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CHEBI:204199 - Chromomycin SA3

ChEBI IDCHEBI:204199
ChEBI NameChromomycin SA3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H74O24
Net Charge0
Average Mass1083.140
Monoisotopic Mass1082.45700
SMILESCO[C@@H]1[C@H](O)C[C@@H](O[C@@H]2C[C@H](Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]6C[C@](C)(O)[C@@H](O)[C@H](C)O6)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H]([C@H](OC)C(=O)O)C5)O[C@H](C)[C@@H]2OC(C)=O)O[C@@H]1C
WURCSWURCS=2.0/4,5,4/[ad122m-1b_1-5][ad112m-1b_1-5_4*OCC/3=O][ad112m-1a_1-5_4*OC][ad611m-1a_1-5_3*C]/1-2-3-1-4/a1n2-b1n1*1O(CCCCCCCC$5/6CC$3/12)C(/11)O(/9)CC^SC^SCO/18=O/17OC/16C^SO*2/23C($8/7)O/26=O_a3-d1_b3-c1_d3-e1
InChIInChI=1S/C52H74O24/c1-19-30(72-36-17-33(47(23(5)69-36)71-25(7)53)75-34-14-29(54)46(64-9)22(4)68-34)13-27-11-26-12-28(49(65-10)51(61)62)48(45(59)40(26)44(58)39(27)41(19)55)76-37-16-31(42(56)21(3)67-37)73-35-15-32(43(57)20(2)66-35)74-38-18-52(8,63)50(60)24(6)70-38/h11,13,20-24,28-29,31-38,42-43,46-50,54-58,60,63H,12,14-18H2,1-10H3,(H,61,62)/t20-,21-,22-,23-,24+,28-,29-,31-,32-,33-,34-,35+,36+,37+,38+,42-,43-,46+,47+,48+,49+,50+,52+/m1/s1
InChIKeyQEEWAFQSSOXMIW-GYCRCYRZSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (21807523)
ChEBI Ontology
Outgoing Relation(s)
Chromomycin SA3 (CHEBI:204199) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(2S)-2-[(2R,3S)-7-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid
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