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CHEBI:205656 - Thalabetaospiramide E2

ChEBI IDCHEBI:205656
ChEBI NameThalabetaospiramide E2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H93N9O17
Net Charge0
Average Mass1188.428
Monoisotopic Mass1187.66894
SMILESCCCCCC/C=C\CC(=O)N[C@@H](CO)C(=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/C58H93N9O17/c1-11-12-13-14-15-16-17-18-45(74)60-41(30-70)53(78)66-51(34(6)7)56(81)62-40(29-69)44(73)27-48(77)65-50(33(4)5)55(80)61-39(28-68)43(72)26-47(76)64-49(32(2)3)54(79)59-37-21-24-46(75)63-52(35(8)9)57(82)67(10)42(58(83)84-31-37)25-36-19-22-38(71)23-20-36/h16-17,19-24,32-35,37,39-44,49-52,68-73H,11-15,18,25-31H2,1-10H3,(H,59,79)(H,60,74)(H,61,80)(H,62,81)(H,63,75)(H,64,76)(H,65,77)(H,66,78)/b17-16-,24-21+/t37-,39+,40+,41+,42+,43+,44+,49+,50+,51+,52+/m1/s1
InChIKeyPSRDRBBIVXKRCE-ZEVMCWGUSA-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 E2 (CHEBI:205656) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-1-[[(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-oxopropan-2-yl]dec-3-enamide
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