Miraxanthin II
  Mrv2104 06072104222D          

 24 24  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  -12.4098    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  -12.4098    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
   10.8776  -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
   12.4247   -7.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1294   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103   -6.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8533   -7.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7063   -7.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9958   -7.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1750   -7.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023   -8.7547    0.0000 O   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
  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
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 16 17  1  1  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000439

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,14-2?/t7-,9-/m0/s1

> <INCHI_KEY>
YHGOPYILBIAFGW-UIBMYNJFSA-N

> <FORMULA>
C13H14N2O8

> <MOLECULAR_WEIGHT>
326.261

> <EXACT_MASS>
326.075015419

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0282944576081845

> <JCHEM_AVERAGE_POLARIZABILITY>
30.087727997059297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-4.028644024972675

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.669310929590707

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4632858317448012

> <JCHEM_PKA_STRONGEST_BASIC>
8.533344274268947

> <JCHEM_POLAR_SURFACE_AREA>
173.58999999999997

> <JCHEM_REFRACTIVITY>
74.3477

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$