Mrv1652307201900062D          

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 9993.907910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.766510000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 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
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
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
10004.6219 9998.9540    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
 9998.194910001.0167    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
 9991.0512 9998.5427    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  0  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  1  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 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB019865

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(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/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m0/s1

> <INCHI_KEY>
JKQXZKUSFCKOGQ-ANDPMPNWSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.75614280808408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.350644046

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7887548611967236

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
194.9508

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019865

> <GENERIC_NAME>
(3R,3'R, all-E)-Zeaxanthin

$$$$