Mrv0541 05061307072D
47 51 0 0 0 0 999 V2000
3.9007 4.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2635 3.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 -4.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6874 -3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 -1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2103 2.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 -2.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3206 -0.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8417 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2373 3.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 3.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 -3.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8297 -0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 -1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9894 2.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9227 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4938 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5470 2.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2992 1.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4937 1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8830 0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9362 1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 -2.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9153 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0474 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0427 3.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 -4.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3524 2.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8566 0.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2459 0.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4405 0.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 -2.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1841 2.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1308 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
11 9 1 0 0 0 0
13 12 1 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
21 1 1 0 0 0 0
21 2 1 0 0 0 0
21 10 2 0 0 0 0
22 3 1 0 0 0 0
23 11 1 0 0 0 0
24 14 1 0 0 0 0
24 23 1 0 0 0 0
25 15 1 0 0 0 0
26 12 1 0 0 0 0
26 25 2 0 0 0 0
27 20 1 0 0 0 0
28 13 1 0 0 0 0
29 16 1 0 0 0 0
30 27 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 23 1 0 0 0 0
34 32 1 0 0 0 0
35 4 1 0 0 0 0
35 5 1 0 0 0 0
35 28 1 0 0 0 0
35 29 1 0 0 0 0
36 6 1 0 0 0 0
36 17 1 0 0 0 0
36 25 1 0 0 0 0
36 28 1 0 0 0 0
37 7 1 0 0 0 0
37 19 1 0 0 0 0
37 24 1 0 0 0 0
38 8 1 0 0 0 0
38 18 1 0 0 0 0
38 26 1 0 0 0 0
38 37 1 0 0 0 0
39 20 1 0 0 0 0
40 22 2 0 0 0 0
41 30 1 0 0 0 0
42 31 1 0 0 0 0
43 32 1 0 0 0 0
44 33 2 0 0 0 0
45 22 1 0 0 0 0
45 29 1 0 0 0 0
46 27 1 0 0 0 0
46 34 1 0 0 0 0
47 33 1 0 0 0 0
47 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011463
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(=O)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3
> <INCHI_KEY>
LVGXQNCCBAHXHL-UHFFFAOYSA-N
> <FORMULA>
C38H60O9
> <MOLECULAR_WEIGHT>
660.8776
> <EXACT_MASS>
660.423733518
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
75.89395610322507
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate
> <ALOGPS_LOGP>
5.46
> <JCHEM_LOGP>
4.815455254999999
> <ALOGPS_LOGS>
-5.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.194598779993377
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196153098141199
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792361336
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
177.8187
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.91e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011463
> <GENERIC_NAME>
Tsugaric acid A 21-glucosyl ester
$$$$