Mrv0541 05061308582D
53 60 0 0 0 0 999 V2000
4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9154 -1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9881 -5.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0743 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5276 -3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2507 -2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9984 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7390 -1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3584 -5.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0648 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1093 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1820 -4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9329 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5523 -4.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3862 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0990 -3.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0159 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2754 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8804 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3512 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7452 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4621 -0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4415 -6.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0815 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6560 -0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6353 -5.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3032 0.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3759 -4.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2098 -1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1923 -2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9051 -4.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4693 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
17 1 2 0 0 0 0
17 7 1 0 0 0 0
17 16 1 0 0 0 0
18 2 1 0 0 0 0
19 5 1 0 0 0 0
19 11 1 0 0 0 0
20 6 1 0 0 0 0
21 8 1 0 0 0 0
21 20 1 0 0 0 0
22 12 1 0 0 0 0
22 20 1 0 0 0 0
23 13 1 0 0 0 0
24 11 1 0 0 0 0
24 23 1 0 0 0 0
25 12 1 0 0 0 0
26 14 1 0 0 0 0
27 15 1 0 0 0 0
28 18 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 3 1 0 0 0 0
37 9 1 0 0 0 0
37 22 1 0 0 0 0
37 28 1 0 0 0 0
38 4 1 0 0 0 0
38 13 1 0 0 0 0
38 19 1 0 0 0 0
38 21 1 0 0 0 0
39 10 1 0 0 0 0
39 18 1 0 0 0 0
40 14 1 0 0 0 0
41 15 1 0 0 0 0
42 23 1 0 0 0 0
43 29 1 0 0 0 0
44 30 1 0 0 0 0
45 31 1 0 0 0 0
46 32 1 0 0 0 0
47 33 1 0 0 0 0
48 16 1 0 0 0 0
48 39 1 0 0 0 0
49 24 1 0 0 0 0
49 36 1 0 0 0 0
50 26 1 0 0 0 0
50 35 1 0 0 0 0
51 27 1 0 0 0 0
51 36 1 0 0 0 0
52 34 1 0 0 0 0
52 35 1 0 0 0 0
53 25 1 0 0 0 0
53 39 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015111
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(=C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3
> <INCHI_KEY>
AQYRNJPPAIKAIO-UHFFFAOYSA-N
> <FORMULA>
C39H62O14
> <MOLECULAR_WEIGHT>
754.9012
> <EXACT_MASS>
754.413956692
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
82.77341258278389
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.10
> <JCHEM_LOGP>
0.4466179559999993
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.689862130652049
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.086303776964602
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873476
> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999994
> <JCHEM_REFRACTIVITY>
185.30450000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015111
> <GENERIC_NAME>
Schidigerasaponin C2
$$$$