Mrv1533004171514582D
34 37 0 0 0 0 999 V2000
0.8986 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 -3.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 -3.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 -3.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 -4.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 -5.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 -3.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5728 -3.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4782 -2.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0085 -2.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 -2.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 -1.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 3.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5955 2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
5 14 1 0 0 0 0
14 15 1 0 0 0 0
2 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 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
24 28 1 0 0 0 0
28 29 2 0 0 0 0
21 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
2 34 1 0 0 0 0
19 34 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0255516
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(COC2OC(CO)C(O)C(O)C2O)CCCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12
> <INCHI_IDENTIFIER>
InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3
> <INCHI_KEY>
YGCYRQKJYWQXHG-UHFFFAOYSA-N
> <FORMULA>
C26H40O8
> <MOLECULAR_WEIGHT>
480.598
> <EXACT_MASS>
480.272318248
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
51.93281934370688
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{2-[5,8a-dimethyl-2-methylidene-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
1.88
> <JCHEM_LOGP>
2.197200700999999
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.013004148185722
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183367969746307
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413061712
> <JCHEM_POLAR_SURFACE_AREA>
125.68
> <JCHEM_REFRACTIVITY>
124.46679999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.04e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[5,8a-dimethyl-2-methylidene-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-1H-naphthalen-1-yl]ethyl}-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$