Mrv1652309272007472D
69 76 0 0 0 0 999 V2000
2499.1722 2500.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2497.7455 2497.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2497.0311 2497.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2498.4598 2497.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2496.0384 2499.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2495.5082 2499.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2497.7455 2500.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2499.8844 2498.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.5968 2500.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2502.3039 2500.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2502.8341 2500.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2502.7359 2502.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2505.5933 2502.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2504.1646 2499.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2504.8790 2499.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2503.4482 2498.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2503.4482 2496.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2504.8790 2495.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2505.5933 2500.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2503.4503 2502.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2501.3091 2501.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2499.8844 2501.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2504.1646 2502.0934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2503.4502 2501.6809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2503.4502 2500.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2504.1646 2500.4437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2504.8790 2500.8560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2504.8790 2501.6809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2504.8775 2498.3819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2504.1632 2497.9694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2504.1632 2497.1443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2504.8775 2496.7319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2505.5920 2497.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2505.5920 2497.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2497.0332 2499.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2496.3187 2499.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2496.3187 2498.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2497.0332 2497.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.1720 2500.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2498.4574 2500.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2498.4574 2499.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.1720 2499.1921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2499.8829 2500.4305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2499.8829 2499.6055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2500.5974 2499.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2501.3118 2499.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2497.7448 2499.1841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2497.7448 2498.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2498.4592 2497.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.1737 2498.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2501.3096 2502.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.5952 2501.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.5952 2500.8512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2501.3096 2500.4389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2502.0240 2500.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2502.0240 2501.6762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2504.1646 2502.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2503.4495 2503.3315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2503.4495 2504.1571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2502.7345 2504.5700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2502.0196 2504.1571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2502.0194 2503.3316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2502.7346 2502.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2501.3048 2504.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2501.3046 2502.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2502.7345 2505.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2500.5897 2503.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2504.1646 2504.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2504.1644 2503.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
14 15 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
32 33 1 0 0 0 0
24 20 1 6 0 0 0
12 24 1 0 0 0 0
23 24 1 0 0 0 0
26 14 1 1 0 0 0
27 19 1 6 0 0 0
26 27 1 0 0 0 0
28 13 1 1 0 0 0
23 28 1 0 0 0 0
27 28 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
32 18 1 6 0 0 0
31 17 1 6 0 0 0
30 16 1 1 0 0 0
29 15 1 6 0 0 0
29 34 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
36 6 1 0 0 0 0
36 5 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 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
35 47 1 0 0 0 0
38 48 1 0 0 0 0
48 2 1 6 0 0 0
47 7 1 6 0 0 0
41 47 1 0 0 0 0
50 42 1 0 0 0 0
42 1 1 1 0 0 0
39 43 1 0 0 0 0
42 44 1 0 0 0 0
44 8 1 6 0 0 0
43 22 1 1 0 0 0
51 52 1 0 0 0 0
51 56 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 11 1 0 0 0 0
55 10 1 0 0 0 0
56 12 1 6 0 0 0
53 43 1 0 0 0 0
46 54 1 0 0 0 0
53 9 1 6 0 0 0
54 21 1 1 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
58 59 1 0 0 0 0
62 65 1 6 0 0 0
62 63 1 0 0 0 0
58 63 1 0 0 0 0
65 67 1 0 0 0 0
61 64 1 1 0 0 0
60 66 1 6 0 0 0
59 68 1 1 0 0 0
58 69 1 1 0 0 0
23 57 1 6 0 0 0
M END
> <DATABASE_ID>
FDB093553
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C47H76O17/c1-42(2)14-16-47(41(57)58)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)63-40-37(64-39-36(56)33(53)31(51)25(19-48)61-39)34(54)32(52)26(62-40)21-60-38-35(55)30(50)24(49)20-59-38/h8,23-40,48-56H,9-21H2,1-7H3,(H,57,58)/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
> <INCHI_KEY>
NTJJBQYFTZCIAP-BZBJXUGXSA-N
> <FORMULA>
C47H76O17
> <MOLECULAR_WEIGHT>
913.108
> <EXACT_MASS>
912.508250987
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
99.41360891379347
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
2.25
> <JCHEM_LOGP>
1.9126614383333327
> <ALOGPS_LOGS>
-3.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.876582896732808
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259160557286
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517
> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994
> <JCHEM_REFRACTIVITY>
224.90189999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093553
> <GENERIC_NAME>
3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid
$$$$