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name Structure Reference Source Properties Activities Metabolism

N(6)-(1,2-dicarboxylatoethyl)-AMP(4-)

AlkaPlorer ID: AK005783

Synonym: 'Adenylsuccinic acid', '', 'N(6)-(1,2-dicarboxylatoethyl)-AMP tetraanion', 'N(6)-(1,2-dicarboxyethyl)-AMP', 'Adenylosuccinic acid', 'N6-(1,2-dicarboxyethyl)-AMP', 'Adenylosuccinate', 'aspartyl adenylate', 'N6-(1,2-Dicarboxyethyl)-AMP'

IUPAC Name: (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid

Structure

SMILES: O=C(O)C[C@H](NC1=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2=NC=N1)C(=O)O

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InChI: InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1

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InChIKey: OFBHPPMPBOJXRT-VWJPMABRSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Penicillium chrysogenum Penicillium Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 463.2960000000001

TPSA？: 246.68

MolLogP？: -2.1054000000000004

Number of H-Donors: 7

Number of H-Acceptors: 12

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT017352 NC(CC(=O)O)C(=O)O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O>>O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MNXR192667
AKRT018704 N[C@@H](CC(=O)O)C(=O)O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O>>O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O ADENYLOSUCCINATE-SYNTHASE-RXN
AKRT021710 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)/C=C/C(=O)O>>O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O enzymemap_85784
AKRT022941 O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O AMPSYN-RXN
AKRT022942 O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)/C=C/C(=O)O None
AKRT022943 O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O>>O=C(O)/C=C/C(=O)O AMPSYN-RXN