Flavoxanthin
  Mrv2104 06072104222D          

 43 45  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5549    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0534    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2909    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784    7.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1159    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5284    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3534    5.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7659    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3534    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5909    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0034    5.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.8284    5.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5909    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7659    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7371    7.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0663    6.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 13  1  0  0  0  0
  7 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 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
 32 33  2  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000358

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1

> <INCHI_KEY>
JRHJXXLCNATYLS-NGZWBNMCSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.885

> <EXACT_MASS>
584.422945663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.2061712542076997e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
73.71179422335373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
7.7325412763333325

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.21727233987641

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.128958926789299

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3909953909044286

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
193.62630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavoxanthin

> <JCHEM_VEBER_RULE>
0

$$$$