Phenylalanine-betaxanthin
  Mrv2104 06072104222D          

 27 28  0  0  1  0            999 V2000
   11.7377   -7.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3252   -7.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3252   -6.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002   -7.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002   -6.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0877   -7.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -12.4098    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  -12.4098    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
   10.8776  -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
   13.0430   -8.1915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5988   -7.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9863   -8.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444   -7.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3820   -8.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599  -11.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 12 13  1  6  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
  8 16  1  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 22 24  1  1  0  0  0
 12 27  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000448

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(C\C(=C/C=N\[C@@H](CC2=CC=CC=C2)C(O)=O)C=C(N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O6/c21-16(22)13(8-11-4-2-1-3-5-11)19-7-6-12-9-14(17(23)24)20-15(10-12)18(25)26/h1-7,9,13,15,20H,8,10H2,(H,21,22)(H,23,24)(H,25,26)/b12-6-,19-7-/t13-,15-/m0/s1

> <INCHI_KEY>
HAMXRPQAHZQQOG-KBBYHXIASA-N

> <FORMULA>
C18H18N2O6

> <MOLECULAR_WEIGHT>
358.35

> <EXACT_MASS>
358.116486308

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.032809180645759

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39100624987586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
-1.7420774640414027

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6625493191386105

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8123627226118437

> <JCHEM_PKA_STRONGEST_BASIC>
8.624591893869495

> <JCHEM_POLAR_SURFACE_AREA>
136.29

> <JCHEM_REFRACTIVITY>
92.9313

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$