CHEBI:218297 - Bleomycin A2'-b

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Bleomycin A2'-b
ChEBI ID CHEBI:218297
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H80N18O21S2
Net Charge 0
Average Mass 1369.450
Monoisotopic Mass 1368.51868
InChI InChI=1S/C53H80N18O21S2/c1-18-31(68-44(71-42(18)57)23(10-29(56)75)63-11-22(55)43(58)81)48(85)70-33(39(24-12-60-17-64-24)90-52-41(37(79)35(77)27(13-72)89-52)91-51-38(80)40(92-53(59)87)36(78)28(14-73)88-51)49(86)65-20(3)34(76)19(2)45(82)69-32(21(4)74)47(84)62-9-6-30-66-26(16-93-30)50-67-25(15-94-50)46(83)61-8-5-7-54/h12,15-17,19-23,27-28,32-41,51-52,63,72-74,76-80H,5-11,13-14,54-55H2,1-4H3,(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)/t19-,20+,21+,22-,23-,27-,28+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,51+,52-/m0/s1
InChIKey LSMWJUCWMOCWBF-CTFVQWALSA-N
SMILES S1C(=NC(=C1)C(=O)NCCCN)C=2N=C(CCNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)[C@H](NC(=O)[C@@H](NC(=O)C3=NC(=NC(=C3C)N)[C@@H](NC[C@H](N)C(=O)N)CC(=O)N)[C@@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H]([C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@@H]5O)OC(=O)N)CO)O)CO)C=6NC=NC6)C)C)[C@H](O)C)SC2
Metabolite of Species Details
Streptomyces verticillus (NCBI:txid29309) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Bleomycin A2'-b (CHEBI:218297) is a glycopeptide (CHEBI:24396)
IUPAC Name
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[4-[4-(3-aminopropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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
Manual Xref Database
78442793 ChemSpider
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