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CHEBI:210104 - Hibarimicin D

ChEBI IDCHEBI:210104
ChEBI NameHibarimicin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC85H112O38
Net Charge0
Average Mass1741.793
Monoisotopic Mass1740.68316
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]7C[C@H](O)[C@](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/C85H112O38/c1-14-21-81(104)78(121-45-18-16-42(29(3)111-45)117-47-20-23-80(103,33(7)86)35(9)115-47)68(99)71(119-48-26-40(88)60(91)31(5)113-48)39-25-37-24-38-52(62(93)51(37)76(101)84(39,81)106)63(94)56(74(110-13)70(38)108-11)55-64(95)53-54(67(98)73(55)109-12)65(96)57-58(66(53)97)77(102)85(107)59-72(57)123-82(85,22-15-2)79(69(100)75(59)120-49-27-41(89)61(92)32(6)114-49)122-46-19-17-43(30(4)112-46)118-50-28-44(90)83(105,34(8)87)36(10)116-50/h24,29-32,35-36,39-50,59-61,68-69,71-72,75,78-79,88-94,96-97,99-100,103-107H,14-23,25-28H2,1-13H3/t29-,30-,31+,32+,35-,36-,39?,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
InChIKeyNBQIPBWBWLRUKS-VSRBLZJVSA-N
Species of MetaboliteComponentSourceComments
Microbispora (ncbitaxon:2005) - PubMed (9630861)
ChEBI Ontology
Outgoing Relation(s)
Hibarimicin D (CHEBI:210104) is a anthraquinone (CHEBI:22580)
IUPAC Name 
5-[(2S,5S,6R)-5-[(2S,4S,5R,6R)-5-acetyl-4,5-dihydroxy-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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78445170ChemSpider