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CHEBI:205672 - Thalabetaospiramide F3

ChEBI IDCHEBI:205672
ChEBI NameThalabetaospiramide F3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC67H103N9O17
Net Charge0
Average Mass1306.607
Monoisotopic Mass1305.74719
SMILESCCCCCC/C=C\CC(=O)N[C@@H](Cc1ccccc1)[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/C67H103N9O17/c1-12-13-14-15-16-17-21-24-54(83)69-47(31-43-22-19-18-20-23-43)51(80)33-55(84)73-60(40(4)5)64(89)70-49(37-78)53(82)35-57(86)74-61(41(6)7)65(90)71-48(36-77)52(81)34-56(85)72-59(39(2)3)63(88)68-45-27-30-58(87)76(11)62(42(8)9)66(91)75(10)50(67(92)93-38-45)32-44-25-28-46(79)29-26-44/h17-23,25-30,39-42,45,47-53,59-62,77-82H,12-16,24,31-38H2,1-11H3,(H,68,88)(H,69,83)(H,70,89)(H,71,90)(H,72,85)(H,73,84)(H,74,86)/b21-17-,30-27+/t45-,47+,48+,49+,50+,51+,52+,53+,59+,60+,61+,62+/m1/s1
InChIKeyNOKUNBOOOVOELN-NLIFFNELSA-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 F3 (CHEBI:205672) 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-5-oxo-1-phenylpentan-2-yl]dec-3-enamide
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