Mrv0541 02241209292D
60 68 0 0 0 0 999 V2000
0.0584 2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 2.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8324 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 2.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 2.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7275 3.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 2.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5914 2.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 1.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9893 0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2267 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 -0.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 -0.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 2.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 0.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 0.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 -1.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 -2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 -2.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 -2.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 -2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 -0.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 -1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 -0.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3774 -0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3787 -0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 -1.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3787 0.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 -0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 -3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5236 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 1.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0516 0.7280 0.0000 O 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 59 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 58 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
38 44 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 45 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 55 1 0 0 0 0
44 46 1 0 0 0 0
45 46 1 0 0 0 0
45 49 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 54 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
54 56 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017478
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CNC2(CC3OC4(CC(=C)C5OC(O)(CC(O)C5C)C(O)C5CC6OC7(CCC8(CC=CC(O8)\C=C\CCC(O)=O)O7)C(C)CC6O5)CC(C)CC(O4)C3O2)C(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-11,25-26,28-37,39-41,47-48,51-52H,3,8,12-24H2,1-2,4-6H3,(H,49,50)/b10-7+
> <INCHI_KEY>
LSYSMWZQLCJTKR-JXMROGBWSA-N
> <FORMULA>
C46H69NO13
> <MOLECULAR_WEIGHT>
844.039
> <EXACT_MASS>
843.476891299
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
93.13831712043219
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4E)-5-(2-{[2,4-dihydroxy-5-methyl-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](hydroxy)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>
2.43
> <JCHEM_LOGP>
3.265983833858525
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.949855268329596
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9547511723002895
> <JCHEM_PKA_STRONGEST_BASIC>
9.321642492487772
> <JCHEM_POLAR_SURFACE_AREA>
183.85999999999999
> <JCHEM_REFRACTIVITY>
218.50320000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E)-5-(2-{[2,4-dihydroxy-5-methyl-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](hydroxy)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>
FDB017478
> <GENERIC_NAME>
Azaspiracid 5
$$$$