Mrv0541 05061309132D          

 43 44  0  0  0  0            999 V2000
    3.2258  -16.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511  -12.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726  -20.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -9.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906  -19.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315  -21.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197  -22.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898  -10.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -9.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159  -15.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610  -14.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217  -18.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552  -11.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639  -15.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130  -13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668  -17.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101  -12.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697  -18.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316  -19.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453  -10.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865  -20.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -9.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525  -20.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554  -21.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188  -11.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988  -10.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188  -16.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581  -13.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246  -19.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523  -10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455  -19.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075  -20.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438  -11.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935  -20.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484  -21.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639  -10.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -9.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144  -21.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288  -11.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -8.3706    0.0000 O   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  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 23  1  0  0  0  0
 36 33  2  0  0  0  0
 37 24  1  0  0  0  0
 38  6  1  0  0  0  0
 38  7  1  0  0  0  0
 38 26  1  0  0  0  0
 38 36  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 27  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 40 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 37  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015502

> <DATABASE_NAME>
foodb

> <SMILES>
C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(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/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-

> <INCHI_KEY>
VYIRVAXUEZSDNC-QGLVDCRNSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.89835554085506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <ALOGPS_LOGP>
8.20

> <JCHEM_LOGP>
8.505371160666666

> <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>
15.20725097551032

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089718705187765

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
194.9638

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015502

> <GENERIC_NAME>
Capsanthin

$$$$