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CHEBI:221226 - Scytonemin A

ChEBI IDCHEBI:221226
ChEBI NameScytonemin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC71H106N12O21
Net Charge0
Average Mass1463.692
Monoisotopic Mass1462.75955
SMILESCC(=O)N[C@@H](C)C(=O)O[C@@H](CCCC(O)Cc1ccccc1)C[C@H]1NC(=O)[C@@H]2[C@@H](C)CCN2C(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2[C@@H](C)[C@@H](O)CN2C(=O)[C@@H]2[C@@H](C)[C@@H](O)CN2C(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H]1O
InChIInChI=1S/C71H106N12O21/c1-36(2)27-49-65(97)75-47(24-26-84)64(96)77-50(29-44-19-14-11-15-20-44)62(94)72-31-54(90)80-56(60(92)37(3)4)69(101)81-25-23-38(5)57(81)66(98)76-48(30-46(104-71(103)41(8)74-42(9)86)22-16-21-45(87)28-43-17-12-10-13-18-43)61(93)68(100)79-51(35-85)63(95)73-32-55(91)82-33-52(88)40(7)59(82)70(102)83-34-53(89)39(6)58(83)67(99)78-49/h10-15,17-20,36-41,45-53,56-61,84-85,87-89,92-93H,16,21-35H2,1-9H3,(H,72,94)(H,73,95)(H,74,86)(H,75,97)(H,76,98)(H,77,96)(H,78,99)(H,79,100)(H,80,90)/t38-,39-,40-,41-,45?,46-,47-,48+,49+,50+,51+,52-,53-,56+,57-,58-,59-,60-,61-/m0/s1
InChIKeyBQKZAAFVKZMCPR-XLXWSZPNSA-N
Species of MetaboliteComponentSourceComments
Scytonema (ncbitaxon:1203) - DOI (10.1021/jo00241a033)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Scytonemin A (CHEBI:221226) is a peptide (CHEBI:16670)
IUPAC Name 
[(2S)-1-[(3S,4R,5R,12R,15S,16R,19S,20S,25R,31R,34S,37R,40S,41R,42R)-31-benzyl-5,15,42-trihydroxy-34-(2-hydroxyethyl)-12-(hydroxymethyl)-25-[(1S)-1-hydroxy-2-methylpropyl]-4,20,41-trimethyl-37-(2-methylpropyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-6-hydroxy-7-phenylheptan-2-yl] (2S)-2-acetamidopropanoate
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