Mrv0541 05061305002D
27 27 0 0 0 0 999 V2000
-3.6956 0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 3.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0884 2.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 -2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2745 0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5208 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 3.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 -1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 -1.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 -0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 1.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 1.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
12 7 2 0 0 0 0
13 3 1 0 0 0 0
13 4 1 0 0 0 0
13 9 2 0 0 0 0
14 5 1 0 0 0 0
14 6 1 0 0 0 0
14 11 1 0 0 0 0
15 11 1 0 0 0 0
16 8 1 0 0 0 0
17 15 1 0 0 0 0
18 17 1 0 0 0 0
19 17 2 0 0 0 0
20 10 1 0 0 0 0
20 18 1 0 0 0 0
21 16 1 0 0 0 0
21 19 1 0 0 0 0
21 20 1 0 0 0 0
22 15 2 0 0 0 0
23 16 2 0 0 0 0
24 18 2 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
27 21 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM024130
> <DATABASE_NAME>
chemdb
> <SMILES>
CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC=C(C)C)C(O)(CC=C(C)C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,25-27H,8,10-11H2,1-6H3
> <INCHI_KEY>
SAIULYGEZGWEDU-UHFFFAOYSA-N
> <FORMULA>
C21H30O6
> <MOLECULAR_WEIGHT>
378.4593
> <EXACT_MASS>
378.204238692
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
40.90720001442799
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,4,5-trihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
> <ALOGPS_LOGP>
1.64
> <JCHEM_LOGP>
3.1622663400000004
> <ALOGPS_LOGS>
-3.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.027280244240734
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.132779947859345
> <JCHEM_PKA_STRONGEST_BASIC>
-4.312245370314629
> <JCHEM_POLAR_SURFACE_AREA>
111.9
> <JCHEM_REFRACTIVITY>
105.47449999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.77e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <NAME>
Humulinone
> <CAS>
981-03-3
$$$$