Mrv0541 02241214382D
44 45 0 0 0 0 999 V2000
-7.1219 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4071 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9774 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4034 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3149 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7446 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4594 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8380 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5529 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5529 -0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8380 -1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1219 -0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4594 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2513 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4249 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4071 -1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9774 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3149 -0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2690 -1.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1742 0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1742 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9592 -0.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4426 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9592 0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1742 1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3478 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9607 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2690 -0.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 21 1 0 0 0 0
1 25 2 0 0 0 0
2 3 3 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 31 1 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
13 32 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
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 26 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
25 29 1 0 0 0 0
36 37 1 0 0 0 0
36 40 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
37 43 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015826
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-
> <INCHI_KEY>
WSLGBPCJDUQFND-FAIJJFIFSA-N
> <FORMULA>
C40H54O4
> <MOLECULAR_WEIGHT>
598.8544
> <EXACT_MASS>
598.402210216
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
74.86133037408764
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
> <ALOGPS_LOGP>
7.43
> <JCHEM_LOGP>
7.781152583000001
> <ALOGPS_LOGS>
-5.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.224100646318092
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.87753565506936
> <JCHEM_PKA_STRONGEST_BASIC>
-1.1704641191445644
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
195.10090000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.18e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015826
> <GENERIC_NAME>
Mytiloxanthin
$$$$