Mrv0541 02241210532D
58 64 0 0 0 0 999 V2000
5.7251 2.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 1.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0088 0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0088 -0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -0.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 -1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2307 -2.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 -0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0137 -1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 -1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 -2.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 -2.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -3.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -0.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 -0.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 0.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 -1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 0.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 -0.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 0.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 -1.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 -1.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 -2.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 -2.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -1.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 -1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 -0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 0.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2897 2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2897 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 -0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 0.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5490 3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 56 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 46 1 0 0 0 0
3 53 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
6 47 1 0 0 0 0
6 51 1 0 0 0 0
8 9 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 50 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
28 29 1 0 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
34 37 1 0 0 0 0
35 36 1 0 0 0 0
35 43 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 42 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
45 46 1 0 0 0 0
45 56 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 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 58 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018835
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(51)52)25(38)9-10-40(24,39)5)58-34-30(50)28(48)31(23(18-44)56-34)57-33-29(49)27(47)26(46)22(17-43)55-33/h7,20-34,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54)
> <INCHI_KEY>
AFLNGLSTOJPKJJ-UHFFFAOYSA-N
> <FORMULA>
C42H66O16
> <MOLECULAR_WEIGHT>
826.9638
> <EXACT_MASS>
826.435086064
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
88.03503329087398
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid
> <ALOGPS_LOGP>
1.53
> <JCHEM_LOGP>
1.169951134
> <ALOGPS_LOGS>
-3.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.846678768522376
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.066654104364298
> <JCHEM_PKA_STRONGEST_BASIC>
-3.176253018919839
> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996
> <JCHEM_REFRACTIVITY>
201.52980000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.27e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018835
> <GENERIC_NAME>
Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside]
$$$$