Mrv1652302052016242D
33 36 0 0 0 0 999 V2000
10000.340010001.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.2016 9999.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.3421 9997.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.0597 9997.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.2016 9997.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9998.9142 9998.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9999.6270 9999.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10000.3400 9998.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9997.4883 9999.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.7738 9998.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.7738 9998.1317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.4883 9997.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.627510000.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.913010000.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.9130 9999.3783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.6275 9998.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.2002 9998.9568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.2002 9998.1317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.9147 9997.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.6292 9998.1317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.342010000.2033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.3420 9999.3783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.1266 9999.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.6115 9999.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.126610000.4583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10001.126610001.2833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.842310001.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.555910001.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.271610001.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.985210001.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.271610002.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.412910001.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.842310000.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 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
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
11 4 1 1 0 0 0
20 3 1 1 0 0 0
12 18 1 0 0 0 0
18 5 1 1 0 0 0
9 17 1 0 0 0 0
17 2 1 1 0 0 0
15 17 1 0 0 0 0
15 6 1 6 0 0 0
20 16 1 0 0 0 0
16 7 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
25 33 1 6 0 0 0
26 27 1 0 0 0 0
26 32 1 6 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
25 21 1 0 0 0 0
25 24 1 0 0 0 0
16 22 1 0 0 0 0
22 8 1 6 0 0 0
13 21 1 0 0 0 0
21 1 1 1 0 0 0
M END
> <DATABASE_ID>
FDB022182
> <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])CC[C@]12C)[C@H](C)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
> <INCHI_KEY>
RUDATBOHQWOJDD-DNMBCGTGSA-N
> <FORMULA>
C24H40O4
> <MOLECULAR_WEIGHT>
392.572
> <EXACT_MASS>
392.292659768
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
46.71924296082756
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5S,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <ALOGPS_LOGP>
3.01
> <JCHEM_LOGP>
3.7133055236666674
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.296339908541825
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945733487658
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356636301705279
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
109.27379999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.97e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5S,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022182
> <GENERIC_NAME>
Isoursodeoxycholic acid
$$$$