Mrv1652304022019502D
76 77 0 0 0 0 999 V2000
10.7250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9625 -22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -14.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -15.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3125 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7250 -21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4875 -20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0125 -19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -15.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6500 -15.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -15.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -16.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 59 1 0 0 0 0
4 60 1 0 0 0 0
5 61 1 0 0 0 0
6 62 1 0 0 0 0
7 63 1 0 0 0 0
8 64 1 0 0 0 0
9 71 1 0 0 0 0
10 71 1 0 0 0 0
11 72 1 0 0 0 0
12 72 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 49 1 0 0 0 0
38 50 1 0 0 0 0
39 40 2 0 0 0 0
39 43 1 0 0 0 0
40 44 1 0 0 0 0
41 45 2 0 0 0 0
41 47 1 0 0 0 0
42 46 2 0 0 0 0
42 48 1 0 0 0 0
43 59 2 0 0 0 0
44 60 2 0 0 0 0
45 59 1 0 0 0 0
46 60 1 0 0 0 0
47 61 2 0 0 0 0
48 62 2 0 0 0 0
49 69 1 0 0 0 0
50 70 1 0 0 0 0
51 53 2 0 0 0 0
51 61 1 0 0 0 0
52 54 2 0 0 0 0
52 62 1 0 0 0 0
53 67 1 0 0 0 0
54 68 1 0 0 0 0
55 63 1 0 0 0 0
55 65 1 0 0 0 0
56 64 1 0 0 0 0
56 66 1 0 0 0 0
57 65 1 0 0 0 0
57 71 1 0 0 0 0
58 66 1 0 0 0 0
58 72 1 0 0 0 0
63 67 2 0 0 0 0
64 68 2 0 0 0 0
65 75 1 6 0 0 0
66 76 1 6 0 0 0
67 71 1 0 0 0 0
68 72 1 0 0 0 0
69 73 2 0 0 0 0
69 75 1 0 0 0 0
70 74 2 0 0 0 0
70 76 1 0 0 0 0
M END
> <DATABASE_ID>
FDB097339
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1
> <INCHI_KEY>
XACHQDDXHDTRLX-XLVVAOPESA-N
> <FORMULA>
C72H116O4
> <MOLECULAR_WEIGHT>
1045.716
> <EXACT_MASS>
1044.887362215
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
142.50685889272052
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(hexadecanoyloxy)-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-3-en-1-yl hexadecanoate
> <ALOGPS_LOGP>
11.01
> <JCHEM_LOGP>
22.192751850666667
> <ALOGPS_LOGS>
-7.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.741231015513359
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
342.1336000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.15e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
zeaxanthin dipalmitate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB097339
> <GENERIC_NAME>
Physalien
$$$$