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CHEBI:224419 - Angelmicin B

ChEBI IDCHEBI:224419
ChEBI NameAngelmicin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC85H112O37
Net Charge0
Average Mass1725.794
Monoisotopic Mass1724.68824
SMILESCCC[C@]1(O)[C@H](O[C@H]2CC[C@@H](O[C@@H]3CC[C@](O)(C(C)=O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](O)[C@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@H](C)O2)[C@H]2Cc3cc4c(OC)c(OC)c(C5=C(OC)C(=O)c6c(O)c7c(c(O)c6C5=O)C(=O)[C@@]5(O)[C@@H]6[C@@H](O[C@H]8C[C@@H](O)[C@H](O)[C@H](C)O8)[C@H](O)[C@@H](O[C@H]8CC[C@@H](O[C@H]9CC[C@](O)(C(C)=O)[C@H](C)O9)[C@H](C)O8)[C@@]5(CCC)O[C@H]76)c(O)c4c(O)c3C(=O)[C@@]21O
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-NNJBOZFXSA-N
Species of MetaboliteComponentSourceComments
Microbispora (ncbitaxon:2005) - PubMed (8407594)
ChEBI Ontology
Outgoing Relation(s)
Angelmicin B (CHEBI:224419) is a anthraquinone (CHEBI:22580)
IUPAC Name 
(2S,4R,5R,6S,7R,8S,9R)-15-[(6aR,7R,8S,9R,10S,10aR)-9-[(2S,5R,6R)-5-[(2S,5R,6R)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,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]-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S,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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