CHEBI:205666 - Thalabetaospiramide F2

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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 F2
ChEBI ID CHEBI:205666
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C67H103N9O18
Net Charge 0
Average Mass 1322.606
Monoisotopic Mass 1321.74211
InChI InChI=1S/C67H103N9O18/c1-12-13-14-15-16-17-18-19-54(84)69-47(30-42-20-25-45(79)26-21-42)51(81)32-55(85)73-60(39(4)5)64(90)70-49(36-78)53(83)34-57(87)74-61(40(6)7)65(91)71-48(35-77)52(82)33-56(86)72-59(38(2)3)63(89)68-44-24-29-58(88)76(11)62(41(8)9)66(92)75(10)50(67(93)94-37-44)31-43-22-27-46(80)28-23-43/h17-18,20-29,38-41,44,47-53,59-62,77-83H,12-16,19,30-37H2,1-11H3,(H,68,89)(H,69,84)(H,70,90)(H,71,91)(H,72,86)(H,73,85)(H,74,87)/b18-17-,29-24+/t44-,47+,48+,49+,50+,51+,52+,53+,59+,60+,61+,62+/m1/s1
InChIKey BXMCECKXTSSKEJ-HRCRPDJVSA-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@@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)CO)C(C)C)CC3=CC=C(O)C=C3)C)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 F2 (CHEBI:205666) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(Z)-N-[(2S,3S)-5-[[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,9E,11R)-3-[(4-hydroxyphenyl)methyl]-4,7-dimethyl-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]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]dec-3-enamide
Manual Xref Database
60597203 ChemSpider
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