Mrv0541 05061306462D
60 64 0 0 0 0 999 V2000
-17.8508 2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3563 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2616 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5221 2.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8353 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2459 2.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2563 3.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7449 0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4637 3.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8692 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0766 3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4821 4.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6894 3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0950 4.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3023 4.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1042 3.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3115 3.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9244 3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3300 4.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5373 3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9428 4.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1502 4.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 5.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 4.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 3.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 4.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 3.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5780 2.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 3.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5649 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6975 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3089 1.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 4.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 4.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9743 4.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 2.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7669 3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7723 3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5557 4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5741 2.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7815 2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7539 5.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1686 2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 1.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 2.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7631 4.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 4.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 4.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
9 2 1 0 0 0 0
10 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 2 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
26 25 1 0 0 0 0
28 27 1 0 0 0 0
30 29 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
37 3 1 0 0 0 0
37 4 1 0 0 0 0
38 5 1 0 0 0 0
38 25 1 0 0 0 0
39 9 2 0 0 0 0
39 26 1 0 0 0 0
39 37 1 0 0 0 0
40 27 2 0 0 0 0
40 35 1 0 0 0 0
41 31 1 0 0 0 0
41 35 1 0 0 0 0
42 28 1 0 0 0 0
43 29 1 0 0 0 0
43 38 1 0 0 0 0
44 30 1 0 0 0 0
44 42 1 0 0 0 0
45 32 1 0 0 0 0
45 42 1 0 0 0 0
46 36 1 0 0 0 0
47 24 1 0 0 0 0
48 46 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 6 1 0 0 0 0
52 33 1 0 0 0 0
52 40 1 0 0 0 0
52 45 1 0 0 0 0
53 7 1 0 0 0 0
53 34 1 0 0 0 0
53 43 1 0 0 0 0
53 44 1 0 0 0 0
54 47 2 0 0 0 0
55 48 1 0 0 0 0
56 49 1 0 0 0 0
57 50 1 0 0 0 0
58 36 1 0 0 0 0
58 47 1 0 0 0 0
59 41 1 0 0 0 0
59 51 1 0 0 0 0
60 46 1 0 0 0 0
60 51 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010862
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CC\C(=C/C)C(C)C)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C53H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h9,13-14,16-17,27,37-38,41-46,48-51,55-57H,8,10-12,15,18-26,28-36H2,1-7H3/b14-13+,17-16+,39-9+
> <INCHI_KEY>
UOFFWDCBMQQKOS-FFDOWZJQSA-N
> <FORMULA>
C53H88O7
> <MOLECULAR_WEIGHT>
837.2616
> <EXACT_MASS>
836.65300517
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
102.71394981087418
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[6-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
> <ALOGPS_LOGP>
9.50
> <JCHEM_LOGP>
12.754409584000001
> <ALOGPS_LOGS>
-6.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.21480817275626
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834
> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002
> <JCHEM_REFRACTIVITY>
248.05600000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.30e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-({14-[(5E)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)oxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010862
> <GENERIC_NAME>
Isofucosterol 3-O-[6-O-(9,12-Octadecadienoyl)-b-D-glucopyranoside]
$$$$