Mrv0541 02241211302D
53 57 0 0 0 0 999 V2000
2.4317 2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 1.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 1.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4586 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 -1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4454 -2.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6853 -3.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 -3.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 -0.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8507 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 -0.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7227 1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 3.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 3.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 2.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 3.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 2.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 1.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0132 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5064 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7732 0.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3944 -0.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 -1.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 -0.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 -3.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 -3.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 -2.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 -2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 -2.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 1.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4185 2.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 -1.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 1.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6480 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6480 2.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 32 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 49 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 50 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
19 47 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 28 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 40 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 52 1 0 0 0 0
36 37 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 45 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 2 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
M END
> <DATABASE_ID>
FDB002314
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)CC=C3)C(C)CC2C)C(C)CC1C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C43H72O10/c1-12-31(35(45)28(8)34(44)29(9)36-24(4)22-25(5)37(50-36)32(13-2)39(46)47)38-26(6)23-27(7)43(51-38)18-15-17-42(53-43)21-20-40(11,52-42)33-16-19-41(48,14-3)30(10)49-33/h15,18,24-34,36-38,44,48H,12-14,16-17,19-23H2,1-11H3,(H,46,47)
> <INCHI_KEY>
DIUFDFNALWNSNW-UHFFFAOYSA-N
> <FORMULA>
C43H72O10
> <MOLECULAR_WEIGHT>
749.0258
> <EXACT_MASS>
748.512548524
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
83.61387527162859
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid
> <ALOGPS_LOGP>
5.74
> <JCHEM_LOGP>
8.567114254333333
> <ALOGPS_LOGS>
-5.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.745129655224602
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.497462205260574
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0374300232770617
> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002
> <JCHEM_REFRACTIVITY>
203.44080000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.81e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002314
> <GENERIC_NAME>
20-Deoxynarasin
$$$$