Mrv0541 05061307562D
56 61 0 0 0 0 999 V2000
-1.3574 6.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4856 5.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4264 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4239 1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 4.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 5.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 3.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0832 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 5.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 3.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5983 -1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 2.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8953 0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2423 2.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 3.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4271 0.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 0.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1468 1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3347 1.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8059 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 -0.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1776 -1.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1756 -0.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2392 0.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 0.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6786 2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 1.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8029 1.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 -1.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 2.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 0.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
12 10 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
21 1 1 0 0 0 0
21 2 1 0 0 0 0
21 11 2 0 0 0 0
22 3 1 0 0 0 0
22 12 1 0 0 0 0
23 4 1 0 0 0 0
24 13 1 0 0 0 0
25 17 2 0 0 0 0
25 24 1 0 0 0 0
26 17 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 14 1 0 0 0 0
31 22 1 0 0 0 0
31 28 1 0 0 0 0
32 27 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 29 1 0 0 0 0
36 33 1 0 0 0 0
37 26 1 0 0 0 0
38 34 1 0 0 0 0
39 35 1 0 0 0 0
40 5 1 0 0 0 0
40 6 1 0 0 0 0
40 25 1 0 0 0 0
40 30 1 0 0 0 0
41 7 1 0 0 0 0
41 15 1 0 0 0 0
41 24 1 0 0 0 0
41 37 1 0 0 0 0
42 8 1 0 0 0 0
42 16 1 0 0 0 0
42 31 1 0 0 0 0
43 9 1 0 0 0 0
43 18 1 0 0 0 0
43 37 1 0 0 0 0
43 42 1 0 0 0 0
44 19 1 0 0 0 0
45 23 2 0 0 0 0
46 26 1 0 0 0 0
47 27 1 0 0 0 0
48 32 1 0 0 0 0
49 33 1 0 0 0 0
50 34 1 0 0 0 0
51 35 1 0 0 0 0
52 20 1 0 0 0 0
52 38 1 0 0 0 0
53 23 1 0 0 0 0
53 36 1 0 0 0 0
54 28 1 0 0 0 0
54 39 1 0 0 0 0
55 29 1 0 0 0 0
55 39 1 0 0 0 0
56 30 1 0 0 0 0
56 38 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013118
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(CO)C(OC(C)=O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-35(51)33(49)36(53-23(4)45)29(19-44)55-39)18-43(9)37-26(46)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-34(50)32(48)27(47)20-52-38/h11,17,22,24,26-39,44,46-51H,10,12-16,18-20H2,1-9H3
> <INCHI_KEY>
TZFLXDBCBUACKU-UHFFFAOYSA-N
> <FORMULA>
C43H70O13
> <MOLECULAR_WEIGHT>
795.0081
> <EXACT_MASS>
794.481642326
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
88.35695958796853
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-2-(hydroxymethyl)oxan-3-yl acetate
> <ALOGPS_LOGP>
3.15
> <JCHEM_LOGP>
2.818497272666667
> <ALOGPS_LOGS>
-4.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.516995783198052
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.956492857867842
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6145693604987988
> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999996
> <JCHEM_REFRACTIVITY>
205.8579
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-2-(hydroxymethyl)oxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013118
> <GENERIC_NAME>
Hebevinoside XII
$$$$