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CHEBI:197543 - Hibarimicin E

ChEBI IDCHEBI:197543
ChEBI NameHibarimicin E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC77H100O34
Net Charge0
Average Mass1569.613
Monoisotopic Mass1568.60960
SMILESCCCC1(O)C(O[C@H]2CCC(O[C@H]3CC[C@@](O)(C(C)=O)[C@H](C)O3)[C@@H](C)O2)C(O)C(O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)C2Cc3cc4c(OC)c(OC)c(C5=C(OC)C(=O)c6c(O)c7c(c(O)c6C5=O)C(=O)C5(O)C6C7OC5(CCC)C(O[C@H]5CCC(O)[C@@H](C)O5)C(O)C6O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)c(O)c4c(O)c3C(=O)C21O
InChIInChI=1S/C77H100O34/c1-12-19-74(95)71(109-40-17-15-38(27(4)102-40)106-41-18-21-73(94,30(7)78)31(8)105-41)61(90)64(107-42-24-36(80)53(82)28(5)103-42)34-23-32-22-33-45(55(84)44(32)69(92)76(34,74)96)56(85)49(67(100-11)63(33)98-9)48-57(86)46-47(60(89)66(48)99-10)58(87)50-51(59(46)88)70(93)77(97)52-65(50)111-75(77,20-13-2)72(110-39-16-14-35(79)26(3)101-39)62(91)68(52)108-43-25-37(81)54(83)29(6)104-43/h22,26-29,31,34-43,52-54,61-62,64-65,68,71-72,79-85,87-88,90-91,94-97H,12-21,23-25H2,1-11H3/t26-,27-,28+,29+,31+,34?,35?,36-,37-,38?,39+,40+,41+,42+,43+,52?,53+,54+,61?,62?,64?,65?,68?,71?,72?,73-,74?,75?,76?,77?/m1/s1
InChIKeyQETQXVGQENIMIR-XYHXNMECSA-N
Species of MetaboliteComponentSourceComments
Microbispora (ncbitaxon:2005) - PubMed (12014442)
ChEBI Ontology
Outgoing Relation(s)
Hibarimicin E (CHEBI:197543) is a anthraquinone (CHEBI:22580)
IUPAC Name 
15-[9-[(2S,6R)-5-[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,12,19-tetrahydroxy-5-[(2S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione
Manual XrefsDatabases
78445002ChemSpider