Mrv0541 02241220592D
53 60 0 0 1 0 999 V2000
-3.2257 -1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 -2.5721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3685 -2.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 -3.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 -4.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 -3.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5529 -2.8265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0996 -2.1372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2760 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 -2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 -4.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8349 -4.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 -2.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3712 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 -2.3290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5651 -3.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1118 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 -3.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7590 -3.8514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5826 -3.8994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9529 -4.6366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4996 -5.3259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6760 -5.2779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3057 -4.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 -5.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3991 -5.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 -6.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4165 -6.7524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7868 -7.4896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3335 -8.1789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5099 -8.1310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1396 -7.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5929 -6.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 -7.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 -6.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0566 -8.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7038 -8.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 -7.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 -4.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0359 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6482 -1.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5476 -2.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4699 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9982 -2.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 -3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 -3.1521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2110 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0251 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3163 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9793 -2.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
6 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
14 19 1 0 0 0 0
18 20 1 6 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
21 26 1 0 0 0 0
25 27 1 1 0 0 0
27 28 1 0 0 0 0
24 29 1 1 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
30 35 1 0 0 0 0
34 36 1 1 0 0 0
36 37 1 0 0 0 0
33 38 1 6 0 0 0
32 39 1 1 0 0 0
31 40 1 6 0 0 0
23 41 1 1 0 0 0
22 42 1 6 0 0 0
17 43 1 1 0 0 0
15 44 1 6 0 0 0
8 45 1 1 0 0 0
7 46 1 6 0 0 0
4 47 1 0 0 0 0
48 47 1 1 0 0 0
2 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
51 52 1 0 0 0 0
52 53 1 0 0 0 0
48 53 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004142
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H]1C2C(CC3C4CCC5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4C[C@H](O)[C@]23C)O[C@]11CCCCO1
> <INCHI_IDENTIFIER>
InChI=1S/C38H62O15/c1-16-27-23(53-38(16)8-4-5-9-48-38)11-20-18-7-6-17-10-22(21(41)13-36(17,2)19(18)12-26(42)37(20,27)3)49-34-32(47)30(45)33(25(15-40)51-34)52-35-31(46)29(44)28(43)24(14-39)50-35/h16-35,39-47H,4-15H2,1-3H3/t16-,17?,18?,19?,20?,21+,22+,23?,24+,25+,26-,27?,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38+/m0/s1
> <INCHI_KEY>
MTZLHTRAIKFJLJ-PYUCPRTRSA-N
> <FORMULA>
C38H62O15
> <MOLECULAR_WEIGHT>
758.8899
> <EXACT_MASS>
758.408871314
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
81.11152093390956
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,7'S,9'S,10'S,13'S,15'R,16'R)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dioloxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.51
> <JCHEM_LOGP>
-0.8794738563333354
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.479667059387108
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.937172647178622
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272
> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999996
> <JCHEM_REFRACTIVITY>
182.64790000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,7'S,9'S,10'S,13'S,15'R,16'R)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dioloxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004142
> <GENERIC_NAME>
Bioside
$$$$