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L-lupinate

Properties Image MNX_ID MNXM735494 reference chebi:58927 formula C13H18N6O3 global charge 0 mol weight 306.326 InChIKey LJJHXRRUVASJDX-WWQRDVDESA-N InChI InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1 SMILES C/C(=C\CNc1ncnc2c1ncn2C[C@H]([NH3+])C(=O)[O-])CO MNX internals InChI (mnx) InChI=1/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1 SMILES (mnx) [C:1]([CH3:2])([C@H:3]([CH3:5])[CH2:6][CH:10]1[C:7]2=[C:8]([CH:9]=[CH:11]1)[N:15]([NH:16][NH:17]/[N:18]=[O:20](\[NH2:19])[O:21][OH:22])=[CH:13][N:14]=[CH:12]2)=[CH2:4]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0

Similar chemical compounds in external resources

Identifier	Description
CHEBI:58927 chebi:58927 LJJHXRRUVASJDX-WWQRDVDESA-N	L-lupinate (2S)-2-azaniumyl-3-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)propanoate L-lupinic acid zwitterion
CHEBI:15877 chebi:15877 LJJHXRRUVASJDX-WWQRDVDESA-M	L-lupinate (S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoate 3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alaninate 3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alaninate
CHEBI:6572 chebi:6572 LJJHXRRUVASJDX-WWQRDVDESA-N	L-lupinic acid (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid (S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid 3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alanine 3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine 3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alanine Lupinic acid
vmhM:lupnt vmhM:lupnt vmhmetabolite:lupnt vmhmetabolite:lupnt	Lupinate
seed.compound:cpd01070 seedM:cpd01070 LJJHXRRUVASJDX-WWQRDVDESA-N	Lupinate (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9- yl}propanoic acid (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid 3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine Lupinic acid lupinate
metacyc.compound:CPD-669 metacycM:CPD-669 LJJHXRRUVASJDX-WWQRDVDESA-N	lupinate
chebi:14535 chebi:25082 seedM:M_cpd01070 vmhM:M_lupnt	secondary/obsolete/fantasy identifier