NP-MRD: Showing NP-Card for Apocholic acid (NP0002882)

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Record Information

Version

2.0

Created at

2020-11-23 19:42:44 UTC

Updated at

2021-08-12 19:52:25 UTC

NP-MRD ID

NP0002882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Apocholic acid

Provided By

BMRB

Description

Apocholic acid is also known as apocholate. Based on a literature review very few articles have been published on Apocholic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

 66 69  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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M  END

NP0002882
     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
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M  END


     RDKit          2D

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    1.3392   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    2.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    0.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -1.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137   -0.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -1.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -2.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -4.6538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    2.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    5.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    3.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    4.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    5.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    3.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    3.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    2.4131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519    1.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    0.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202    1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4391   -2.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2640   -1.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -3.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   -3.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -2.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -3.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -2.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -0.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -1.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -2.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -2.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -2.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  8  1  0
 27 11  1  6
 23 12  1  0
 21 15  1  0
  1 29  1  1
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  1
  3 34  1  0
  4 35  1  6
  4 36  1  0
  7 37  1  0
  8 38  1  1
  9 39  1  1
  9 40  1  0
 10 41  1  6
 10 42  1  0
 13 43  1  1
 13 44  1  0
 14 45  1  1
 14 46  1  0
 15 47  1  6
 16 48  1  1
 16 49  1  0
 17 50  1  6
 18 51  1  0
 19 52  1  6
 19 53  1  0
 20 54  1  1
 20 55  1  0
 22 56  1  1
 22 57  1  0
 22 58  1  0
 23 59  1  1
 24 60  1  6
 24 61  1  0
 25 62  1  6
 26 63  1  0
 28 64  1  6
 28 65  1  0
 28 66  1  0
M  END
> <DATABASE_ID>
NP0002882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC(O)=O)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/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/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1

> <INCHI_KEY>
XWJTYEGVQBFZHI-IMPNNSMHSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.564

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.93075433203218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1R,2S,5R,7R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]pentanoic acid

> <JCHEM_LOGP>
3.342021947666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.29637691934867

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.614775260667797

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4017384064229027

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.78019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1R,2S,5R,7R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002882
     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
    4.1470    0.0040    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -0.8783    0.6564 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9352   -1.0519   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.1883   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    0.9722   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    0.5105   -2.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    2.2955   -1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.6336   -0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3340   -1.7074   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -2.2778   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -0.9685   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -0.3779   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -1.0614   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.6875   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -0.5354   -0.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4774   -0.7459    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    0.3796    0.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5777   -0.0226   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.6582    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.8963   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    0.8036    0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4142    0.9044    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.9417   -0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1713    1.6263    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    0.8240    1.0872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8822    1.7088    1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.5047    0.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0485   -1.5149    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.0009    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.0045    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -0.5045    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -1.9052    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.6221    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -1.7296   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -0.1407   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    0.8775   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    2.7777   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.3394   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -2.5597   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -1.3319   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -3.0061   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -2.7037   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.7104   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -2.1435   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    0.2162   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -1.4865   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.3476    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -1.1038    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -1.6715    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    0.5309    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4044    0.3017    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    1.8167   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    2.4915    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    2.2143   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    2.7989    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.8981    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    0.0518    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    0.9205    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    1.5137   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    2.4993    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    2.1446   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.7040    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    2.3768    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -1.9007    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -2.3564    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -0.9918    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27  8  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  0
 16 49  1  0
 17 50  1  1
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  1
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       1.362  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   0.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.344   5.198   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.690  -0.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.322   1.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.298   2.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.215  -0.202   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.160  -1.418   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.795   1.225   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    9   14                                                       
CONECT    5    6   15                                                       
CONECT    6    5   17                                                       
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9    4   22                                                       
CONECT   10   11   16                                                       
CONECT   11   10   23                                                       
CONECT   12   15   16                                                       
CONECT   13   20   21                                                       
CONECT   14    1    4   18                                                  
CONECT   15    5   12   23                                                  
CONECT   16   10   12   25                                                  
CONECT   17    6   19   20                                                  
CONECT   18    7   14   24                                                  
CONECT   19    8   17   24                                                  
CONECT   20   13   17   23                                                  
CONECT   21   13   24   26                                                  
CONECT   22    9   27   28                                                  
CONECT   23    2   11   15   20                                             
CONECT   24    3   18   19   21                                             
CONECT   25   16                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    NP0002882
HETATM    1  C1  UNL     1       4.147   0.004   1.787  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.723  -0.878   0.656  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.935  -1.052  -0.228  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.524   0.188  -0.796  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.678   0.972  -1.704  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.212   0.511  -2.787  1.00  0.00           O  
HETATM    7  O2  UNL     1       4.374   2.295  -1.356  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.518  -0.634  -0.087  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.334  -1.707  -1.142  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.933  -2.278  -0.848  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.276  -0.969  -0.446  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.820  -0.378  -0.855  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.641  -1.061  -1.913  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.092  -0.687  -1.506  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.156  -0.535  -0.018  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.477  -0.746   0.605  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.432   0.380   0.598  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.578  -0.023  -0.132  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.954   1.658   0.025  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.510   1.896  -0.022  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.589   0.804   0.408  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.414   0.904   1.891  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.297   0.942  -0.340  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.171   1.626   0.283  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.802   0.824   1.087  1.00  0.00           C  
HETATM   26  O4  UNL     1       1.882   1.709   1.293  1.00  0.00           O  
HETATM   27  C23 UNL     1       1.205  -0.505   0.621  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.048  -1.515   1.748  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.481   1.001   1.550  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.471  -0.005   2.662  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.076  -0.504   2.211  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.626  -1.905   1.158  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.747  -1.622   0.343  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.744  -1.730  -1.092  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.408  -0.141  -1.433  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.938   0.877  -0.028  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.895   2.778  -0.640  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.596   0.339  -0.664  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.043  -2.560  -1.040  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.282  -1.332  -2.160  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.961  -3.006  -0.047  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.479  -2.704  -1.736  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.415  -0.710  -2.931  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.596  -2.143  -1.886  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.321   0.216  -2.072  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.791  -1.486  -1.819  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.473  -1.348   0.387  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.297  -1.104   1.666  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.917  -1.671   0.122  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.835   0.531   1.644  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.404   0.302   0.270  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.396   1.817  -1.006  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.437   2.491   0.621  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.189   2.214  -1.060  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.215   2.799   0.598  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.981   1.898   2.121  1.00  0.00           H  
HETATM   57  H29 UNL     1      -1.892   0.052   2.341  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.421   0.921   2.380  1.00  0.00           H  
HETATM   59  H31 UNL     1      -1.523   1.514  -1.312  1.00  0.00           H  
HETATM   60  H32 UNL     1      -0.456   2.499   0.937  1.00  0.00           H  
HETATM   61  H33 UNL     1       0.467   2.145  -0.510  1.00  0.00           H  
HETATM   62  H34 UNL     1       0.399   0.704   2.153  1.00  0.00           H  
HETATM   63  H35 UNL     1       1.657   2.377   1.992  1.00  0.00           H  
HETATM   64  H36 UNL     1       0.013  -1.901   1.696  1.00  0.00           H  
HETATM   65  H37 UNL     1       1.728  -2.356   1.690  1.00  0.00           H  
HETATM   66  H38 UNL     1       1.088  -0.992   2.750  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    8   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    6    7
CONECT    7   37
CONECT    8    9   27   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   12   27
CONECT   12   13   23
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   21   47
CONECT   16   17   48   49
CONECT   17   18   19   50
CONECT   18   51
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   23
CONECT   22   56   57   58
CONECT   23   24   59
CONECT   24   25   60   61
CONECT   25   26   27   62
CONECT   26   63
CONECT   27   28
CONECT   28   64   65   66
END

