Mrv0541 02241208102D
59 65 0 0 0 0 999 V2000
-3.2098 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2098 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 2.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 2.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 2.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1360 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1360 2.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 -0.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -0.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 3.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3919 3.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 2.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7103 3.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 4.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7636 4.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 4.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 4.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 5.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 5.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6915 -2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 -2.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 -2.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 -1.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 -1.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 -2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3089 -3.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 -3.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6919 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2810 -2.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 -3.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7254 -3.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 -3.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7254 -4.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 -4.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 -3.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 -2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9625 -3.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 -5.3939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -1.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7108 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 -0.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 -5.3952 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
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 26 1 0 0 0 0
21 36 1 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
40 41 1 0 0 0 0
40 45 1 0 0 0 0
42 47 1 0 0 0 0
45 46 1 0 0 0 0
46 56 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
48 53 1 0 0 0 0
49 50 1 0 0 0 0
49 54 1 0 0 0 0
50 51 1 0 0 0 0
50 55 1 0 0 0 0
51 52 1 0 0 0 0
51 59 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
M END
> <DATABASE_ID>
FDB013143
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(O)C(O)C(COC(C)=O)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C3(C)CCC(O3)C(C)(C)O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3
> <INCHI_KEY>
VTZDPCBUMTUOMY-UHFFFAOYSA-N
> <FORMULA>
C44H74O15
> <MOLECULAR_WEIGHT>
843.0494
> <EXACT_MASS>
842.502771698
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
91.5667893354655
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[6-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]methyl acetate
> <ALOGPS_LOGP>
1.96
> <JCHEM_LOGP>
1.1908018553333326
> <ALOGPS_LOGS>
-4.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.710529535122344
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.097179382027743
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8389066824097524
> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996
> <JCHEM_REFRACTIVITY>
210.10030000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[6-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013143
> <GENERIC_NAME>
Vinaginsenoside R1
$$$$