Mrv0541 02011302592D
59 65 0 0 0 0 999 V2000
2.4383 8.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7239 8.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7239 7.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4383 7.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 7.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 8.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8673 8.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 7.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 7.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 8.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5817 9.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 9.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 8.7007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2962 9.5257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0107 8.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 8.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0027 10.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1822 10.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0107 9.9382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7251 9.5257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3382 10.0777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8550 6.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 6.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 9.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 9.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 7.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4788 9.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1452 9.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6972 10.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5042 10.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0562 10.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7591 9.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6302 11.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0107 7.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4196 7.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 6.6382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1340 5.8132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4195 5.4006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2949 5.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2949 6.6382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0094 7.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0094 5.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4196 4.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 5.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 7.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 7.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 8.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7064 7.8757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7064 7.0507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9919 6.6382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2774 7.0507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5630 6.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 5.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4209 6.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4209 8.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 9.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6437 8.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 10.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0107 9.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 6 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 1 0 0 0 0
11 12 1 0 0 0 0
14 11 1 0 0 0 0
19 14 1 0 0 0 0
14 13 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 0 0 0 0
20 21 1 0 0 0 0
17 21 1 0 0 0 0
19 20 1 0 0 0 0
3 41 1 1 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
6 24 1 1 0 0 0
10 25 1 1 0 0 0
13 26 1 6 0 0 0
15 34 2 0 0 0 0
20 27 1 1 0 0 0
21 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
18 33 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
35 40 1 0 0 0 0
40 41 1 1 0 0 0
39 42 1 6 0 0 0
38 43 1 1 0 0 0
37 44 1 6 0 0 0
36 45 1 1 0 0 0
45 52 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 1 0 0 0
50 53 1 6 0 0 0
49 54 1 6 0 0 0
48 55 1 1 0 0 0
47 56 1 6 0 0 0
27 57 1 0 0 0 0
14 58 1 1 0 0 0
19 59 1 1 0 0 0
M END
> <DATABASE_ID>
FDB020664
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/m0/s1
> <INCHI_KEY>
XSSCNYMOFYTAGP-PEFDFOJDSA-N
> <FORMULA>
C42H66O15
> <MOLECULAR_WEIGHT>
810.9644
> <EXACT_MASS>
810.440171442
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
87.79204732943158
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-3,8-dione
> <ALOGPS_LOGP>
2.56
> <JCHEM_LOGP>
2.2221676016666674
> <ALOGPS_LOGS>
-3.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.439378160492808
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91530428521052
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1351458061138135
> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999994
> <JCHEM_REFRACTIVITY>
199.98080000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.58e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-3,8-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020664
> <GENERIC_NAME>
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]
$$$$