Mrv0541 02241223362D
45 50 0 0 0 0 999 V2000
-2.1484 -1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 -1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 -2.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0418 2.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3770 2.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2977 2.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4237 0.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4237 -0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0865 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7932 -0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7035 -0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1475 -1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -1.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 -1.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 -0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7932 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 -0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 -1.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 -0.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5127 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8358 0.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6622 0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1531 0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8327 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 -1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 0.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 2.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6969 2.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5076 1.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 14 1 0 0 0 0
1 28 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 21 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
10 25 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
12 31 1 0 0 0 0
12 33 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 18 1 0 0 0 0
18 28 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 30 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
30 32 1 0 0 0 0
31 32 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
34 45 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 40 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
39 44 1 0 0 0 0
40 41 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005061
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(CCC2C3(C)C=CC(=O)OC(C)(C)C3CC(=O)C2(C)C11OC1C(O)=O)C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40)
> <INCHI_KEY>
MXZVBPOYCKIXHN-UHFFFAOYSA-N
> <FORMULA>
C32H42O13
> <MOLECULAR_WEIGHT>
634.6681
> <EXACT_MASS>
634.26254143
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
63.56916935451009
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-5,5a,6,7,7a,9,10,11,11a,11b-decahydro-3H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
1.447012384999997
> <ALOGPS_LOGS>
-3.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.21004926997149
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.037665576137446
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083688337913
> <JCHEM_POLAR_SURFACE_AREA>
205.71999999999997
> <JCHEM_REFRACTIVITY>
152.0919
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-6,10,11,11a-tetrahydro-5aH-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005061
> <GENERIC_NAME>
Obacunone 17-O-beta-D-glucoside
$$$$