Mrv0541 05061305382D
28 29 0 0 0 0 999 V2000
-0.2822 6.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2380 5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7077 6.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 7.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 7.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 5.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 5.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 11.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 9.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 6.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 8.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 4.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3609 11.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 12.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 12.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9858 11.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4555 10.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 6.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 6.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2662 12.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 8.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 4.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6090 13.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2339 12.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7983 11.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 7.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 9.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 10.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
10 1 1 0 0 0 0
10 6 2 0 0 0 0
11 4 1 0 0 0 0
11 9 1 0 0 0 0
12 6 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 2 1 0 0 0 0
18 3 1 0 0 0 0
18 7 1 0 0 0 0
19 5 1 0 0 0 0
19 10 1 0 0 0 0
19 18 1 0 0 0 0
20 8 1 0 0 0 0
21 11 2 0 0 0 0
22 12 2 0 0 0 0
23 14 1 0 0 0 0
24 15 1 0 0 0 0
25 16 1 0 0 0 0
26 19 1 0 0 0 0
27 9 1 0 0 0 0
27 17 1 0 0 0 0
28 13 1 0 0 0 0
28 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002963
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC(=O)CC(C)(C)C1(O)\C=C\C(=O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C19H28O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,13-17,20,23-26H,7-9H2,1-3H3/b5-4+
> <INCHI_KEY>
FUXBESIRIBMOMU-SNAWJCMRSA-N
> <FORMULA>
C19H28O9
> <MOLECULAR_WEIGHT>
400.4202
> <EXACT_MASS>
400.173332494
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
40.13315985451633
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one
> <ALOGPS_LOGP>
-0.07
> <JCHEM_LOGP>
-0.9357596206666658
> <ALOGPS_LOGS>
-1.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.00469307820839
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181248668182363
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835675548137
> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997
> <JCHEM_REFRACTIVITY>
98.04239999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002963
> <GENERIC_NAME>
Corchoionoside B
$$$$