Mrv1572001071617052D          

 44 47  0  0  0  0            999 V2000
    6.9713    0.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9592    1.5531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2445    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6738    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722   -0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936    1.5570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8279    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030    1.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036    0.2775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5901   -0.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8804   -0.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3099    0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2996   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0296    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7406    1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132    1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0245   -0.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7340   -0.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 12  1  0  0  0  0
 12 14  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  1  0  0  0
  2  3  1  0  0  0  0
  8 12  1  0  0  0  0
 35 36  1  0  0  0  0
 40 43  1  0  0  0  0
 25 27  1  0  0  0  0
  1  5  1  1  0  0  0
  5 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 34 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03460

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1

> <INCHI_KEY>
SZCBXWMUOPQSOX-WVJDLNGLSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.47679958179948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
7.257461110666667

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.440714029770106

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838654038442144

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
192.32700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
violaxanthin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03460

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Violaxanthin

> <SYNONYMS>
all-trans-violaxanthin; trans-violaxanthin; zeaxanthin diepoxide

$$$$