Miraxanthin V
  Mrv2104 06072104222D          

 25 26  0  0  1  0            999 V2000
   18.6171  -12.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9295  -13.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284  -13.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3340  -12.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -7.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -9.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4720  -12.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7742   -8.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2318  -12.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606  -12.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4893  -10.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1974  -11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7674  -11.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986  -12.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0422  -12.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4893  -10.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9905   -7.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5640   -7.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5640   -8.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790   -7.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9905   -8.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790   -9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7811   -9.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7742   -7.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2590   -8.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000441

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1C\C(=C/C=N\CCC2=CC=C(O)C(O)=C2)C=C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6-

> <INCHI_KEY>
PDKFHZWVCCZUIF-YJHWCPSBSA-N

> <FORMULA>
C17H18N2O6

> <MOLECULAR_WEIGHT>
346.339

> <EXACT_MASS>
346.116486308

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004505526811888316

> <JCHEM_AVERAGE_POLARIZABILITY>
34.88952504875862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
-2.125878489624188

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.310485547404247

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.839038610201701

> <JCHEM_PKA_STRONGEST_BASIC>
11.706908236363846

> <JCHEM_POLAR_SURFACE_AREA>
139.45

> <JCHEM_REFRACTIVITY>
91.06320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miraxanthin-V

> <JCHEM_VEBER_RULE>
0

$$$$