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CHEBI:210365 - Hibarimicin A

ChEBI IDCHEBI:210365
ChEBI NameHibarimicin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC85H112O37
Net Charge0
Average Mass1725.794
Monoisotopic Mass1724.68824
SMILESCCCC1(O)C(O[C@H]2CC[C@H](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]5CC[C@H](O[C@H]7CCC(O)(C(C)=O)[C@@H](C)O7)[C@@H](C)O5)C(O)C6OC5C[C@@H](O)[C@@H](O)[C@H](C)O5)c(O)c4c(O)c3C(=O)C21O
InChIInChI=1S/C85H112O37/c1-14-22-82(104)78(120-45-18-16-43(30(3)110-45)116-47-20-24-80(102,34(7)86)36(9)114-47)68(98)71(118-49-28-41(88)60(90)32(5)112-49)40-27-38-26-39-52(62(92)51(38)76(100)84(40,82)105)63(93)56(74(109-13)70(39)107-11)55-64(94)53-54(67(97)73(55)108-12)65(95)57-58(66(53)96)77(101)85(106)59-72(57)122-83(85,23-15-2)79(69(99)75(59)119-50-29-42(89)61(91)33(6)113-50)121-46-19-17-44(31(4)111-46)117-48-21-25-81(103,35(8)87)37(10)115-48/h26,30-33,36-37,40-50,59-61,68-69,71-72,75,78-79,88-93,95-96,98-99,102-106H,14-25,27-29H2,1-13H3/t30-,31-,32+,33+,36-,37-,40?,41-,42-,43+,44+,45+,46+,47-,48+,49+,50?,59?,60+,61+,68?,69?,71?,72?,75?,78?,79?,80+,81?,82?,83?,84?,85?/m1/s1
InChIKeyXGHSXRXEPCUHTN-HTMXLIDQSA-N
Species of MetaboliteComponentSourceComments
Microbispora (ncbitaxon:2005) - PubMed (9630861)
ChEBI Ontology
Outgoing Relation(s)
Hibarimicin A (CHEBI:210365) is a anthraquinone (CHEBI:22580)
IUPAC Name 
5-[(2S,5S,6R)-5-[(2R,6R)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-15-[9-[(2S,5S,6R)-5-[(2S,5R,6R)-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-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-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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