CHEBI:225067 - Tetrocarcin E1

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Tetrocarcin E1
ChEBI ID CHEBI:225067
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H66N2O17
Net Charge 0
Average Mass 955.064
Monoisotopic Mass 954.43615
InChI InChI=1S/C49H66N2O17/c1-22-11-14-35(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)40(30)67-36-18-34(55)41(26(5)63-36)65-28(7)53/h11-13,16-17,21,24-27,30-37,39-42,54-56H,14-15,18-20H2,1-10H3,(H,50,59)/b22-11-,23-16?,43-38?/t24-,25-,26-,27+,30-,31-,32+,33-,34+,35-,36-,37-,39+,40?,41-,42-,47-,48+,49?/m0/s1
InChIKey UPGCLGGUWMZOEW-CRLATIJLSA-N
SMILES O=[N+]([O-])[C@@]1([C@@H](NC(=O)OC)[C@H](O[C@H](C1)O[C@@H]2C(=C[C@H]3C4(OC(=O)C(C4=O)=C([C@@]5([C@H](C(=CC2)C)C=C[C@@H]6C(O[C@@H]7O[C@H]([C@H](OC(=O)C)[C@@H](C7)O)C)[C@@H](C)C[C@@H]([C@@H]56)C)C)O)CC(C=O)=C[C@@H]3O)C)C)C
Metabolite of Species Details
Micromonospora (NCBI:txid1873) See: PubMed
ChEBI Ontology
Outgoing Tetrocarcin E1 (CHEBI:225067) is a sesterterpenoid (CHEBI:26660)
IUPAC Name
[(2S,3R,4R,6R)-6-[[(5S,6R,9S,11Z,13S,16S,18S,20S,21R,22S)-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-3,7,11,14,23-pentaen-17-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate