Mrv0541 05061307222D
93104 0 0 0 0 999 V2000
-0.5509 3.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8309 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7959 -2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1271 3.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 5.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5908 5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7743 3.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9507 3.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6913 4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 5.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3035 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2420 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1343 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8237 1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 3.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4606 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1661 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8677 4.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1446 4.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 4.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 4.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 4.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1940 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 4.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6123 -0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5046 2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7990 2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 4.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9139 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7406 2.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4359 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5436 -2.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3600 -0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6985 2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8820 0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9170 2.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7200 -2.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9067 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2451 3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0584 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9898 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3282 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2523 1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8062 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3529 1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5467 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2667 -2.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0831 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4215 3.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6051 1.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5293 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4974 4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 3.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 4.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6953 -1.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3107 1.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9929 3.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0176 1.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7375 -2.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1109 3.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8892 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9969 -3.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1836 -0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5221 2.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3354 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4637 3.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3497 -3.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2770 0.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6154 4.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6882 0.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0001 1.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 4.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6370 -1.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7128 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9682 4.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1590 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0513 2.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9754 2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4431 -2.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7815 1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0759 1.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6298 0.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7231 1.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
11 10 1 0 0 0 0
12 9 1 0 0 0 0
21 1 1 0 0 0 0
21 9 1 0 0 0 0
21 19 1 0 0 0 0
22 2 1 0 0 0 0
23 3 1 0 0 0 0
24 4 1 0 0 0 0
25 7 1 0 0 0 0
25 13 1 0 0 0 0
26 10 1 0 0 0 0
26 13 1 0 0 0 0
27 8 1 0 0 0 0
28 15 1 0 0 0 0
28 27 1 0 0 0 0
29 14 1 0 0 0 0
29 27 1 0 0 0 0
30 20 1 0 0 0 0
31 14 1 0 0 0 0
32 16 1 0 0 0 0
33 17 1 0 0 0 0
34 18 1 0 0 0 0
35 15 1 0 0 0 0
36 22 1 0 0 0 0
36 31 1 0 0 0 0
37 23 1 0 0 0 0
38 30 1 0 0 0 0
39 32 1 0 0 0 0
40 37 1 0 0 0 0
44 38 1 0 0 0 0
45 40 1 0 0 0 0
46 41 1 0 0 0 0
47 42 1 0 0 0 0
48 43 1 0 0 0 0
49 24 1 0 0 0 0
49 41 1 0 0 0 0
50 33 1 0 0 0 0
50 42 1 0 0 0 0
51 34 1 0 0 0 0
51 43 1 0 0 0 0
52 39 1 0 0 0 0
53 52 1 0 0 0 0
54 44 1 0 0 0 0
55 45 1 0 0 0 0
56 46 1 0 0 0 0
57 47 1 0 0 0 0
58 48 1 0 0 0 0
59 53 1 0 0 0 0
60 5 1 0 0 0 0
60 11 1 0 0 0 0
60 25 1 0 0 0 0
60 28 1 0 0 0 0
61 6 1 0 0 0 0
61 29 1 0 0 0 0
61 35 1 0 0 0 0
61 36 1 0 0 0 0
62 12 1 0 0 0 0
62 22 1 0 0 0 0
63 16 1 0 0 0 0
64 17 1 0 0 0 0
65 18 1 0 0 0 0
66 30 1 0 0 0 0
67 35 2 0 0 0 0
68 37 1 0 0 0 0
69 38 1 0 0 0 0
70 39 1 0 0 0 0
71 40 1 0 0 0 0
72 41 1 0 0 0 0
73 42 1 0 0 0 0
74 43 1 0 0 0 0
75 44 1 0 0 0 0
76 45 1 0 0 0 0
77 46 1 0 0 0 0
78 47 1 0 0 0 0
79 48 1 0 0 0 0
80 20 1 0 0 0 0
80 54 1 0 0 0 0
81 19 1 0 0 0 0
81 62 1 0 0 0 0
82 23 1 0 0 0 0
82 55 1 0 0 0 0
83 24 1 0 0 0 0
83 56 1 0 0 0 0
84 26 1 0 0 0 0
84 57 1 0 0 0 0
85 32 1 0 0 0 0
85 59 1 0 0 0 0
86 33 1 0 0 0 0
86 57 1 0 0 0 0
87 34 1 0 0 0 0
87 58 1 0 0 0 0
88 49 1 0 0 0 0
88 55 1 0 0 0 0
89 50 1 0 0 0 0
89 58 1 0 0 0 0
90 51 1 0 0 0 0
90 59 1 0 0 0 0
91 52 1 0 0 0 0
91 56 1 0 0 0 0
92 53 1 0 0 0 0
92 54 1 0 0 0 0
93 31 1 0 0 0 0
93 62 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011970
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3
> <INCHI_KEY>
HYUWBRLXQLHDHD-UHFFFAOYSA-N
> <FORMULA>
C62H100O31
> <MOLECULAR_WEIGHT>
1341.4388
> <EXACT_MASS>
1340.624856482
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
138.5888418002237
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
16'-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one
> <ALOGPS_LOGP>
-0.38
> <JCHEM_LOGP>
-3.2352574246666634
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.009125638790147
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61361062022211
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833699255819115
> <JCHEM_POLAR_SURFACE_AREA>
469.9700000000003
> <JCHEM_REFRACTIVITY>
305.5389999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.37e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
16'-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011970
> <GENERIC_NAME>
Agavasaponin E
$$$$