Mrv0541 05061309022D
118130 0 0 0 0 999 V2000
3.3553 5.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 5.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 4.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 5.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 5.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 3.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 3.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9764 3.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 4.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 4.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 5.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 4.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 3.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6460 3.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 2.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6460 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0333 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 0.7809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 7.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 6.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 7.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 3.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 3.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 4.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 3.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 2.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 1.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 5.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 5.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 4.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 4.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 3.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 2.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 3.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 1.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 0.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 2.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 -1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 -1.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 -2.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 -1.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 1.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3617 1.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0762 0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3617 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 -1.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 3.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6421 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 3.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6421 4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6421 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6421 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 0.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 2.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4126 2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3617 2.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0762 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0762 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3617 3.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7907 3.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3617 4.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3117 4.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -3.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 -2.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 -3.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 -3.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 -4.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -3.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 -4.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 -5.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 -4.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 32 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 86 2 0 0 0 0
12 46 1 0 0 0 0
13 14 2 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 19 1 0 0 0 0
17 24 1 0 0 0 0
17118 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 34 1 0 0 0 0
24 25 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
27 29 1 0 0 0 0
29 30 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 43 1 0 0 0 0
36 37 1 0 0 0 0
36 42 1 0 0 0 0
37 38 1 0 0 0 0
37 41 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 44 2 0 0 0 0
40 45 1 0 0 0 0
42100 1 0 0 0 0
43 75 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
47 55 1 0 0 0 0
48 49 1 0 0 0 0
48 54 1 0 0 0 0
49 50 1 0 0 0 0
49 53 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
53 87 1 0 0 0 0
54 90 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
57 65 1 0 0 0 0
58 59 1 0 0 0 0
58 64 1 0 0 0 0
59 60 1 0 0 0 0
59 63 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
63 66 1 0 0 0 0
66 67 1 0 0 0 0
66 71 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 72 1 0 0 0 0
70 71 1 0 0 0 0
70 73 1 0 0 0 0
71 74 1 0 0 0 0
73109 1 0 0 0 0
75 76 1 0 0 0 0
75 80 1 0 0 0 0
76 77 1 0 0 0 0
76 85 1 0 0 0 0
77 78 1 0 0 0 0
77 84 1 0 0 0 0
78 79 1 0 0 0 0
78 83 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
90 91 1 0 0 0 0
90 95 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 96 1 0 0 0 0
93 94 1 0 0 0 0
93 97 1 0 0 0 0
94 95 1 0 0 0 0
94 98 1 0 0 0 0
95 99 1 0 0 0 0
100101 1 0 0 0 0
100105 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
103106 1 0 0 0 0
104105 1 0 0 0 0
104107 1 0 0 0 0
105108 1 0 0 0 0
109110 1 0 0 0 0
109114 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112115 1 0 0 0 0
113114 1 0 0 0 0
113116 1 0 0 0 0
114117 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015144
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C77H120O41/c1-26-40(85)44(89)49(94)66(105-26)115-59-55(108-29(4)80)28(3)107-69(61(59)117-67-51(96)46(91)54(27(2)106-67)111-65-53(98)56(34(83)24-104-65)112-63-47(92)41(86)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-60(116-68-50(95)45(90)43(88)35(21-78)109-68)57(52(97)58(114-70)62(99)100)113-64-48(93)42(87)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100)
> <INCHI_KEY>
VSFWYUONHSEVOI-UHFFFAOYSA-N
> <FORMULA>
C77H120O41
> <MOLECULAR_WEIGHT>
1701.7521
> <EXACT_MASS>
1700.730503342
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
169.8563724974646
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-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-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.19
> <JCHEM_LOGP>
-4.473684225666669
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.593213511839233
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826181358684
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470640175908676
> <JCHEM_POLAR_SURFACE_AREA>
629.7900000000002
> <JCHEM_REFRACTIVITY>
381.75639999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015144
> <GENERIC_NAME>
Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester
$$$$