Mrv0541 02241209242D
45 48 0 0 0 0 999 V2000
-4.2690 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7157 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0834 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 -0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 -0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7901 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 -1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2409 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 -0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8183 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0272 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3948 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 1.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 2.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 -1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0594 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0793 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 0.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7667 1.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1900 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -3.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 -3.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1110 -0.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 -2.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 -2.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 3.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1900 2.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 27 1 0 0 0 0
1 36 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 45 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014451
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O
> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+
> <INCHI_KEY>
CJPRYGHXZADIKU-YBFXNURJSA-N
> <FORMULA>
C36H54O9
> <MOLECULAR_WEIGHT>
630.8086
> <EXACT_MASS>
630.376783326
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
69.93674080851976
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid
> <ALOGPS_LOGP>
5.35
> <JCHEM_LOGP>
4.4513544199999995
> <ALOGPS_LOGS>
-5.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.57359184052629
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416203710897265
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9853109289670208
> <JCHEM_POLAR_SURFACE_AREA>
136.43
> <JCHEM_REFRACTIVITY>
168.33990000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014451
> <GENERIC_NAME>
Ganoderic acid Mb
$$$$