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CHEBI:201582 - Thalabetaospiramide A4

ChEBI IDCHEBI:201582
ChEBI NameThalabetaospiramide A4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H81N7O12
Net Charge0
Average Mass984.246
Monoisotopic Mass983.59432
SMILESCCCCCC/C=C\CC(=O)N[C@@H](CC(C)C)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/C51H81N7O12/c1-11-12-13-14-15-16-17-18-41(62)53-37(25-30(2)3)47(65)57-45(32(6)7)49(67)54-38(28-59)40(61)27-43(64)56-44(31(4)5)48(66)52-35-21-24-42(63)55-46(33(8)9)50(68)58(10)39(51(69)70-29-35)26-34-19-22-36(60)23-20-34/h16-17,19-24,30-33,35,37-40,44-46,59-61H,11-15,18,25-29H2,1-10H3,(H,52,66)(H,53,62)(H,54,67)(H,55,63)(H,56,64)(H,57,65)/b17-16-,24-21?/t35-,37+,38+,39+,40+,44+,45+,46+/m1/s1
InChIKeyLCUIMXBTIQXBRX-ZLKAPOBXSA-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 A4 (CHEBI:201582) 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]-4-methyl-1-oxopentan-2-yl]dec-3-enamide