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CHEBI:210076 - Gavibamycin A3

ChEBI IDCHEBI:210076
ChEBI NameGavibamycin A3
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SubmitterMetaboLights
DownloadsMolfile
FormulaC60H88Cl2O32
Net Charge0
Average Mass1392.238
Monoisotopic Mass1390.46358
SMILESCOCC1OC(OC2OCC3OC4(OC3C2OC(=O)C(C)C)OC(C)C(O)(C(C)O)C2OCOC24)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2CC3(C)OC4(CC(O)C(OC5CC(O)C(OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6O)C(C)O5)C(C)O4)OC3C(C)O2)C1O
WURCSWURCS=2.0/5,5,4/[axxxxh-1x_1-5_2*OC_6*OC][axxxh-1x_1-5_3-4*OC^XO*/3C^XC^XC^XC^XO$3/9C/8C^XC/12O/8O/7OCO$6_2*OCCC/4C/3=O][axxxxm-1x_1-5_4*OC][adXxxm-1x_1-5_3*C][adxxxm-1x_1-5_4*OC(CCCCCC$4/9)O(/8)Cl(/7)O(/6)Cl(/5)C/3=O]/1-2-3-4-5/d3n2-d4n2-e1n1*1OC^XC^XOC^XO*2/6O*2/6CC^X$3/12O/4C_a1-b1_a4-c1_c3-d1
InChIInChI=1S/C60H88Cl2O32/c1-20(2)52(70)86-48-45-31(91-60(92-45)51-50(77-19-78-51)59(72,26(8)63)27(9)90-60)18-76-55(48)88-56-47(75-13)39(68)44(30(82-56)17-73-11)87-54-40(69)46(43(74-12)23(5)81-54)84-33-16-57(10)49(25(7)80-33)93-58(94-57)15-29(65)42(24(6)89-58)83-32-14-28(64)41(22(4)79-32)85-53(71)34-21(3)35(61)38(67)36(62)37(34)66/h20,22-33,39-51,54-56,63-69,72H,14-19H2,1-13H3
InChIKeyWWSKIAYQZBVDBA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (11410376)
ChEBI Ontology
Outgoing Relation(s)
Gavibamycin A3 (CHEBI:210076) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[4-hydroxy-6-[4'-hydroxy-6-[3-hydroxy-2-[4-hydroxy-6-[7'-hydroxy-7'-(1-hydroxyethyl)-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-2-methyloxan-3-yl] 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate
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