CHEBI:199415 - Thalabetaospiramide A3

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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 A3
ChEBI ID CHEBI:199415
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C54H81N7O13
Net Charge 0
Average Mass 1036.278
Monoisotopic Mass 1035.58924
InChI InChI=1S/C54H81N7O13/c1-9-10-11-12-13-14-15-16-44(66)56-40(27-35-17-22-38(63)23-18-35)50(69)60-48(33(4)5)52(71)57-41(30-62)43(65)29-46(68)59-47(32(2)3)51(70)55-37-21-26-45(67)58-49(34(6)7)53(72)61(8)42(54(73)74-31-37)28-36-19-24-39(64)25-20-36/h17-26,32-34,37,40-43,47-49,62-65H,9-16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1
InChIKey FHLFFCATPDCXHT-KXITYYSLSA-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@@H](NC(=O)CCCCCCCCC)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 A3 (CHEBI:199415) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(2S)-1-[[(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-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide