Mrv0541 02241209382D
27 28 0 0 0 0 999 V2000
-1.3545 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0694 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7844 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0694 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3545 1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 0.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0743 3.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 2.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5030 3.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 1.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0743 1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6407 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6407 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 -0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 -1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3273 -0.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 -3.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -2.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7844 -1.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1396 0.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002216
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3
> <INCHI_KEY>
XTODSGVDHGMKSN-UHFFFAOYSA-N
> <FORMULA>
C19H30O8
> <MOLECULAR_WEIGHT>
386.4367
> <EXACT_MASS>
386.194067936
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
39.84114590888751
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(4-hydroxy-2,2,6-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene)but-3-en-2-one
> <ALOGPS_LOGP>
-0.16
> <JCHEM_LOGP>
-0.9940451896666669
> <ALOGPS_LOGS>
-2.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.195132153318415
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20907546382741
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7434327435434636
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
96.29709999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.53e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(4-hydroxy-2,2,6-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene)but-3-en-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002216
> <GENERIC_NAME>
Citroside A
$$$$