Lysine-betaxanthin
  Mrv2104 06072104222D          

 25 25  0  0  1  0            999 V2000
   13.7356  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -12.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0210  -11.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0210  -12.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066  -12.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5921  -12.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921  -13.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8775  -12.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4500  -12.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1645  -12.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4500  -13.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0310  -10.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -8.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599  -11.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1590   -8.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1590   -7.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -7.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8735   -7.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8735   -8.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5880   -8.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3024   -8.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0169   -8.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7314   -8.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000452

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(C\C(=C/C=N\C(CCCCN)C(O)=O)C=C(N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O6/c16-5-2-1-3-10(13(19)20)17-6-4-9-7-11(14(21)22)18-12(8-9)15(23)24/h4,6-7,10,12,18H,1-3,5,8,16H2,(H,19,20)(H,21,22)(H,23,24)/b9-4-,17-6-/t10?,12-/m0/s1

> <INCHI_KEY>
PXXNEQRBAYASTO-GTFOEFGDSA-N

> <FORMULA>
C15H21N3O6

> <MOLECULAR_WEIGHT>
339.348

> <EXACT_MASS>
339.143035408

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.021566042207007308

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06530606126845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-[(2Z)-2-[(5-amino-1-carboxypentyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-5.839520063835349

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6375759349213475

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5709167659923273

> <JCHEM_PKA_STRONGEST_BASIC>
10.2234728545405

> <JCHEM_POLAR_SURFACE_AREA>
162.31

> <JCHEM_REFRACTIVITY>
85.6245

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-[(2Z)-2-[(5-amino-1-carboxypentyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$