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CHEBI:226468 - Amycolatopsin A

ChEBI IDCHEBI:226468
ChEBI NameAmycolatopsin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H98O23
Net Charge0
Average Mass1187.421
Monoisotopic Mass1186.64989
SMILESCOCCC[C@H]1O[C@@](O)([C@H](C)C2CC(OC)C(O)C=C(C)/C=C(C)/C=C(\C)C(O[C@H]3O[C@H](C)[C@@H](OC)[C@H](O)[C@H]3O)C(C)/C=C(CO)/C=C(OC)/C=C(\C)C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1
WURCSWURCS=2.0/3,3,2/[ad222m-1b_1-5][a2122m-1a_1-5_4*OC][ad522m-1b_1-5_3*C]/1-2-3/a1n2-b1n1*1OC^XC^XC=^ZCC=^ZCC=^ECCOC^XC^RC^SC^RC^RC^SO*2/18C^RCCCOC/21O$15/18C/17O/16OC/15O/14C/13CC^XC^XC=^XCC=^ECC=^EC$3/42C/40C/38C/36O/35OC/11=O/10C/8OC/6CO/4C_a4-c1
InChIInChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3/b30-20+,31-22?,32-21+,34-24+,39-23-,40-25-/t33?,35-,36-,37-,38-,41?,42+,43?,44?,45-,46+,47+,48-,49-,50?,51-,52-,53-,54-,55-,57-,58-,59-,60+/m1/s1
InChIKeyVGMCXRHEZZYRBZ-WYTJLORSSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsis (ncbitaxon:1813) - PubMed (29066791)
ChEBI Ontology
Outgoing Relation(s)
Amycolatopsin A (CHEBI:226468) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(3E,5Z,7Z,11E,13E)-20-[(1R)-1-[(2S,3R,4R,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one