Mrv0541 02241217562D
60 68 0 0 0 0 999 V2000
0.4708 2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 2.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8352 2.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 2.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 3.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 2.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 2.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 1.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 2.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5767 0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6392 -0.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 -0.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 2.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 0.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 0.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -1.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 -2.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -2.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 -2.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -2.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 -0.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 -1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3439 -0.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 -0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 -0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 -1.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 0.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 -0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -1.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 1.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 60 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
19 20 2 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
23 24 1 0 0 0 0
23 25 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 33 1 0 0 0 0
27 59 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
39 45 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 56 1 0 0 0 0
45 47 1 0 0 0 0
46 47 1 0 0 0 0
46 50 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
49 55 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
55 57 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011968
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CNC2(CC3OC4(CC(=C)C5OC(O)(C(O)C6CC7OC8(CCC9(CC=CC(O9)\C=C\CCC(O)=O)O8)C(C)CC7O6)C(C)CC5C)CC(C)CC(O4)C3O2)C(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+
> <INCHI_KEY>
BVZWTQCTAVYACS-DHZHZOJOSA-N
> <FORMULA>
C47H71NO12
> <MOLECULAR_WEIGHT>
842.0661
> <EXACT_MASS>
841.497626741
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
94.20855505247148
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4E)-5-(2-{hydroxy[2-hydroxy-3,5-dimethyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid
> <ALOGPS_LOGP>
3.71
> <JCHEM_LOGP>
4.724207758980684
> <ALOGPS_LOGS>
-5.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.868226798339737
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9547511647299527
> <JCHEM_PKA_STRONGEST_BASIC>
9.319417479833277
> <JCHEM_POLAR_SURFACE_AREA>
163.63
> <JCHEM_REFRACTIVITY>
221.91650000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.86e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E)-5-(2-{hydroxy[2-hydroxy-3,5-dimethyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011968
> <GENERIC_NAME>
Azaspiracid
$$$$