Mrv0541 02241200512D
34 38 0 0 0 0 999 V2000
16.3031 -6.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6090 -3.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7892 -3.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8741 -6.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3095 -5.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8837 -4.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4516 -5.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4420 -7.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7324 -6.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5727 -5.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0378 -5.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3234 -5.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7524 -5.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5660 -6.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7524 -4.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0512 -6.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3103 -6.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8080 -5.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0378 -3.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3234 -4.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7943 -6.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5330 -5.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5790 -4.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0260 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0191 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5330 -4.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0145 -4.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7524 -3.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5902 -6.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5933 -5.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8805 -5.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1613 -6.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1645 -5.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4453 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 29 1 0 0 0 0
2 20 2 0 0 0 0
3 26 2 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 30 1 0 0 0 0
6 31 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
9 34 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 33 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB027490
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CC(=O)C3C(CCC4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)
> <INCHI_KEY>
QTXWOOLAHRQMGZ-UHFFFAOYSA-N
> <FORMULA>
C25H36O9
> <MOLECULAR_WEIGHT>
480.5479
> <EXACT_MASS>
480.23593275
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
50.69202123005432
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-({2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.55
> <JCHEM_LOGP>
1.3934728856666678
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.227618237606746
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672441884156595
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499226550178
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
116.75689999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.53e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-({2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027490
> <GENERIC_NAME>
11-Oxo-androsterone glucuronide
$$$$