Aureobasidin e

Formula: C60H92N8O12
Molecular weight: 1117.40
Smiles: CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)C(C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C

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Aureobasidin e

Names

Structural Information

Physico-chemical Properties

ADME

Toxicity

Medical Chemistry

Fungi

Mycotoxin name: Aureobasidin e
First synonym: Aureobasidin e
Synonyms: Aureobasidin E,BRN 5474688,127785-66-4,3-(beta-Hydroxy-N-methyl-L-phenylalanine)aureobasidin A,Aureobasidin A, 3-(beta-hydroxy-N-methyl-L-phenylalanine)-,144302-34-1,Aureobasidin A, 3-(erythro-beta-hydroxy-N-methyl-L-phenylalanine)- (9CI)

Smiles: CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)C(C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C
Isomeric smiles: CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(C(C(=O)N2CCC[C@H]2C(=O)N1)[C@H](C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)[C@H](C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C
Inchi: InChI=1S/C60H92N8O12/c1-17-37(9)44-56(75)64(13)45(35(5)6)52(71)61-41(32-34(3)4)55(74)67(16)50(60(11,12)79)59(78)80-49(38(10)18-2)58(77)65(14)46(36(7)8)53(72)62-42(33-39-26-21-19-22-27-39)54(73)66(15)47(48(69)40-28-23-20-24-29-40)57(76)68-31-25-30-43(68)51(70)63-44/h19-24,26-29,34-38,41-50,69,79H,17-18,25,30-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)/t37-,38-,41+,42+,43+,44+,45+,46+,47?,48+,49-,50-/m1/s1
Inchikey: CCOLHNQBJDUNIC-IJYBSRRDSA-N

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Endpoint	Tool	Value	Unit	Comments	Reference

Fungi id	Species
296	Aureobasidium pullulans R106