Mrv0541 02241211542D
36 41 0 0 0 0 999 V2000
1.5178 1.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 2.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9586 0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2520 0.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 0.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 -0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1618 -0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1086 -1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 -1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 -2.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 -2.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2506 -2.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 -2.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6804 -2.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6804 -1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 -1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2506 -1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 -1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1086 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0219 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 2.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6515 2.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2506 -0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6804 0.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 -0.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0219 -2.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 1.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4738 0.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2506 -3.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9147 3.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 2 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 31 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 29 2 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 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
25 36 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB003422
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(CO)CC(OC1=O)C(C)(O)C1(O)CCC2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-15-16(14-29)12-20(35-22(15)31)25(4,32)28(34)11-10-26(33)18-13-21-27(36-21)8-5-6-19(30)24(27,3)17(18)7-9-23(26,28)2/h5-6,17-18,20-21,29,32-34H,7-14H2,1-4H3
> <INCHI_KEY>
SGTFNLMVIRZWTA-UHFFFAOYSA-N
> <FORMULA>
C28H38O8
> <MOLECULAR_WEIGHT>
502.5965
> <EXACT_MASS>
502.256668192
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
53.53837676732462
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
1.412839616333332
> <ALOGPS_LOGS>
-3.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.75983697402318
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.710153103904425
> <JCHEM_PKA_STRONGEST_BASIC>
-2.765308510922389
> <JCHEM_POLAR_SURFACE_AREA>
136.82000000000002
> <JCHEM_REFRACTIVITY>
130.1865
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003422
> <GENERIC_NAME>
28-Hydroxywithanolide E
$$$$