Miraxanthin
  Mrv2104 06072104222D          

 25 25  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
   10.2774   -7.5599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479   -6.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3434   -8.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599  -11.7389    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
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  6 25  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000437

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4?/t9-,11-,24?/m0/s1

> <INCHI_KEY>
KRWNKOCPQBHMPM-PVDTWJDUSA-N

> <FORMULA>
C14H18N2O7S

> <MOLECULAR_WEIGHT>
358.37

> <EXACT_MASS>
358.083472102

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.051249426082689

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91555372553645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-5.114772227833395

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.658372854463756

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4906699877011316

> <JCHEM_PKA_STRONGEST_BASIC>
8.421228869450063

> <JCHEM_POLAR_SURFACE_AREA>
153.35999999999999

> <JCHEM_REFRACTIVITY>
87.1577

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$