Mrv0541 02231219212D
32 35 0 0 1 0 999 V2000
6.8811 -6.9286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8811 -7.7536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1665 -6.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1665 -8.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 -6.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 -7.7536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3101 -6.9286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3101 -7.7536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5955 -6.5161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5955 -8.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0246 -5.6911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0246 -6.5161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3101 -5.2786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5956 -5.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8092 -5.4362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2942 -6.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8093 -6.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7376 -8.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9212 -8.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3200 -4.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8797 -8.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8797 -6.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8374 -7.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2848 -7.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0962 -5.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0052 -5.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9140 -4.7682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6412 -4.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3124 -5.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8789 -4.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4806 -4.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4874 -5.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
10 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 1 1 0 0 0 0
13 11 1 0 0 0 0
7 12 1 0 0 0 0
14 13 1 0 0 0 0
9 7 1 0 0 0 0
9 14 1 0 0 0 0
15 11 1 0 0 0 0
12 11 1 0 0 0 0
16 15 1 0 0 0 0
17 12 1 0 0 0 0
17 16 1 0 0 0 0
6 18 1 6 0 0 0
8 19 1 6 0 0 0
13 20 1 6 0 0 0
2 21 1 1 0 0 0
1 22 1 1 0 0 0
7 23 1 1 0 0 0
12 24 1 6 0 0 0
9 25 1 6 0 0 0
11 26 1 1 0 0 0
15 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
27 31 1 6 0 0 0
15 32 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022836
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H36O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12-,13+,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1
> <INCHI_KEY>
BBSJMECOWBMUCF-XPCRKILGSA-N
> <FORMULA>
C22H36O5
> <MOLECULAR_WEIGHT>
380.5182
> <EXACT_MASS>
380.256274262
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
42.74746665010955
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2-[(1S,2S,5R,7S,9R,10R,11S,14R,15S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]propanoic acid
> <ALOGPS_LOGP>
1.71
> <JCHEM_LOGP>
1.8493243086666666
> <ALOGPS_LOGS>
-2.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.2963399055959
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.512628757527443
> <JCHEM_PKA_STRONGEST_BASIC>
-0.14473213767375726
> <JCHEM_POLAR_SURFACE_AREA>
97.99
> <JCHEM_REFRACTIVITY>
101.61319999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.97e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
bisnorcholic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022836
> <GENERIC_NAME>
Bisnorcholic acid
$$$$