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CHEBI:220243 - Hibarimicin I

ChEBI IDCHEBI:220243
ChEBI NameHibarimicin I
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SubmitterMetaboLights
DownloadsMolfile
FormulaC77H100O35
Net Charge0
Average Mass1585.612
Monoisotopic Mass1584.60451
SMILESCCCC1(O)C(O[C@H]2CCC(O)[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(OC7CC(O)C(O)(C(C)=O)C(C)O7)[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/C77H100O35/c1-12-18-73(95)71(110-39-16-14-34(79)25(3)102-39)61(91)64(108-41-22-35(80)53(83)27(5)104-41)33-21-31-20-32-45(55(85)44(31)69(93)76(33,73)97)56(86)49(67(101-11)63(32)99-9)48-57(87)46-47(60(90)66(48)100-10)58(88)50-51(59(46)89)70(94)77(98)52-65(50)112-74(77,19-13-2)72(62(92)68(52)109-42-23-36(81)54(84)28(6)105-42)111-40-17-15-37(26(4)103-40)107-43-24-38(82)75(96,29(7)78)30(8)106-43/h20,25-28,30,33-43,52-54,61-62,64-65,68,71-72,79-86,88-89,91-92,95-98H,12-19,21-24H2,1-11H3/t25-,26-,27+,28+,30?,33?,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
InChIKeyDWVTVJUNKUSADX-LODFJEPCSA-N
Species of MetaboliteComponentSourceComments
Microbispora (ncbitaxon:2005) - PubMed (12014442)
ChEBI Ontology
Outgoing Relation(s)
Hibarimicin I (CHEBI:220243) is a anthraquinone (CHEBI:22580)
IUPAC Name 
5-[(2S,6R)-5-(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,10a,12-pentahydroxy-9-[(2S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-6,9,12,19-tetrahydroxy-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
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