Mrv1533007131514022D          

 38 39  0  0  1  0            999 V2000
   -1.0461   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9961   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 23 16  1  0  0  0  0
 24  6  1  1  0  0  0
 24 17  1  0  0  0  0
 25 15  1  1  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  2  0  0  0  0
 22 27  1  1  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 15  1  0  0  0  0
 22 38  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB030121

> <DATABASE_NAME>
foodb

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@@]12O[C@]1(C)C[C@@]([H])(O)CC2(C)C)/C(/[H])=C(\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1

> <INCHI_KEY>
CAXVJDRXJFKYQP-LKODNMENSA-N

> <FORMULA>
C25H34O3

> <MOLECULAR_WEIGHT>
382.544

> <EXACT_MASS>
382.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.58020647041809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
4.372423300000001

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
122.2173

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C25-epoxy-apo-aldehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030121

> <GENERIC_NAME>
(3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-β-caroten-12'-al

$$$$