Mrv1652305221920372D          

 58 59  0  0  0  0            999 V2000
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    9.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    2.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 27  1  1  0  0  0  0
 27 15  2  0  0  0  0
 27 17  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  2  0  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30  4  1  0  0  0  0
 30 20  2  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 32  6  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  2  0  0  0  0
 34 24  1  0  0  0  0
 34 32  2  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 32  1  0  0  0  0
 38 36  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 25  1  0  0  0  0
 39 33  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 26  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  2  0  0  0  0
 44 38  2  0  0  0  0
 45 11  1  0  0  0  0
 46 12  1  0  0  0  0
 47 13  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 50 16  1  0  0  0  0
 51 17  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 57 23  1  0  0  0  0
 58 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018640

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15-,28-16+,29-19+,30-20+

> <INCHI_KEY>
MQZIGYBFDRPAKN-HDQLMXHPSA-N

> <FORMULA>
C40H52O4

> <MOLECULAR_WEIGHT>
596.8385

> <EXACT_MASS>
596.386560152

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.67627327755667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
8.047382536

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.673757889095246

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.071697897767283

> <JCHEM_PKA_STRONGEST_BASIC>
-3.510568819413165

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
195.98260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018640

> <GENERIC_NAME>
(3S,3'S)-Astaxanthin

$$$$