Mrv0541 02241220052D          

 41 42  0  0  0  0            999 V2000
   -7.8594   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8594   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1452   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1452    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1480    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5588    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7317    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5776   -1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1480    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 25 38  2  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012019

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+

> <INCHI_KEY>
DMASLKHVQRHNES-QQGJMDNJSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.872

> <EXACT_MASS>
552.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
72.71443902051942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
9.737362572999999

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
193.2813000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012019

> <GENERIC_NAME>
beta-Cryptoxanthin

$$$$