Mrv1652305221920372D
58 59 0 0 0 0 999 V2000
2.1434 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 8.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 8.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 5.7750 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
-2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 9.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 2.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 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
27 1 1 0 0 0 0
27 15 2 0 0 0 0
27 17 1 0 0 0 0
28 2 1 0 0 0 0
28 16 2 0 0 0 0
28 18 1 0 0 0 0
29 3 1 0 0 0 0
29 19 2 0 0 0 0
29 21 1 0 0 0 0
30 4 1 0 0 0 0
30 20 2 0 0 0 0
30 22 1 0 0 0 0
31 5 1 0 0 0 0
32 6 1 0 0 0 0
33 23 1 0 0 0 0
33 31 2 0 0 0 0
34 24 1 0 0 0 0
34 32 2 0 0 0 0
35 25 1 0 0 0 0
36 26 1 0 0 0 0
37 31 1 0 0 0 0
37 35 1 0 0 0 0
38 32 1 0 0 0 0
38 36 1 0 0 0 0
39 7 1 0 0 0 0
39 8 1 0 0 0 0
39 25 1 0 0 0 0
39 33 1 0 0 0 0
40 9 1 0 0 0 0
40 10 1 0 0 0 0
40 26 1 0 0 0 0
40 34 1 0 0 0 0
41 35 1 0 0 0 0
42 36 1 0 0 0 0
43 37 2 0 0 0 0
44 38 2 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
M END
> <DATABASE_ID>
FDB018641
> <DATABASE_NAME>
foodb
> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(\C)C([H])=C([H])C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C(=O)C(O)CC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C(=O)C(O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15-,28-16+,29-19+,30-20+
> <INCHI_KEY>
MQZIGYBFDRPAKN-HDQLMXHPSA-N
> <FORMULA>
C40H52O4
> <MOLECULAR_WEIGHT>
596.8385
> <EXACT_MASS>
596.386560152
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
96
> <JCHEM_AVERAGE_POLARIZABILITY>
72.67627327755667
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
> <ALOGPS_LOGP>
7.40
> <JCHEM_LOGP>
8.047382536
> <ALOGPS_LOGS>
-5.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.673757889095246
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.071697897767283
> <JCHEM_PKA_STRONGEST_BASIC>
-3.510568819413165
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
195.98260000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.67e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018641
> <GENERIC_NAME>
(3'RS,3'SR)-Astaxanthin
$$$$