Mrv1652304232000312D          

 45 47  0  0  1  0            999 V2000
   20.1889  -18.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0140  -18.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2522  -17.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2507  -19.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6639  -18.4593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4890  -18.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4257  -19.1724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7132  -17.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4272  -17.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4280  -16.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3660  -18.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7108  -19.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4249  -19.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5527  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353  -18.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643  -18.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9788  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643  -19.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6934  -18.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4078  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222  -18.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8369  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222  -19.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5513  -18.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2658  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9803  -18.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6948  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4091  -18.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6948  -17.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1237  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8382  -18.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5527  -17.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208  -18.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8353  -17.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064  -16.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919  -18.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919  -17.2265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9774  -16.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9939  -19.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064  -18.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189  -19.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208  -17.2265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8375  -16.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1774  -19.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  4  5  1  0  0  0  0
  7 13  1  6  0  0  0
  7 12  1  1  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  6  0  0  0
 34 15  1  6  0  0  0
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 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 14 33  1  0  0  0  0
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 34 41  1  0  0  0  0
 43 36  1  0  0  0  0
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 41 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
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 43 44  1  0  0  0  0
 11 45  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB015886

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(=[C@@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\C)=C\C=C\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)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1

> <INCHI_KEY>
PGYAYSRVSAJXTE-MTYISEJWSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.73728374747793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S)-6-[(1M,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-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
6.691937891

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.930480509146975

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.005124919564018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
73.22

> <JCHEM_REFRACTIVITY>
194.03110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
all-trans-neoxanthin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015886

> <GENERIC_NAME>
Neoxanthin

$$$$