Meso-zeaxanthin
  Mrv2104 06072104232D          

 42 43  0  0  0  0            999 V2000
   -6.7367   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936   -0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4512    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656   -0.9843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4512   -1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234   -1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499   -0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    1.0778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5499    1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0421   -1.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421    1.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 20  1  0  0  0  0
  8 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
 17 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  1  2  0  0  0  0
 25 30  1  0  0  0  0
 31 25  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 22  2  0  0  0  0
 33 38  1  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 27 41  1  1  0  0  0
 35 42  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000462

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+

> <INCHI_KEY>
JKQXZKUSFCKOGQ-YOPUJPICNA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0327736255795543e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
73.62508361380584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.350644046

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7887548611967237

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
194.95080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meso-zeaxanthin

> <JCHEM_VEBER_RULE>
0

$$$$