(Q110014180)

English

3-[(4S,5S,19S,20S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,20-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),6,8,10,12,14,16(22),17-nonaen-4-yl]propanoic acid

chemical compound

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type of chemical entity

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subclass of

3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,20-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),6,8,10,12,14,16(22),17-nonaen-4-yl]propanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

862.290881392 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₄₂H₄₆N₄O₁₆

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canonical SMILES

O=C(O)CC=1C2=NC(=CC=3NC(C=C4N=C(C=C5NC(=C2)C(CCC(=O)O)C5(C)CC(=O)O)C(CCC(=O)O)C4(C)CC(=O)O)=C(C3CCC(=O)O)CC(=O)O)C1CCC(=O)O

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isomeric SMILES

C[C@@]1(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@H]1CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O

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found in taxon

Escherichia coli

1 reference

stated in

A comprehensive genome-scale reconstruction of Escherichia coli metabolism--2011.

Identifiers

InChI

InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t23-,24-,41+,42+/m1/s1

(Q110014180)

3-[(4S,5S,19S,20S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,20-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),6,8,10,12,14,16(22),17-nonaen-4-yl]propanoic acid

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