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CHEBI:225253 - Bleomycin demethyl A2

ChEBI IDCHEBI:225253
ChEBI NameBleomycin demethyl A2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC54H81N17O21S3
Net Charge0
Average Mass1400.541
Monoisotopic Mass1399.49551
SMILESCSCCCNC(=O)c1csc(-c2csc(CCNC(=O)[C@H](NC(=O)[C@H](C)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)c3nc([C@H](CC(N)=O)NC[C@@H](N)C(N)=O)nc(N)c3C)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](OC(N)=O)[C@H]3O)c3cncn3)[C@H](C)O)n2)n1
InChIInChI=1S/C54H81N17O21S3/c1-19-32(68-45(71-43(19)57)24(11-30(56)75)63-12-23(55)44(58)81)49(85)70-34(40(25-13-60-18-64-25)90-53-42(38(79)36(77)28(14-72)89-53)91-52-39(80)41(92-54(59)87)37(78)29(15-73)88-52)50(86)65-21(3)35(76)20(2)46(82)69-33(22(4)74)48(84)62-9-7-31-66-27(17-94-31)51-67-26(16-95-51)47(83)61-8-6-10-93-5/h13,16-18,20-24,28-29,33-42,52-53,63,72-74,76-80H,6-12,14-15,55H2,1-5H3,(H2,56,75)(H2,58,81)(H2,59,87)(H,60,64)(H,61,83)(H,62,84)(H,65,86)(H,69,82)(H,70,85)(H2,57,68,71)/t20-,21+,22+,23-,24+,28+,29-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,52+,53+/m1/s1
InChIKeyFWTQNWDTHLXHFI-MNDGTESASA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (4131335)
ChEBI Ontology
Outgoing Relation(s)
Bleomycin demethyl A2 (CHEBI:225253) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2R)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3S,4R)-3-hydroxy-5-[[(2R,3S)-3-hydroxy-1-[2-[4-[4-(3-methylsulanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
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