Capsorubin
  Mrv1572001071617042D          

 44 45  0  0  1  0            999 V2000
  -12.3940    3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8789    4.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7039    4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9589    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7125    4.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3714    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2914    5.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8435    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6240    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7394    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9324    6.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9943    7.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4423    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6972    8.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5042    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1452    9.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4001    9.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8481   10.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1030   11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9100   11.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5510   11.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8060   12.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2539   13.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5089   14.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9568   14.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1499   14.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2118   15.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6597   16.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9147   16.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3626   17.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5557   17.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6176   18.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655   18.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3205   19.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7685   20.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1275   19.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8725   20.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2137   18.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0207   18.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3562   18.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4332   19.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8811   20.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4267   20.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6344   20.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 19 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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  6  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015893

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1

> <INCHI_KEY>
GVOIABOMXKDDGU-YUURSNASSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.41533369010953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
8.660098275333334

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.508280971174297

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.906220979846335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
194.97680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capsorubin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015893

> <GENERIC_NAME>
Capsorubin

$$$$