Mrv0541 05061309102D
88 96 0 0 0 0 999 V2000
16.5515 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8370 4.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1226 0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4488 4.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5094 4.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4068 1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2226 -1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8431 1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5515 3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8357 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1213 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1213 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9778 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6923 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8357 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2647 3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2647 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -3.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1620 -1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6936 1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8371 3.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4081 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5502 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2647 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 -1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4068 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1213 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9791 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9779 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 -2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 -3.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 -2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8345 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6936 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6936 3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1226 3.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 -1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 -1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5489 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9791 3.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4068 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6923 -0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8358 0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5502 0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9792 1.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 -1.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 -4.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4442 -2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4081 -0.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 0.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3147 0.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 -3.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 -2.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 -3.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9295 -2.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 -3.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 -0.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 0.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4081 1.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5489 2.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 2.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1226 2.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6936 0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 -1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 -2.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2634 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -0.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5489 0.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 -1.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 -1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4081 3.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5503 0.1647 0.0000 C 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
23 2 1 0 0 0 0
23 9 2 0 0 0 0
24 3 1 0 0 0 0
25 10 2 0 0 0 0
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26 25 1 0 0 0 0
27 20 1 0 0 0 0
28 18 1 0 0 0 0
29 19 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 13 1 0 0 0 0
34 27 1 0 0 0 0
35 28 1 0 0 0 0
36 29 1 0 0 0 0
37 35 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
42 41 1 0 0 0 0
43 41 1 0 0 0 0
44 34 1 0 0 0 0
45 42 1 0 0 0 0
47 46 1 0 0 0 0
48 43 1 0 0 0 0
49 23 1 0 0 0 0
50 39 1 0 0 0 0
51 40 1 0 0 0 0
52 44 1 0 0 0 0
53 45 1 0 0 0 0
54 4 1 0 0 0 0
54 5 1 0 0 0 0
54 16 1 0 0 0 0
54 47 1 0 0 0 0
55 6 1 0 0 0 0
55 14 1 0 0 0 0
55 30 1 0 0 0 0
55 31 1 0 0 0 0
56 7 1 0 0 0 0
56 21 1 0 0 0 0
56 30 1 0 0 0 0
56 33 1 0 0 0 0
57 8 1 0 0 0 0
57 15 1 0 0 0 0
57 31 1 0 0 0 0
58 17 1 0 0 0 0
58 25 1 0 0 0 0
58 57 1 0 0 0 0
59 22 1 0 0 0 0
59 26 1 0 0 0 0
59 32 1 0 0 0 0
59 46 1 0 0 0 0
60 18 1 0 0 0 0
61 19 1 0 0 0 0
62 21 2 0 0 0 0
63 24 2 0 0 0 0
64 27 1 0 0 0 0
65 32 1 0 0 0 0
66 34 1 0 0 0 0
67 35 1 0 0 0 0
68 36 1 0 0 0 0
69 37 1 0 0 0 0
70 38 1 0 0 0 0
71 39 1 0 0 0 0
72 40 1 0 0 0 0
73 41 1 0 0 0 0
74 46 1 0 0 0 0
75 48 2 0 0 0 0
76 48 1 0 0 0 0
77 49 2 0 0 0 0
78 20 1 0 0 0 0
78 52 1 0 0 0 0
79 22 1 0 0 0 0
79 24 1 0 0 0 0
80 28 1 0 0 0 0
80 50 1 0 0 0 0
81 29 1 0 0 0 0
81 51 1 0 0 0 0
82 33 1 0 0 0 0
82 53 1 0 0 0 0
83 42 1 0 0 0 0
83 52 1 0 0 0 0
84 43 1 0 0 0 0
84 53 1 0 0 0 0
85 44 1 0 0 0 0
85 50 1 0 0 0 0
86 45 1 0 0 0 0
86 51 1 0 0 0 0
87 47 1 0 0 0 0
87 49 1 0 0 0 0
58 88 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015376
> <DATABASE_NAME>
foodb
> <SMILES>
C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)21-79-53)86-51-40(72)38(70)36(68)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,65-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10-
> <INCHI_KEY>
WTISBQNOTSKOOZ-VROXFSQNSA-N
> <FORMULA>
C60H92O28
> <MOLECULAR_WEIGHT>
1261.3557
> <EXACT_MASS>
1260.57751236
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
131.71423042076458
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.65
> <JCHEM_LOGP>
-1.7038427143333292
> <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>
443.8000000000002
> <JCHEM_REFRACTIVITY>
295.25169999999986
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.74e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-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>
FDB015376
> <GENERIC_NAME>
Assamsaponin H
$$$$