ChEBI
  Marvin  08140816352D          

 22 23  0  0  1  0            999 V2000
   14.5654   -3.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9943   -3.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9943   -4.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2638   -4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2798   -3.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5654   -4.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7789   -4.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7789   -3.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9924   -2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4195   -1.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0029   -1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7998   -1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7893   -2.6274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3727   -3.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2798   -5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2798   -5.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9943   -6.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9943   -7.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4233   -7.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7088   -7.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7088   -8.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4233   -8.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  1  6  2  0  0  0  0
  6 15  1  0  0  0  0
 15  3  2  0  0  0  0
  8  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  8  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:30886

> <NAME>
D-lupinic acid

> <STAR>
3

> <SYNONYM>
Lupinic acid; 3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine; (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid

> <IUPAC_NAME>
3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-D-alanine

> <FORMULA>
C13H18N6O3

> <MASS>
306.32066

> <MONOISOTOPIC_MASS>
306.14404

> <CHARGE>
0

> <SMILES>
C\C(CO)=C/CNc1ncnc2n(C[C@@H](N)C(O)=O)cnc12

> <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-/m1/s1

> <INCHIKEY>
LJJHXRRUVASJDX-YPNJUMGQSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3596363

> <CAS_REGISTRY_NUMBER>
67392-79-4

> <KEGG_COMPOUND_ACCESSION>
C01513

$$$$