Isoleucine-Betaxanthin
  Mrv2104 06072104222D          

 24 24  0  0  1  0            999 V2000
   13.7357  -11.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7357  -12.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -11.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -12.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067  -11.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067  -12.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5922  -12.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922  -13.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777  -12.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4502  -12.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1646  -12.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501  -13.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0311  -10.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -9.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -8.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -7.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361   -7.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0159   -7.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4170   -7.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1621   -7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679   -6.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8736   -7.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5799  -11.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7477   -6.6447    0.0000 C   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
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 16 20  1  0  0  0  0
  6 23  1  1  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000436

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O6/c1-3-8(2)12(15(22)23)16-5-4-9-6-10(13(18)19)17-11(7-9)14(20)21/h4-6,8,11-12,17H,3,7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b9-4-,16-5?/t8?,11-,12?/m0/s1

> <INCHI_KEY>
CPTLBLHJPWEWRB-JQJUSHLPSA-N

> <FORMULA>
C15H20N2O6

> <MOLECULAR_WEIGHT>
324.333

> <EXACT_MASS>
324.132136372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0249611809009702

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78482063567931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
-2.0857183001088866

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5674601706522098

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8382133928538051

> <JCHEM_PKA_STRONGEST_BASIC>
8.738288609993642

> <JCHEM_POLAR_SURFACE_AREA>
136.29

> <JCHEM_REFRACTIVITY>
81.9089

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-{2-[(1-carboxy-2-methylbutyl)imino]ethylidene}-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$