Mrv1652303202019002D
59 60 0 0 1 0 999 V2000
10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1901 -9.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7204 -8.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8164 3.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2861 2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2894 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2894 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1876 -7.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8189 1.9343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -8.2500 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 5 1 0 0 0 0
33 25 2 0 0 0 0
34 6 1 0 0 0 0
34 26 1 0 0 0 0
35 25 1 0 0 0 0
35 27 1 0 0 0 0
36 26 1 0 0 0 0
36 28 1 0 0 0 0
37 23 1 6 0 0 0
37 33 1 0 0 0 0
38 24 1 0 0 0 0
38 34 2 0 0 0 0
39 7 1 0 0 0 0
39 8 1 0 0 0 0
39 27 1 0 0 0 0
39 37 1 0 0 0 0
40 9 1 0 0 0 0
40 10 1 0 0 0 0
40 28 1 0 0 0 0
40 38 1 0 0 0 0
35 41 1 6 0 0 0
36 42 1 1 0 0 0
43 11 1 0 0 0 0
44 12 1 0 0 0 0
45 13 1 0 0 0 0
46 14 1 0 0 0 0
47 15 1 0 0 0 0
48 16 1 0 0 0 0
49 17 1 0 0 0 0
50 18 1 0 0 0 0
51 19 1 0 0 0 0
52 20 1 0 0 0 0
53 21 1 0 0 0 0
54 22 1 0 0 0 0
55 23 1 0 0 0 0
56 24 1 0 0 0 0
35 57 1 1 0 0 0
36 58 1 6 0 0 0
37 59 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023085
> <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@]1([H])C(C)=C[C@]([H])(O)CC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37+/m0/s1
> <INCHI_KEY>
KBPHJBAIARWVSC-WTAPCXIZSA-N
> <FORMULA>
C40H56O2
> <MOLECULAR_WEIGHT>
568.8714
> <EXACT_MASS>
568.428031036
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
98
> <JCHEM_AVERAGE_POLARIZABILITY>
72.98172865231903
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-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-2-en-1-ol
> <ALOGPS_LOGP>
8.29
> <JCHEM_LOGP>
8.550209330666668
> <ALOGPS_LOGS>
-5.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.907213404525137
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
195.06340000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.32e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lutein F
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023085
> <GENERIC_NAME>
(3R,3'R,6'R,9'-cis)-beta,epsilon-Carotene-3,3'-diol
$$$$