Mrv0541 02241221072D
40 41 0 0 0 0 999 V2000
8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -10.3125 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
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 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
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 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
13.5749 -2.8875 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
14.2894 -1.6500 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
15.0039 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1794 -0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5667 0.2871 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
11.4315 -4.9500 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
10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7574 -11.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5320 -11.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 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
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
23 35 1 0 0 0 0
19 36 1 0 0 0 0
14 37 1 0 0 0 0
10 38 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004662
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CCCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
> <INCHI_KEY>
QABFXOMOOYWZLZ-JLTXGRSLSA-N
> <FORMULA>
C40H56
> <MOLECULAR_WEIGHT>
536.8726
> <EXACT_MASS>
536.438201792
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
71.37364177025582
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
> <ALOGPS_LOGP>
9.93
> <JCHEM_LOGP>
11.211396749333334
> <ALOGPS_LOGS>
-6.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
192.14500000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.72e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
epsilon-carotene
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB004662
> <GENERIC_NAME>
epsilon-Carotene
$$$$