(Q83003862)

English

N~2~-[5-(2-Carboxyethyl)-1,4,7,10,13-pentahydroxy-13-(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)-2-(2-hydroxy-2-iminoethyl)-8-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12-tetraazatrideca-3,6,9,12 -tetraen-1-ylidene]lysine

chemical compound

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type of chemical entity

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subclass of

chemical compound

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mass

776.370469104 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₅H₅₂N₈O₁₂

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canonical SMILES

CC(C)CC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]2CCC(=O)N2

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Identifiers

InChI

InChI=1S/C35H52N8O12/c1-18(2)15-24(41-30(49)21-10-12-28(46)38-21)32(51)42-25(16-19-6-8-20(44)9-7-19)33(52)39-22(11-13-29(47)48)31(50)43-26(17-27(37)45)34(53)40-23(35(54)55)5-3-4-14-36/h6-9,18,21-26,44H,3-5,10-17,36H2,1-2H3,(H2,37,45)(H,38,46)(H,39,52)(H,40,53)(H,41,49)(H,42,51)(H,43,50)(H,47,48)(H,54,55)/t21-,22-,23-,24-,25-,26-/m0/s1

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InChIKey

FBSIBBLIIBINON-FRSCJGFNSA-N

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matched by identifier from

InChIKey

FBSIBBLIIBINON-FRSCJGFNSA-N

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1 reference

matched by identifier from

InChIKey

FBSIBBLIIBINON-FRSCJGFNSA-N

DSSTOX compound identifier

DTXCID701434554

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(Q83003862)

N~2~-[5-(2-Carboxyethyl)-1,4,7,10,13-pentahydroxy-13-(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)-2-(2-hydroxy-2-iminoethyl)-8-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12-tetraazatrideca-3,6,9,12 -tetraen-1-ylidene]lysine

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