Mrv1652305221920362D          

 56 57  0  0  0  0            999 V2000
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -8.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2474   -8.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8223   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7617   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495   -7.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1595   -8.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -6.1875    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
 29  1  1  0  0  0  0
 29 15  2  0  0  0  0
 29 17  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  2  0  0  0  0
 30 18  1  0  0  0  0
 31  3  1  0  0  0  0
 31 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32  4  1  0  0  0  0
 32 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33  5  1  0  0  0  0
 33 25  2  0  0  0  0
 34  6  1  0  0  0  0
 34 26  1  0  0  0  0
 35 25  1  0  0  0  0
 35 27  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37 23  1  0  0  0  0
 37 33  1  0  0  0  0
 38 24  1  0  0  0  0
 38 34  2  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 27  1  0  0  0  0
 39 37  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 40 38  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 11  1  0  0  0  0
 44 12  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 15  1  0  0  0  0
 48 16  1  0  0  0  0
 49 17  1  0  0  0  0
 50 18  1  0  0  0  0
 51 19  1  0  0  0  0
 52 20  1  0  0  0  0
 53 21  1  0  0  0  0
 54 22  1  0  0  0  0
 55 23  1  0  0  0  0
 56 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018591

> <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)CC(O)CC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1C(C)=CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
KBPHJBAIARWVSC-DKLMTRRASA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.78858954700873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(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-2-en-1-ol

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
8.550209330666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.06340000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthophyll

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018591

> <GENERIC_NAME>
Calthaxanthin

$$$$