CHEBI:225405 - Thalabetaospiramide B1

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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 B1
ChEBI ID CHEBI:225405
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C56H83N7O14
Net Charge 0
Average Mass 1078.315
Monoisotopic Mass 1077.59980
InChI InChI=1S/C56H83N7O14/c1-9-10-11-12-13-14-15-16-46(69)58-41(27-36-17-22-39(65)23-18-36)44(67)29-48(71)62-51(34(4)5)54(74)59-42(31-64)45(68)30-49(72)61-50(33(2)3)53(73)57-38-21-26-47(70)60-52(35(6)7)55(75)63(8)43(56(76)77-32-38)28-37-19-24-40(66)25-20-37/h14-15,17-26,33-35,38,41-45,50-52,64-68H,9-13,16,27-32H2,1-8H3,(H,57,73)(H,58,69)(H,59,74)(H,60,70)(H,61,72)(H,62,71)/b15-14-,26-21?/t38-,41+,42+,43+,44+,45+,50+,51+,52+/m1/s1
InChIKey PUILMNOUWJCJQI-VXOBAHRMSA-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)CC2=CC=C(O)C=C2)C(C)C)CO)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 B1 (CHEBI:225405) 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]-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]dec-3-enamide