Mrv1652304242019082D          

 42 43  0  0  0  0            999 V2000
 9993.907910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6221 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0524 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.959710000.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.009510000.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9079 9998.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.766510000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4807 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0512 9998.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9091 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623310000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3372 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051010000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.480610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1944 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.908210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6219 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.335710000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6219 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0515 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.0010 9999.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.9510 9999.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.051510001.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.908710001.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.479610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7651 9999.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7651 9998.9540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.4796 9998.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1941 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1941 9999.7791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.480510001.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010001.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.4805 9999.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195010000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195010001.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 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 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
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36  1  1  1  0  0  0
 31  6  1  0  0  0  0
 31  7  1  0  0  0  0
 35  8  1  0  0  0  0
 33 11  1  6  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 39  1  0  0  0  0
 40 27  1  0  0  0  0
 40 28  1  0  0  0  0
 38 29  1  0  0  0  0
 42 30  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB015471

> <DATABASE_NAME>
foodb

> <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=C/C1=C(C)C[C@@H](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+/t35-,36+,37-/m0/s1

> <INCHI_KEY>
KBPHJBAIARWVSC-RGZFRNHPSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.25844985738175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-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>
195.0634

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carotenoid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015471

> <GENERIC_NAME>
Lutein

$$$$