Mrv0541 02241209552D
41 44 0 0 0 0 999 V2000
0.2948 1.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1802 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8374 0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3208 -0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5088 -0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -1.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 -0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 1.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 2.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4021 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 2.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 1.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3611 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 1.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5420 1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4684 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 2.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7299 2.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2876 3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1731 -3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 -3.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2395 0.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6494 -0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9448 -0.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2395 1.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 0.5169 0.0000 C 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 15 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 34 1 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
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 23 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
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 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
28 31 1 0 0 0 0
29 40 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014303
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-28(37)34(9)24-11-13-27-31(5,6)29(41-22(4)36)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+
> <INCHI_KEY>
BCZACVDBVIYNMZ-VXLYETTFSA-N
> <FORMULA>
C34H50O7
> <MOLECULAR_WEIGHT>
570.7566
> <EXACT_MASS>
570.355653954
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
64.74951486228811
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
> <ALOGPS_LOGP>
6.28
> <JCHEM_LOGP>
4.879118419999999
> <ALOGPS_LOGS>
-5.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.446625684950033
> <JCHEM_PKA_STRONGEST_BASIC>
-0.43536621284740973
> <JCHEM_POLAR_SURFACE_AREA>
110.13
> <JCHEM_REFRACTIVITY>
158.78950000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014303
> <GENERIC_NAME>
Ganoderic acid Q
$$$$