Mrv0541 05061311192D
35 40 0 0 0 0 999 V2000
-1.8375 -1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 -1.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 -0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1515 0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 0.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4427 0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2774 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0215 3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5195 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4924 1.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1924 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 -0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5689 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2663 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 -1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2887 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1489 -2.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 -1.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 -2.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 3.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 2.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4314 1.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 19 1 0 0 0 0
1 31 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 6 1 0 0 0 0
4 25 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 17 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 31 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
33 34 2 0 0 0 0
34 35 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019318
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O
> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3
> <INCHI_KEY>
PTBIPWZVPOYGSK-UHFFFAOYSA-N
> <FORMULA>
C30H44O5
> <MOLECULAR_WEIGHT>
484.6674
> <EXACT_MASS>
484.318874518
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
55.34147845899999
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione
> <ALOGPS_LOGP>
4.11
> <JCHEM_LOGP>
4.461595789000002
> <ALOGPS_LOGS>
-5.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.489419090285157
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.43520207325598
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351261552587982
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
133.66589999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.82e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019318
> <GENERIC_NAME>
21-Hydroxyisoglabrolide
$$$$