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CHEBI:219448 - Geldanamycin C

ChEBI IDCHEBI:219448
ChEBI NameGeldanamycin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H68N4O21S
Net Charge0
Average Mass1045.124
Monoisotopic Mass1044.40968
SMILESCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C(SC[C@H](NC(C)=O)C(=O)N[C@H]3[C@@H](OC4[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)C1=O)C2=O
InChIInChI=1S/C46H68N4O21S/c1-17-12-22-30(54)27(49-43(63)18(2)10-9-11-24(66-6)39(71-46(47)65)20(4)14-19(3)29(53)25(13-17)67-7)42(38(62)40(22)68-8)72-16-23(48-21(5)52)44(64)50-28-32(56)31(55)26(15-51)69-45(28)70-41-36(60)34(58)33(57)35(59)37(41)61/h9-11,14,17,19,23-26,28-29,31-37,39,41,45,51,53,55-61H,12-13,15-16H2,1-8H3,(H2,47,65)(H,48,52)(H,49,63)(H,50,64)/b11-9-,18-10+,20-14+/t17-,19+,23+,24+,25+,26-,28-,29-,31-,32-,33?,34-,35+,36-,37-,39+,41?,45-/m1/s1
InChIKeyGZTUJHIGOQXOGU-SFBHKTAZSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies AD-23-14 (ncbitaxon:1571120) - PubMed (28140487)
ChEBI Ontology
Outgoing Relation(s)
Geldanamycin C (CHEBI:219448) is a N-acyl-hexosamine (CHEBI:21656)
IUPAC Name 
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-21-[(2R)-2-acetamido-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulanyl-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
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78440631ChemSpider