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CHEBI:205661 - Thalabetaospiramide F1

ChEBI IDCHEBI:205661
ChEBI NameThalabetaospiramide F1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC66H101N9O18
Net Charge0
Average Mass1308.579
Monoisotopic Mass1307.72646
SMILESCCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C66H101N9O18/c1-11-12-13-14-15-16-17-18-53(83)68-46(29-41-19-24-44(78)25-20-41)50(80)31-55(85)73-59(38(4)5)63(89)69-48(35-77)52(82)33-57(87)74-60(39(6)7)64(90)70-47(34-76)51(81)32-56(86)72-58(37(2)3)62(88)67-43-23-28-54(84)71-61(40(8)9)65(91)75(10)49(66(92)93-36-43)30-42-21-26-45(79)27-22-42/h16-17,19-28,37-40,43,46-52,58-61,76-82H,11-15,18,29-36H2,1-10H3,(H,67,88)(H,68,83)(H,69,89)(H,70,90)(H,71,84)(H,72,86)(H,73,85)(H,74,87)/b17-16-,28-23+/t43-,46+,47+,48+,49+,50+,51+,52+,58+,59+,60+,61+/m1/s1
InChIKeyJSVXQGMYYQCELK-ISWKKUMKSA-N
Species of MetaboliteComponentSourceComments
Thalassospiraspecies (ncbitaxon:1912094) - PubMed (27875306)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thalabetaospiramide F1 (CHEBI:205661) 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-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]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]dec-3-enamide
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