Mrv0541 02241210152D
42 48 0 0 0 0 999 V2000
4.3050 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 2.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 3.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 3.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2183 3.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8850 3.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 1.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 0.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5986 -0.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 -0.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 0.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 -0.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 -1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 -1.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 -1.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 -1.8854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 -2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8850 -3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8850 -3.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 1.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 -3.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 -3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 -2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 -3.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 2.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 3.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5986 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5986 1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 0.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 36 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020807
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3
> <INCHI_KEY>
YTZASGUOZDZYSL-UHFFFAOYSA-N
> <FORMULA>
C33H54O9
> <MOLECULAR_WEIGHT>
594.7765
> <EXACT_MASS>
594.376783326
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
67.51350390754726
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxane-3,4,5-triol
> <ALOGPS_LOGP>
2.15
> <JCHEM_LOGP>
2.4871456826666662
> <ALOGPS_LOGS>
-4.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.161101774448383
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205770690525883
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835533191646
> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002
> <JCHEM_REFRACTIVITY>
153.19070000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020807
> <GENERIC_NAME>
Capsicoside A1
$$$$