CHEBI:212315 - Sansanmycin C

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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 Sansanmycin C
ChEBI ID CHEBI:212315
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H49N9O12S
Net Charge 0
Average Mass 879.940
Monoisotopic Mass 879.32214
InChI InChI=1S/C40H49N9O12S/c1-21(48(2)36(55)27(41)16-22-7-6-8-24(50)15-22)33(35(54)43-20-25-18-31(51)37(61-25)49-13-11-32(52)46-40(49)59)47-34(53)29(12-14-62(3)60)44-39(58)45-30(38(56)57)17-23-19-42-28-10-5-4-9-26(23)28/h4-11,13,15,19-21,27,29-31,33,37,42,50-51H,12,14,16-18,41H2,1-3H3,(H,43,54)(H,47,53)(H,56,57)(H2,44,45,58)(H,46,52,59)/b25-20+
InChIKey PGJWAEOEBLIGSQ-LKUDQCMESA-N
SMILES S(=O)(CCC(NC(=O)NC(C(=O)O)CC=1C2=C(C=CC=C2)NC1)C(=O)NC(C(=O)N/C=C\3/OC(N4C(=O)NC(=O)C=C4)C(C3)O)C(N(C(=O)C(N)CC5=CC(O)=CC=C5)C)C)C
Metabolite of Species Details
Streptomycesspecies (NCBI:txid1931) 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 )
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ChEBI Ontology
Outgoing Sansanmycin C (CHEBI:212315) is a dipeptide (CHEBI:46761)
IUPAC Name
2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
Manual Xref Database
78444289 ChemSpider
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