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CHEBI:222944 - Trestatin A

ChEBI IDCHEBI:222944
ChEBI NameTrestatin A
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FormulaC56H94N2O40
Net Charge0
Average Mass1435.342
Monoisotopic Mass1434.53829
SMILESC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO)O[C@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](C)[C@@H](N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)31(72)26(16)67)29(70)38(79)50(86-12)94-46-19(8-62)89-52(41(82)34(46)75)93-45-15(6-60)4-17(27(68)33(45)74)58-24-13(2)87-51(39(80)30(24)71)95-47-20(9-63)90-53(42(83)35(47)76)96-48-21(10-64)91-54(43(84)36(48)77)97-49-22(11-65)92-56(44(85)37(49)78)98-55-40(81)32(73)28(69)18(7-61)88-55/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,16+,17+,18+,19-,20+,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-/m1/s1
InChIKeyPYVAAPGPTLLDGV-FTLKKVDPSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (6605334)
ChEBI Ontology
Outgoing Relation(s)
Trestatin A (CHEBI:222944) is a amino cyclitol (CHEBI:61689)
Trestatin A (CHEBI:222944) is a glycoside (CHEBI:24400)
IUPAC Name 
(2R,3R,4S,5R,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-5-[(2R,3S,4R,5R,6S)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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78443047ChemSpider