Mulundocandin
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Formula: C48H77N7O16
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Molecular weight: 1008.20
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Smiles: CCC(C)CCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)CO)C)O)O)O
Mulundocandin
Names
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Mycotoxin name: Mulundocandin
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First synonym: Mulundocandin
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Synonyms: Mulundocandin,UNII-LGZ0KKQ79A,LGZ0KKQ79A,108351-20-8,Q27282978,Echinocandin B, 1-(4,5-dihydroxy-N-(12-methyl-1-oxotetradecyl)ornithine)-5-serine-,Echinocandin B, 1-(4,5-dihydroxy-N2-(12-methyl-1-oxotetradecyl)ornithine)-5-serine-
Identifiers / External links
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CAS: 108351-20-8
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PubChem CID: 121225706
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ChemSpiderID: 58828201
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US FDA (UNII): UNII-LGZ0KKQ79A
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Wikidata (wiki): Q79,Q27282978
Structure
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Smiles: CCC(C)CCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)CO)C)O)O)O
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Isomeric smiles: CCC(C)CCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](C(C4=CC=C(C=C4)O)O)O)CO)C)O)O)O
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Inchi: InChI=1S/C48H77N7O16/c1-5-25(2)14-12-10-8-6-7-9-11-13-15-35(61)49-31-21-34(60)44(67)53-46(69)38-39(62)26(3)22-55(38)47(70)32(24-56)50-45(68)37(41(64)40(63)28-16-18-29(58)19-17-28)52-43(66)33-20-30(59)23-54(33)48(71)36(27(4)57)51-42(31)65/h16-19,25-27,30-34,36-41,44,56-60,62-64,67H,5-15,20-24H2,1-4H3,(H,49,61)(H,50,68)(H,51,65)(H,52,66)(H,53,69)/t25?,26-,27+,30+,31-,32-,33-,34+,36-,37-,38-,39-,40?,41-,44+/m0/s1
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Inchikey: WUPSJTQKGFMDON-FUMJLYDLSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C48H77N7O16
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Molecular weight: 1008.20
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Monoisotopic mass: 1007.54267939
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Fungi
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Fungi id Species 261 Aspergillus sydowii Y-30462