NP0002882
     RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
    4.1470    0.0040    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -0.8783    0.6564 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9352   -1.0519   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.1883   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    0.9722   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    0.5105   -2.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    2.2955   -1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.6336   -0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3340   -1.7074   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -2.2778   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -0.9685   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -0.3779   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -1.0614   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.6875   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -0.5354   -0.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4774   -0.7459    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    0.3796    0.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5777   -0.0226   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.6582    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.8963   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    0.8036    0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4142    0.9044    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.9417   -0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1713    1.6263    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    0.8240    1.0872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8822    1.7088    1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.5047    0.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0485   -1.5149    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.0009    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.0045    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -0.5045    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -1.9052    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.6221    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -1.7296   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -0.1407   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    0.8775   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    2.7777   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.3394   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -2.5597   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -1.3319   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -3.0061   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -2.7037   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.7104   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -2.1435   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    0.2162   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -1.4865   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.3476    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -1.1038    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170   -1.6715    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    0.5309    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4044    0.3017    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    1.8167   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    2.4915    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    2.2143   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    2.7989    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.8981    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    0.0518    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    0.9205    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    1.5137   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    2.4993    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    2.1446   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.7040    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    2.3768    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -1.9007    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -2.3564    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -0.9918    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27  8  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  0
 16 49  1  0
 17 50  1  1
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  1
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

View in JSmol

Synonyms

Value	Source
3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-Oic acid	Kegg
3a,12a-Dihydroxy-5b-chol-8(14)-en-24-Oate	Generator
3a,12a-Dihydroxy-5b-chol-8(14)-en-24-Oic acid	Generator
3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-Oate	Generator
3Α,12α-dihydroxy-5β-chol-8(14)-en-24-Oate	Generator
3Α,12α-dihydroxy-5β-chol-8(14)-en-24-Oic acid	Generator
Apocholate	Generator

Chemical Formula

C₂₄H₃₈O₄

Average Mass

390.5640 Da

Monoisotopic Mass

390.27701 Da

IUPAC Name

(4R)-4-[(1R,2S,5R,7R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]pentanoic acid

Traditional Name

(4R)-4-[(1R,2S,5R,7R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]pentanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(O)=O)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

InChI Identifier

InChI=1S/C24H38O4/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/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1

InChI Key

XWJTYEGVQBFZHI-IMPNNSMHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.34	ChemAxon
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.78 m³·mol⁻¹	ChemAxon
Polarizability	45.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

91993

KEGG Compound ID

C15375

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Apocholic acid

METLIN ID

Not Available

PubChem Compound

101818

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Apocholic acid (NP0002882)

MOL for NP0002882 (Apocholic acid)

3D MOL for NP0002882 (Apocholic acid)

3D SDF for NP0002882 (Apocholic acid)

3D-SDF for NP0002882 (Apocholic acid)

PDB for NP0002882 (Apocholic acid)

3D PDB for NP0002882 (Apocholic acid)

SMILES for NP0002882 (Apocholic acid)

INCHI for NP0002882 (Apocholic acid)

Structure for NP0002882 (Apocholic acid)

3D Structure for NP0002882 (Apocholic acid)