Mrv0541 02241221552D
35 39 0 0 0 0 999 V2000
1.5282 -2.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 -1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4101 0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9389 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2920 1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5276 1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1170 1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7617 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 -1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1740 -0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9389 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7617 0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 2.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4101 2.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 2.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 3.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 -3.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 -2.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 -2.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 33 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
4 5 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 20 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 14 1 0 0 0 0
13 20 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 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
M END
> <DATABASE_ID>
FDB021687
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CC(O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2
> <INCHI_IDENTIFIER>
InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h21-24,32-33H,9-18H2,1-8H3
> <INCHI_KEY>
WUGPMNNYJCMJOJ-UHFFFAOYSA-N
> <FORMULA>
C31H50O4
> <MOLECULAR_WEIGHT>
486.7263
> <EXACT_MASS>
486.370910088
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
57.51358603026193
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
5.63
> <JCHEM_LOGP>
5.622166057666668
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.155812677211419
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627318278706287
> <JCHEM_PKA_STRONGEST_BASIC>
-3.15980986383296
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
139.4885
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.19e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021687
> <GENERIC_NAME>
delta-Maslinic acid methyl ester
$$$$