Mrv0541 02231218272D
29 32 0 0 1 0 999 V2000
13.8286 -7.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8080 -8.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1192 -7.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4785 -6.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2046 -10.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4822 -10.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2203 -8.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7224 -9.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7487 -6.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3633 -9.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0857 -9.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5303 -8.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0185 -7.4448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2206 -9.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7484 -8.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9430 -9.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7759 -10.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5143 -9.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3473 -10.4566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2526 -8.0376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2086 -5.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0536 -10.8829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7920 -9.6595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9590 -8.4639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6249 -10.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2687 -7.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4788 -4.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3985 -5.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0375 -11.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 1 1 6 0 0 0
23 2 1 1 0 0 0
24 3 1 1 0 0 0
4 13 1 0 0 0 0
4 9 1 0 0 0 0
14 5 1 0 0 0 0
5 6 1 0 0 0 0
17 6 1 0 0 0 0
15 7 1 0 0 0 0
7 8 1 0 0 0 0
16 8 1 0 0 0 0
9 21 1 0 0 0 0
10 19 1 0 0 0 0
10 11 1 0 0 0 0
11 23 1 0 0 0 0
18 12 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 24 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 6 0 0 0
20 26 1 6 0 0 0
20 24 1 0 0 0 0
21 27 1 0 0 0 0
21 28 2 0 0 0 0
22 29 1 1 0 0 0
M END
> <DATABASE_ID>
FDB021955
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H](CCC(O)=O)C1CCC2C3CCC4[C@@H](O)[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15?,16?,17?,18?,19+,20-,22+,23-,24+/m0/s1
> <INCHI_KEY>
FRYVQXCDSBCDAU-IQXKVUNVSA-N
> <FORMULA>
C24H40O5
> <MOLECULAR_WEIGHT>
408.5714
> <EXACT_MASS>
408.28757439
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
47.35659603873254
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4S)-4-[(2R,5R,6R,15R,16S)-5,6,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
> <ALOGPS_LOGP>
2.32
> <JCHEM_LOGP>
2.794309376666666
> <ALOGPS_LOGS>
-3.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.754921076716371
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656368753415
> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963111188992342
> <JCHEM_POLAR_SURFACE_AREA>
97.99
> <JCHEM_REFRACTIVITY>
110.48129999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2R,5R,6R,15R,16S)-5,6,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021955
> <GENERIC_NAME>
3a,4b,12a-Trihydroxy-5b-cholanoic acid
$$$$