Mrv0541 02241221542D
58 59 0 0 0 0 999 V2000
-7.1371 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1371 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4237 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7088 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7088 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4237 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2817 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8533 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1384 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4249 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8588 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0021 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8576 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8369 1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0104 1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8548 -0.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8588 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5683 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2860 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2860 1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5683 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8576 1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1440 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1550 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9815 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5697 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2860 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5697 0.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2860 -1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5697 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8548 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1399 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4251 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7101 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5655 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 33 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 34 1 0 0 0 0
25 38 2 0 0 0 0
29 42 1 0 0 0 0
34 35 1 0 0 0 0
34 40 1 0 0 0 0
34 41 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021647
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CC(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)CCCC2(C)C)C(C)(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C56H86O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h25-28,30-35,38-41,51H,12-24,29,36-37,42-44H2,1-11H3/b26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+
> <INCHI_KEY>
YAOOAGLXXPOKMH-UTEGAOKCSA-N
> <FORMULA>
C56H86O2
> <MOLECULAR_WEIGHT>
791.2808
> <EXACT_MASS>
790.662781996
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
107.09664596780351
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl hexadecanoate
> <ALOGPS_LOGP>
10.92
> <JCHEM_LOGP>
16.658416475333336
> <ALOGPS_LOGS>
-6.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.04226101117734
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
266.8727000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl hexadecanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021647
> <GENERIC_NAME>
b-Cryptoxanthin palmitate
$$$$