t33-,35+,36+,37+,38+,39+,44+,45+,46+/m1/s1
InChIKey GCLLLWFQLSIGIH-FFIMJHRBSA-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@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)C/C=C\CCCCCC)CO)C(C)C)CO)C(C)C)CC2=CC=C(O)C=C2)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 B2 (CHEBI:227626) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(Z)-N-[(2S,3S)-5-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,3-dihydroxy-5-oxopentan-2-yl]dec-3-enamide