Mrv1652304232000272D
45 47 0 0 1 0 999 V2000
-5.9112 1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1968 0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1968 -0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 -0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9113 -0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9111 1.8971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1967 1.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 3.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6255 3.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9109 3.5470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9109 4.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4506 2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6256 2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0382 1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 2.3095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3997 2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7677 -0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3390 -0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3389 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 -0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 -0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 -1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 -0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8055 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 0.6584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8056 1.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 2.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5203 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8059 3.1334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8060 3.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5202 1.8959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6787 1.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2664 1.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 1.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3452 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5199 -0.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 6 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 5 1 0 0 0 0
6 15 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
15 8 1 0 0 0 0
15 7 1 0 0 0 0
13 9 1 0 0 0 0
8 10 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
13 12 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 6 0 0 0
4 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 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
26 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
32 30 1 6 0 0 0
30 31 1 0 0 0 0
3 4 2 0 0 0 0
33 34 2 0 0 0 0
34 41 1 0 0 0 0
34 39 1 0 0 0 0
41 35 1 0 0 0 0
35 37 1 0 0 0 0
39 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
39 44 1 6 0 0 0
39 43 1 1 0 0 0
41 40 1 0 0 0 0
41 42 1 0 0 0 0
32 33 2 0 0 0 0
32 45 1 1 0 0 0
M END
> <DATABASE_ID>
FDB019089
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(=[C@@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1
> <INCHI_KEY>
PGYAYSRVSAJXTE-OQASCVKESA-N
> <FORMULA>
C40H56O4
> <MOLECULAR_WEIGHT>
600.8702
> <EXACT_MASS>
600.41786028
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
72.71092519202969
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S)-6-[(1M,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,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-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
> <ALOGPS_LOGP>
7.85
> <JCHEM_LOGP>
6.691937891
> <ALOGPS_LOGS>
-5.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.930480509146975
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.005124919564018
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802
> <JCHEM_POLAR_SURFACE_AREA>
73.22
> <JCHEM_REFRACTIVITY>
194.0311000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.77e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9'-cis-neoxanthin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019089
> <GENERIC_NAME>
9'-cis-Neoxanthin
$$$$