Mrv0541 02231218272D
29 32 0 0 1 0 999 V2000
10.2415 -5.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7576 -7.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9641 -6.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6305 -5.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6487 -9.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3293 -9.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1802 -7.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7482 -8.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8242 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2240 -9.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4163 -8.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4580 -7.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8391 -6.0519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9046 -9.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4799 -9.5001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2657 -8.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6453 -6.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9463 -7.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5215 -8.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0969 -8.2113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1386 -6.8123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6155 -4.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8410 -8.5675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8827 -7.1685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7993 -9.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7550 -7.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 -5.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -3.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2132 -5.3523 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
5 6 1 0 0 0 0
14 5 1 0 0 0 0
16 6 1 0 0 0 0
7 17 1 0 0 0 0
7 8 1 0 0 0 0
18 8 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
19 12 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
14 23 1 0 0 0 0
15 25 1 6 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 24 1 0 0 0 0
18 24 1 0 0 0 0
19 23 1 0 0 0 0
20 26 1 1 0 0 0
20 23 1 0 0 0 0
21 27 1 6 0 0 0
21 24 1 0 0 0 0
22 28 1 0 0 0 0
22 29 2 0 0 0 0
M END
> <DATABASE_ID>
FDB021952
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H](CCC(O)=O)C1CCC2C3CCC4C[C@H](O)C[C@@H](O)[C@]4(C)C3C[C@H](O)[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14?,15+,16?,17?,18?,19?,20-,21+,23+,24-/m1/s1
> <INCHI_KEY>
DAKYVYUAVGJDRK-LFMRMFNLSA-N
> <FORMULA>
C24H40O5
> <MOLECULAR_WEIGHT>
408.5714
> <EXACT_MASS>
408.28757439
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
47.462095092612465
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(2S,3R,5S,15R,16S)-3,5,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
> <ALOGPS_LOGP>
2.46
> <JCHEM_LOGP>
2.4876541806666665
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.504114691409988
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656368792817
> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963359038911446
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
110.66869999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.35e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S,3R,5S,15R,16S)-3,5,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021952
> <GENERIC_NAME>
1beta,3alpha,12alpha-Trihydroxy-5beta-cholanoic acid
$$$$