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CHEBI:205666 - Thalabetaospiramide F2

Default Structure
ChEBI IDCHEBI:205666
ChEBI NameThalabetaospiramide F2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC67H103N9O18
Net Charge0
Average Mass1322.606
Monoisotopic Mass1321.74211
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)[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/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
InChIKeyBXMCECKXTSSKEJ-HRCRPDJVSA-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 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
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