Mrv0541 05061312052D
84 92 0 0 0 0 999 V2000
19.0622 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6332 2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3056 4.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2451 4.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2030 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0188 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6430 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3465 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3477 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6319 2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9175 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9175 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7741 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4885 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6319 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0609 3.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4898 3.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0609 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2017 -3.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9582 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4898 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6332 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3464 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0609 2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 -1.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2017 -3.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2030 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9175 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4899 2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7754 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7741 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 -2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 -2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 -3.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 -1.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 -2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2550 -1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9162 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9162 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6307 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6306 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6307 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9188 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 -1.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9162 -1.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3451 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7754 3.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2030 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4886 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6320 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3464 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7754 1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 -1.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9162 -4.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2404 -2.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 1.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3103 2.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4898 0.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 -0.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -3.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7092 -2.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 -3.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6668 -1.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 -3.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7915 -0.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2017 1.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3451 2.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9162 2.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9188 0.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 0.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2043 1.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 -1.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9162 -2.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0596 -0.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2017 -0.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3452 0.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 -1.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6307 -1.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 0 0 0 0
11 10 1 0 0 0 0
14 13 1 0 0 0 0
15 12 1 0 0 0 0
24 2 1 0 0 0 0
24 9 2 0 0 0 0
25 10 2 0 0 0 0
26 16 1 0 0 0 0
26 25 1 0 0 0 0
27 21 1 0 0 0 0
28 19 1 0 0 0 0
29 20 1 0 0 0 0
30 12 1 0 0 0 0
31 11 1 0 0 0 0
32 17 1 0 0 0 0
33 18 1 0 0 0 0
34 13 1 0 0 0 0
35 27 1 0 0 0 0
36 28 1 0 0 0 0
37 29 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
41 39 1 0 0 0 0
43 42 1 0 0 0 0
44 42 1 0 0 0 0
45 35 1 0 0 0 0
46 43 1 0 0 0 0
47 44 1 0 0 0 0
48 24 1 0 0 0 0
49 40 1 0 0 0 0
50 41 1 0 0 0 0
51 45 1 0 0 0 0
52 46 1 0 0 0 0
53 3 1 0 0 0 0
53 4 1 0 0 0 0
53 16 1 0 0 0 0
53 17 1 0 0 0 0
54 5 1 0 0 0 0
54 14 1 0 0 0 0
54 30 1 0 0 0 0
54 31 1 0 0 0 0
55 6 1 0 0 0 0
55 22 1 0 0 0 0
55 30 1 0 0 0 0
55 34 1 0 0 0 0
56 7 1 0 0 0 0
56 15 1 0 0 0 0
56 31 1 0 0 0 0
57 8 1 0 0 0 0
57 18 1 0 0 0 0
57 25 1 0 0 0 0
57 56 1 0 0 0 0
58 23 1 0 0 0 0
58 26 1 0 0 0 0
58 32 1 0 0 0 0
58 33 1 0 0 0 0
59 19 1 0 0 0 0
60 20 1 0 0 0 0
61 22 2 0 0 0 0
62 27 1 0 0 0 0
63 32 1 0 0 0 0
64 33 1 0 0 0 0
65 35 1 0 0 0 0
66 36 1 0 0 0 0
67 37 1 0 0 0 0
68 38 1 0 0 0 0
69 39 1 0 0 0 0
70 40 1 0 0 0 0
71 41 1 0 0 0 0
72 42 1 0 0 0 0
73 47 2 0 0 0 0
74 47 1 0 0 0 0
75 48 2 0 0 0 0
76 21 1 0 0 0 0
76 51 1 0 0 0 0
77 23 1 0 0 0 0
77 48 1 0 0 0 0
78 28 1 0 0 0 0
78 49 1 0 0 0 0
79 29 1 0 0 0 0
79 50 1 0 0 0 0
80 34 1 0 0 0 0
80 52 1 0 0 0 0
81 43 1 0 0 0 0
81 51 1 0 0 0 0
82 44 1 0 0 0 0
82 52 1 0 0 0 0
83 45 1 0 0 0 0
83 49 1 0 0 0 0
84 46 1 0 0 0 0
84 50 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020560
> <DATABASE_NAME>
foodb
> <SMILES>
C\C=C(/C)C(=O)OCC12C(O)CC(C)(C)CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C=O)C4CCC3(C)C1(C)CC2O
> <INCHI_IDENTIFIER>
InChI=1S/C58H90O26/c1-9-24(2)48(75)77-23-58-26(16-53(3,4)17-32(58)63)25-10-11-31-54(5)14-13-34(55(6,22-61)30(54)12-15-56(31,7)57(25,8)18-33(58)64)80-52-46(84-50-41(71)39(69)37(67)29(20-60)79-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(62)21-76-51)83-49-40(70)38(68)36(66)28(19-59)78-49/h9-10,22,26-46,49-52,59-60,62-72H,11-21,23H2,1-8H3,(H,73,74)/b24-9+
> <INCHI_KEY>
YJHRQOHLZPTSKZ-PGGKNCGUSA-N
> <FORMULA>
C58H90O26
> <MOLECULAR_WEIGHT>
1203.3196
> <EXACT_MASS>
1202.572033052
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
126.38296713580442
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-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}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.63
> <JCHEM_LOGP>
-1.2259719776666649
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910327998948492
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2286764649149196
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428834624
> <JCHEM_POLAR_SURFACE_AREA>
417.50000000000017
> <JCHEM_REFRACTIVITY>
284.8927
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-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}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020560
> <GENERIC_NAME>
Camelliasaponin B1
$$$$