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CHEBI:205141 - Thalabetaospiramide A1

ChEBI IDCHEBI:205141
ChEBI NameThalabetaospiramide A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H79N7O13
Net Charge0
Average Mass1034.262
Monoisotopic Mass1033.57359
SMILESCCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1C=CC(=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
InChIInChI=1S/C54H79N7O13/c1-9-10-11-12-13-14-15-16-44(66)56-40(27-35-17-22-38(63)23-18-35)50(69)60-48(33(4)5)52(71)57-41(30-62)43(65)29-46(68)59-47(32(2)3)51(70)55-37-21-26-45(67)58-49(34(6)7)53(72)61(8)42(54(73)74-31-37)28-36-19-24-39(64)25-20-36/h14-15,17-26,32-34,37,40-43,47-49,62-65H,9-13,16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/b15-14-,26-21?/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1
InChIKeyFKBKJZKHGZMVNM-NKAXUFOKSA-N
Species of MetaboliteComponentSourceComments
Thalassospiraspecies CNJ-328 (ncbitaxon:1283305) - PubMed (23270364)
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 A1 (CHEBI:205141) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]dec-3-enamide