Mrv0541 02231218292D
28 31 0 0 1 0 999 V2000
8.8602 -4.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0636 -6.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3986 -5.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2088 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8502 -8.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5739 -8.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5949 -6.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0949 -7.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4815 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7355 -7.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 -7.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4216 -8.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9066 -6.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3981 -5.3067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1453 -8.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7167 -8.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5927 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1254 -6.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3163 -7.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8878 -7.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6303 -5.8937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2921 -4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1641 -7.5107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3351 -6.3224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9931 -8.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5496 -5.0689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5649 -3.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8301 -4.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14 1 1 6 0 0 0
23 2 1 1 0 0 0
24 3 1 1 0 0 0
4 14 1 0 0 0 0
4 9 1 0 0 0 0
5 6 2 0 0 0 0
5 15 1 0 0 0 0
17 6 1 0 0 0 0
18 7 1 0 0 0 0
7 8 1 0 0 0 0
19 8 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 11 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
20 13 1 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
15 23 1 0 0 0 0
16 25 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 24 1 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
21 26 1 6 0 0 0
21 24 1 0 0 0 0
22 27 1 0 0 0 0
22 28 2 0 0 0 0
M END
> <DATABASE_ID>
FDB022003
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@H](CCC(O)=O)C1CCC2C3C=CC4=CC(=O)CC[C@]4(C)C3C[C@H](O)[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17?,18?,19?,20?,21+,23+,24-/m1/s1
> <INCHI_KEY>
DJVAMCYXFUWMLS-RVOJYKBWSA-N
> <FORMULA>
C24H34O4
> <MOLECULAR_WEIGHT>
386.5244
> <EXACT_MASS>
386.245709576
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
43.63938568500029
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(2R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]pentanoic acid
> <ALOGPS_LOGP>
3.49
> <JCHEM_LOGP>
3.5910040636666665
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.93748577624332
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6706144451678595
> <JCHEM_PKA_STRONGEST_BASIC>
-0.34612030596180665
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
110.11199999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
12a-hydroxy-3-oxocholadienate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022003
> <GENERIC_NAME>
12alpha-Hydroxy-3-oxocholadienic acid
$$$$