CHEBI:221226 - Scytonemin A

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ChEBI Name Scytonemin A
ChEBI ID CHEBI:221226
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information No supplier information found for this compound.
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Formula C71H106N12O21
Net Charge 0
Average Mass 1463.692
Monoisotopic Mass 1462.75955
InChI InChI=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
InChIKey BQKZAAFVKZMCPR-XLXWSZPNSA-N
SMILES O=C1N2[C@H](C(=O)N[C@@H]([C@H](O)C(=O)N[C@@H](C(=O)NCC(=O)N3[C@H](C(=O)N4C[C@@H]([C@@H]([C@H]4C(N[C@@H](C(N[C@H](C(N[C@@H](C(NCC(N[C@@H]1[C@@H](O)C(C)C)=O)=O)CC5=CC=CC=C5)=O)CCO)=O)CC(C)C)=O)C)O)[C@@H](C)[C@H](C3)O)CO)C[C@@H](OC(=O)[C@@H](NC(=O)C)C)CCCC(O)CC6=CC=CC=C6)[C@@H](C)CC2
Metabolite of Species Details
Scytonema (NCBI:txid1203) See: DOI
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 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
Manual Xref Database
34501431 ChemSpider
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