Mrv0541 02241209242D
42 43 0 0 0 0 999 V2000
-7.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8579 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1446 -1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4325 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4325 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1446 0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5725 -1.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 -1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5568 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5617 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0031 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2884 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8589 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8588 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0029 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4325 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1471 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2884 1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0029 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5725 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5725 1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1471 1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4325 1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1471 -0.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4468 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4420 -0.7890 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 7 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 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 30 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
17 31 1 0 0 0 0
18 19 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 32 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 33 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 34 1 0 0 0 0
29 38 1 0 0 0 0
29 40 1 0 0 0 0
34 35 1 0 0 0 0
34 41 1 0 0 0 0
34 42 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
M END
> <DATABASE_ID>
FDB016116
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1(O)C(=C)C=CCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-24-37-34(5)28-36(41)29-38(37,7)8)16-11-12-17-31(2)19-14-21-33(4)25-27-40(42)35(6)22-15-26-39(40,9)10/h11-25,27,36,41-42H,6,26,28-29H2,1-5,7-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+
> <INCHI_KEY>
BYJIOUBZISYXSQ-JEFJXCMXSA-N
> <FORMULA>
C40H54O2
> <MOLECULAR_WEIGHT>
566.8556
> <EXACT_MASS>
566.412380972
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
72.6438734045808
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(1-hydroxy-6,6-dimethyl-2-methylidenecyclohex-3-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-ol
> <ALOGPS_LOGP>
8.47
> <JCHEM_LOGP>
8.629547566333333
> <ALOGPS_LOGS>
-5.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.91806859184518
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5136872053217457
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
194.81210000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.13e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(1-hydroxy-6,6-dimethyl-2-methylidenecyclohex-3-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-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016116
> <GENERIC_NAME>
Nigroxanthin
$$$$