3a,6a,7b-Trihydroxy-5b-cholanoic acid.mol
Mrv1652305261923582D
33 36 0 0 0 0 999 V2000
-2.4539 -2.1276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4539 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 -2.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3105 -2.5401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4040 -2.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4040 -1.3026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1184 -0.8901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9030 -1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 0.1898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1580 0.9744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5746 1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5850 2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -0.0651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1184 0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3105 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3105 -0.8901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0250 -1.3026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0250 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 3.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 1.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3105 -3.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 -2.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3105 -1.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 -0.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -1.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
1 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 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
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
13 17 1 1 0 0 0
12 18 1 0 0 0 0
9 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
8 22 1 0 0 0 0
22 23 1 0 0 0 0
3 23 1 0 0 0 0
5 23 1 0 0 0 0
23 24 1 1 0 0 0
16 25 2 0 0 0 0
16 26 1 0 0 0 0
7 27 1 1 0 0 0
6 28 1 6 0 0 0
1 29 1 6 0 0 0
5 30 1 1 0 0 0
22 31 1 6 0 0 0
8 32 1 1 0 0 0
9 33 1 6 0 0 0
M END
> <DATABASE_ID>
FDB021983
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@H](O)[C@]2([H])C[C@H](O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1
> <INCHI_KEY>
DKPMWHFRUGMUKF-NTPBNISXSA-N
> <FORMULA>
C24H40O5
> <MOLECULAR_WEIGHT>
408.5714
> <EXACT_MASS>
408.28757439
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
47.09662171543261
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,5R,7R,8R,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <ALOGPS_LOGP>
2.16
> <JCHEM_LOGP>
2.716355646666667
> <ALOGPS_LOGS>
-3.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.6233491959118
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595941876165357
> <JCHEM_PKA_STRONGEST_BASIC>
-2.69104497552095
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
110.55829999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2R,5R,7R,8R,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021983
> <GENERIC_NAME>
3a,6a,7b-Trihydroxy-5b-cholanoic acid
$$$$