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CHEBI:220481 - Ansamitocinoside P-2

Default Structure
ChEBI IDCHEBI:220481
ChEBI NameAnsamitocinoside P-2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H49ClN2O14
Net Charge0
Average Mass769.241
Monoisotopic Mass768.28723
SMILESCCC(=O)O[C@H]1CC(=O)N(C2OC(CO)C(O)C(O)C2O)c2cc(cc(OC)c2Cl)C/C(C)=C\C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChIInChI=1S/C36H49ClN2O14/c1-7-27(42)52-25-14-26(41)39(33-31(45)30(44)29(43)23(16-40)50-33)20-12-19(13-21(48-5)28(20)37)11-17(2)9-8-10-24(49-6)36(47)15-22(51-34(46)38-36)18(3)32-35(25,4)53-32/h8-10,12-13,18,22-25,29-33,40,43-45,47H,7,11,14-16H2,1-6H3,(H,38,46)/b10-8-,17-9-/t18-,22+,23?,24-,25+,29?,30?,31?,32+,33?,35+,36+/m1/s1
InChIKeyBTDUKKIERMMEAH-BKTHIDDHSA-N
Species of MetaboliteComponentSourceComments
Actinosynnema pretiosum (ncbitaxon:42197) - PubMed (15303496)
ChEBI Ontology
Outgoing Relation(s)
Ansamitocinoside P-2 (CHEBI:220481) is a O-acyl carbohydrate (CHEBI:52782)
Ansamitocinoside P-2 (CHEBI:220481) is a fatty acid derivative (CHEBI:61697)
IUPAC Name 
[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] propanoate