Mrv1652306222023482D
60 63 0 0 1 0 999 V2000
-5.1711 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6461 -4.8908 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
-8.8908 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8302 -6.7042 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
-7.2336 -9.2881 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
-3.5211 -3.4618 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
-5.9961 -4.8908 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
-3.9336 -4.1763 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
-5.1711 -4.8908 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
-6.4086 -5.6052 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
-7.6461 -6.3197 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
-7.2336 -7.0342 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
-9.0750 -7.7487 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
-8.3605 -8.9862 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
-4.7586 -4.1763 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
-7.2336 -5.6052 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
-9.0750 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -7.3362 0.0000 C 0 0 0 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
-7.6461 -8.5737 0.0000 C 0 0 1 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
-7.6461 -7.7487 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
-9.7895 -8.9862 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
-6.9316 -8.1612 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
-3.9336 -2.7474 0.0000 H 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
-6.4086 -4.1763 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
-3.5211 -4.8908 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
-4.7586 -5.6052 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
-5.9961 -6.3197 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
-8.3758 -5.9350 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
-6.4086 -7.0342 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
-9.0750 -9.3987 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
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 25 1 0 0 0 0
33 27 1 0 0 0 0
34 26 1 0 0 0 0
34 28 1 0 0 0 0
35 5 1 0 0 0 0
35 6 1 0 0 0 0
35 25 1 0 0 0 0
36 7 1 0 0 0 0
36 8 1 0 0 0 0
36 26 1 0 0 0 0
37 9 1 1 0 0 0
37 27 1 0 0 0 0
38 10 1 1 0 0 0
38 28 1 0 0 0 0
39 23 1 6 0 0 0
39 35 1 0 0 0 0
39 37 1 0 0 0 0
40 24 1 1 0 0 0
40 36 1 0 0 0 0
40 38 1 0 0 0 0
41 33 1 0 0 0 0
42 34 1 0 0 0 0
43 37 1 0 0 0 0
43 39 1 0 0 0 0
44 38 1 0 0 0 0
44 40 1 0 0 0 0
45 11 1 0 0 0 0
46 12 1 0 0 0 0
47 13 1 0 0 0 0
48 14 1 0 0 0 0
49 15 1 0 0 0 0
50 16 1 0 0 0 0
51 17 1 0 0 0 0
52 18 1 0 0 0 0
53 19 1 0 0 0 0
54 20 1 0 0 0 0
55 21 1 0 0 0 0
56 22 1 0 0 0 0
57 23 1 0 0 0 0
58 24 1 0 0 0 0
59 33 1 0 0 0 0
60 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030640
> <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)CC([H])(O)CC2(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])[C@]12O[C@]1(C)CC([H])(O)CC2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/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?,37-,38-,39-,40+/m1/s1
> <INCHI_KEY>
SZCBXWMUOPQSOX-LOIAFDEVSA-N
> <FORMULA>
C40H56O4
> <MOLECULAR_WEIGHT>
600.8702
> <EXACT_MASS>
600.41786028
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
74.47131045553638
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
> <ALOGPS_LOGP>
8.33
> <JCHEM_LOGP>
7.257461110666667
> <ALOGPS_LOGS>
-6.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.440714029770106
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838654038442144
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802
> <JCHEM_POLAR_SURFACE_AREA>
65.52
> <JCHEM_REFRACTIVITY>
192.32700000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.68e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030640
> <GENERIC_NAME>
9-cis-violaxanthin
$$$$