Mrv0541 05061312202D
68 75 0 0 0 0 999 V2000
-0.2015 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2348 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 -1.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 -2.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 -0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2028 -0.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2028 -1.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9173 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6317 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6317 -2.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9173 -0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6317 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6317 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3462 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 -0.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9836 3.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 3.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 -0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7998 0.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5143 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5143 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7998 -0.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2288 0.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9432 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3722 0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 -0.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9432 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2288 -0.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2288 -1.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5286 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0607 -0.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3462 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3462 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0607 -1.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 61 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
4 8 1 0 0 0 0
4 37 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 61 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 63 1 0 0 0 0
25 26 1 0 0 0 0
26 27 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
30 31 1 0 0 0 0
30 67 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
34 35 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
40 41 1 0 0 0 0
40 47 1 0 0 0 0
41 42 1 0 0 0 0
42 44 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
46 47 2 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
49 52 1 0 0 0 0
50 51 1 0 0 0 0
50 58 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 57 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020888
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-34(57)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-36(59)37(35(58)38(67-42)39(60)62-8)66-40-33(56)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,50-59H,10-21H2,1-8H3
> <INCHI_KEY>
FBNHNCMZFHURCE-UHFFFAOYSA-N
> <FORMULA>
C49H78O19
> <MOLECULAR_WEIGHT>
971.1322
> <EXACT_MASS>
970.513730314
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
103.51483557456962
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
> <ALOGPS_LOGP>
2.52
> <JCHEM_LOGP>
1.2512626426666675
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.168812699724098
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.737803492061266
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752843544
> <JCHEM_POLAR_SURFACE_AREA>
301.04999999999995
> <JCHEM_REFRACTIVITY>
235.51880000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020888
> <GENERIC_NAME>
Calenduloside H methyl ester
$$$$