CHEBI:206779 - Sansanmycin O

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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 O
ChEBI ID CHEBI:206779
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C41H49N9O11S
Net Charge 0
Average Mass 875.960
Monoisotopic Mass 875.32722
InChI InChI=1S/C41H49N9O11S/c1-21(49(2)37(56)29-15-22-7-6-10-31(51)26(22)20-43-29)34(36(55)44-19-24-17-32(52)38(61-24)50-13-11-33(53)47-41(50)60)48-35(54)28(12-14-62-3)45-40(59)46-30(39(57)58)16-23-18-42-27-9-5-4-8-25(23)27/h4-11,13,18-19,21,28-30,32,34,38,42-43,51-52H,12,14-17,20H2,1-3H3,(H,44,55)(H,48,54)(H,57,58)(H2,45,46,59)(H,47,53,60)/b24-19-/t21-,28-,29-,30-,32+,34-,38+/m0/s1
InChIKey OZXJFQKLEJFTBX-AAENJXTMSA-N
SMILES S(CC[C@H](NC(=O)N[C@H](C(=O)O)CC=1C2=C(C=CC=C2)NC1)C(=O)N[C@H](C(=O)N/C=C/3\O[C@@H](N4C(=O)NC(=O)C=C4)[C@@H](C3)O)[C@@H](N(C(=O)[C@H]5NCC=6C(O)=CC=CC6C5)C)C)C
Metabolite of Species Details
Streptomycesspecies SS (NCBI:txid260742) 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 Sansanmycin O (CHEBI:206779) is a dipeptide (CHEBI:46761)
IUPAC Name
(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
Manual Xref Database
78437875 ChemSpider
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