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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-30 19:05:33 UTC

Update Date

2022-11-15 17:47:02 UTC

HMDB ID

HMDB0242407

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chenodeoxycholyl-L-dopa

Description

Chenodeoxycholyl-L-dopa belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. Based on a literature review very few articles have been published on Chenodeoxycholyl-L-dopa.

Structure

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


  Mrv1652308302121152D          

 41 45  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -4.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 10 12  1  0  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
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END

HMDB0242407
     RDKit          3D
Chenodeoxycholyl-L-dopa
 90 94  0  0  0  0  0  0  0  0999 V2000
    1.7821   -0.0010    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.0329    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -0.4175   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.3823   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    1.0546   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.9329   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    0.9457   -1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    1.8945   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495    1.0450    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    0.1682    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -0.9647   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9265   -1.7707   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -1.4087   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -2.2030   -0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -0.2344    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475    0.0579    0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2836    0.5212    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    2.4313   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    1.9799   -0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    3.3198   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.4973    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7953   -1.9207   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -0.7333   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749   -0.8001   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1090    0.2045    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4668   -0.2988   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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  8 18  1  0
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M  END


  Mrv1652308302121152D          

 41 45  0  0  0  0            999 V2000
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -4.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 10 12  1  0  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242407

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)

> <INCHI_KEY>
GBDRWAMVZYSZPP-UHFFFAOYSA-N

> <FORMULA>
C33H49NO7

> <MOLECULAR_WEIGHT>
571.755

> <EXACT_MASS>
571.350902922

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.2807539331701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.225982250666666

