3-Methoxytyramine-betaxanthin
  Mrv2104 06072104222D          

 27 28  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
   13.0211  -11.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211  -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  -12.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921  -13.6473    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
   14.4501  -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
   13.0311  -10.3772    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
   11.6599   -7.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599   -8.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454   -7.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454   -9.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310   -7.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310   -8.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4886   -9.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4445   -7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9294   -8.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4626   -7.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7190  -11.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708   -7.8844    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
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 16  1  0  0  0  0
 17 16  1  0  0  0  0
 24 23  1  0  0  0  0
 15 24  1  0  0  0  0
  6 26  1  1  0  0  0
 20 25  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000431

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(C\C(=C/C=N\CCC2=CC(OC)=C(O)C=C2)C=C(N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7-/t14-/m0/s1

> <INCHI_KEY>
SBHOSQZNRDXQAX-WSESCXGKSA-N

> <FORMULA>
C18H20N2O6

> <MOLECULAR_WEIGHT>
360.366

> <EXACT_MASS>
360.132136372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9516778755713341

> <JCHEM_AVERAGE_POLARIZABILITY>
36.702226938874816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
-1.9795178277117158

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.312223901665372

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8406675858868136

> <JCHEM_PKA_STRONGEST_BASIC>
11.808104465011787

> <JCHEM_POLAR_SURFACE_AREA>
128.45000000000002

> <JCHEM_REFRACTIVITY>
95.5455

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxytyramine-betaxanthin

> <JCHEM_VEBER_RULE>
0

$$$$