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CHEBI:225062 - Tetrocarcin E2

ChEBI IDCHEBI:225062
ChEBI NameTetrocarcin E2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H66N2O17
Net Charge0
Average Mass955.064
Monoisotopic Mass954.43615
SMILESCOC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2/C=C/C(C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](OC(C)=O)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(O)=C3C(=O)OC4(CC(C=O)=C[C@H](O)[C@H]4C=C2C)C3=O)C[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C49H66N2O17/c1-22-11-14-34(66-37-20-47(8,51(60)61)42(27(6)64-37)50-46(59)62-10)23(2)16-32-33(54)17-29(21-52)19-49(32)44(57)38(45(58)68-49)43(56)48(9)31(22)13-12-30-39(48)24(3)15-25(4)41(30)67-36-18-35(65-28(7)53)40(55)26(5)63-36/h11-14,16-17,21-22,24-27,30-37,39-42,54-56H,15,18-20H2,1-10H3,(H,50,59)/b14-11+,23-16?,43-38?/t22?,24-,25-,26-,27+,30-,31-,32+,33-,34-,35+,36-,37-,39+,40-,41-,42-,47-,48+,49?/m0/s1
InChIKeyCJWOJYUQTRKAKJ-RELWGNSHSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - PubMed (7142015)
ChEBI Ontology
Outgoing Relation(s)
Tetrocarcin E2 (CHEBI:225062) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
[(2S,3S,4R,6R)-6-[[(5S,6R,9S,10E,13S,16S,17S,18S,20S,21R,22R)-3-ormyl-5,23-dihydroxy-9-[(2R,4S,5R,6R)-5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,10,14,23-pentaen-17-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] acetate