CHEBI:225151 - Tetrocarcin B

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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 B
ChEBI ID CHEBI:225151
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C61H86N2O22
Net Charge 0
Average Mass 1199.351
Monoisotopic Mass 1198.56722
InChI InChI=1S/C61H86N2O22/c1-27-13-16-43(82-48-24-59(10,63(73)74)54(34(8)79-48)62-58(72)75-12)28(2)18-40-41(66)19-36(25-64)23-61(40)56(70)49(57(71)85-61)55(69)60(11)39(27)15-14-38-50(60)29(3)17-30(4)52(38)84-47-22-45(53(33(7)78-47)80-35(9)65)81-37-20-44(31(5)76-26-37)83-46-21-42(67)51(68)32(6)77-46/h13-15,18-19,25,29-34,37-48,50-54,66-69H,16-17,20-24,26H2,1-12H3,(H,62,72)/b27-13-,28-18?,55-49?/t29-,30-,31?,32?,33-,34+,37?,38-,39-,40+,41-,42?,43-,44?,45+,46?,47-,48-,50+,51?,52?,53-,54-,59-,60+,61?/m0/s1
InChIKey VTKZSPDLXGUJCG-COUSUYLLSA-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)OC8COC(C)C(C8)OC9OC(C(O)C(C9)O)C)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 B (CHEBI:225151) is a sesterterpenoid (CHEBI:26660)
IUPAC Name
[(2S,3S,4R,6R)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-3-yl]oxy-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]-2-methyloxan-3-yl] acetate