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.287044130396918

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5156154176906513

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4730959119149206

> <JCHEM_POLAR_SURFACE_AREA>
147.32000000000002

> <JCHEM_REFRACTIVITY>
155.15199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242407
     RDKit          3D
Chenodeoxycholyl-L-dopa
 90 94  0  0  0  0  0  0  0  0999 V2000
    1.7821   -0.0010    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.0329    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -0.4175   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.3823   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    1.0546   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.9329   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    0.9457   -1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    1.8945   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495    1.0450    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    0.1682    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -0.9647   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9265   -1.7707   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -1.4087   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -2.2030   -0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -0.2344    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475    0.0579    0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2836    0.5212    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    2.4313   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    1.9799   -0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    3.3198   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.4973    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.9138    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -1.8217    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -0.6601    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.8009    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.9396    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -3.1406    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953   -1.9207   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -0.7333   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749   -0.8001   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3244   -0.2840   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2972   -1.3182   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090    0.2045    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7383    0.4970    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    0.5006   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    1.7692   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.5376    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    1.5725   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    1.1366   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    0.3169    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    1.2021    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -0.8499    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.2455    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    0.8826    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    1.1950   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -0.5308   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.4863   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    1.1435   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.2988   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    0.3583   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    2.6772    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2095    1.6779    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    0.3738    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -1.3301   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778   -2.6811   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0819   -3.0476   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956    0.8793    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    1.4252    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.8433   -3.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -0.5492   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -2.4489    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -2.5648   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.5701    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.7536    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -0.2727    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -0.9827   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091   -1.9582    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -3.9067    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074   -1.9153    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -2.8019   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -0.8669   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2924   -1.8865   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342   -0.2769   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8302    0.5035   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2002   -0.9861   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7215    1.1478    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5547   -0.4984    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -0.2106    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6489    1.5080    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0230    2.0604   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575    1.6662   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    2.6310   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    0.8320    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    1.7571   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    2.5760    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    2.0386   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    0.5691   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.8300    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    1.9935    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    0.6792    2.8003 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 17 10  1  0
 40 21  1  0
 40 24  1  0
 37 25  1  0
 35 29  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 16 57  1  0
 17 58  1  0
 20 59  1  0
 21 60  1  0
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 22 62  1  0
 23 63  1  0
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 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
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 30 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  O   UNK     0      17.321  -6.100   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.988  -5.330   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.654  -6.100   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.654  -3.020   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.320  -5.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.487  -6.597   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.655  -3.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.989  -3.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.322  -3.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.322  -5.330   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.656  -6.100   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.989  -6.100   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.989  -7.640   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.655  -5.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   12   15   32                                             
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0242407
HETATM    1  C1  UNL     1       1.782  -0.001   1.324  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.008   0.033   0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.850  -0.418  -1.098  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.960   0.382  -1.625  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.981   1.055  -0.910  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.641   1.933  -0.008  1.00  0.00           O  
HETATM    7  N1  UNL     1       5.412   0.946  -1.014  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.189   1.894  -0.100  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.850   1.045   0.945  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.963   0.168   0.508  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.847  -0.965  -0.223  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.926  -1.771  -0.578  1.00  0.00           C  
HETATM   13  C11 UNL     1      10.215  -1.409  -0.157  1.00  0.00           C  
HETATM   14  O2  UNL     1      11.261  -2.203  -0.522  1.00  0.00           O  
HETATM   15  C12 UNL     1      10.364  -0.234   0.615  1.00  0.00           C  
HETATM   16  O3  UNL     1      11.648   0.058   1.000  1.00  0.00           O  
HETATM   17  C13 UNL     1       9.284   0.521   0.930  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.204   2.431  -1.081  1.00  0.00           C  
HETATM   19  O4  UNL     1       8.408   1.980  -0.940  1.00  0.00           O  
HETATM   20  O5  UNL     1       6.934   3.320  -2.103  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.373  -0.497   0.076  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.564  -1.914   0.477  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.587  -1.822   1.612  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.451  -0.660   1.310  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.596  -0.801   0.408  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.522  -1.940   0.759  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.893  -3.141   0.437  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.795  -1.921  -0.039  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.850  -0.733  -0.998  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.175  -0.800  -1.686  1.00  0.00           C  
HETATM   31  C24 UNL     1      -8.324  -0.284  -0.927  1.00  0.00           C  
HETATM   32  O7  UNL     1      -9.297  -1.318  -0.873  1.00  0.00           O  
HETATM   33  C25 UNL     1      -8.109   0.205   0.438  1.00  0.00           C  
HETATM   34  C26 UNL     1      -6.738   0.497   0.883  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.689   0.501  -0.187  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.925   1.769  -0.986  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.341   0.538   0.421  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.440   1.573  -0.226  1.00  0.00           C  
HETATM   39  C31 UNL     1      -2.044   1.137  -0.428  1.00  0.00           C  
HETATM   40  C32 UNL     1      -1.436   0.317   0.705  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.041   1.202   1.852  1.00  0.00           C  
HETATM   42  H1  UNL     1       2.581  -0.850   1.214  1.00  0.00           H  
HETATM   43  H2  UNL     1       1.149  -0.245   2.249  1.00  0.00           H  
HETATM   44  H3  UNL     1       2.301   0.883   1.584  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.918   1.195  -0.139  1.00  0.00           H  
HETATM   46  H5  UNL     1       1.115  -0.531  -1.998  1.00  0.00           H  
HETATM   47  H6  UNL     1       2.192  -1.486  -0.924  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.483   1.144  -2.399  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.467  -0.299  -2.405  1.00  0.00           H  
HETATM   50  H9  UNL     1       5.907   0.358  -1.609  1.00  0.00           H  
HETATM   51  H10 UNL     1       5.549   2.677   0.256  1.00  0.00           H  
HETATM   52  H11 UNL     1       7.210   1.678   1.775  1.00  0.00           H  
HETATM   53  H12 UNL     1       6.061   0.374   1.434  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.869  -1.330  -0.578  1.00  0.00           H  
HETATM   55  H14 UNL     1       8.778  -2.681  -1.169  1.00  0.00           H  
HETATM   56  H15 UNL     1      11.082  -3.048  -1.065  1.00  0.00           H  
HETATM   57  H16 UNL     1      11.896   0.879   1.546  1.00  0.00           H  
HETATM   58  H17 UNL     1       9.395   1.425   1.553  1.00  0.00           H  
HETATM   59  H18 UNL     1       6.734   2.843  -3.046  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.611  -0.549  -1.079  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.304  -2.449   0.860  1.00  0.00           H  
HETATM   62  H21 UNL     1      -0.965  -2.565  -0.338  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.986  -1.570   2.532  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.088  -2.754   1.844  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.866  -0.273   2.294  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.263  -0.983  -0.637  1.00  0.00           H  
HETATM   67  H26 UNL     1      -4.709  -1.958   1.843  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.210  -3.907   0.978  1.00  0.00           H  
HETATM   69  H28 UNL     1      -6.707  -1.915   0.613  1.00  0.00           H  
HETATM   70  H29 UNL     1      -5.940  -2.802  -0.692  1.00  0.00           H  
HETATM   71  H30 UNL     1      -5.031  -0.867  -1.716  1.00  0.00           H  
HETATM   72  H31 UNL     1      -7.292  -1.886  -1.989  1.00  0.00           H  
HETATM   73  H32 UNL     1      -7.034  -0.277  -2.682  1.00  0.00           H  
HETATM   74  H33 UNL     1      -8.830   0.504  -1.566  1.00  0.00           H  
HETATM   75  H34 UNL     1     -10.200  -0.986  -0.973  1.00  0.00           H  
HETATM   76  H35 UNL     1      -8.721   1.148   0.586  1.00  0.00           H  
HETATM   77  H36 UNL     1      -8.555  -0.498   1.208  1.00  0.00           H  
HETATM   78  H37 UNL     1      -6.356  -0.211   1.676  1.00  0.00           H  
HETATM   79  H38 UNL     1      -6.649   1.508   1.387  1.00  0.00           H  
HETATM   80  H39 UNL     1      -7.023   2.060  -0.996  1.00  0.00           H  
HETATM   81  H40 UNL     1      -5.658   1.666  -2.060  1.00  0.00           H  
HETATM   82  H41 UNL     1      -5.450   2.631  -0.477  1.00  0.00           H  
HETATM   83  H42 UNL     1      -4.434   0.832   1.479  1.00  0.00           H  
HETATM   84  H43 UNL     1      -3.840   1.757  -1.266  1.00  0.00           H  
HETATM   85  H44 UNL     1      -3.557   2.576   0.285  1.00  0.00           H  
HETATM   86  H45 UNL     1      -1.377   2.039  -0.526  1.00  0.00           H  
HETATM   87  H46 UNL     1      -1.950   0.569  -1.382  1.00  0.00           H  
HETATM   88  H47 UNL     1      -1.997   1.830   2.043  1.00  0.00           H  
HETATM   89  H48 UNL     1      -0.306   1.993   1.624  1.00  0.00           H  
HETATM   90  H49 UNL     1      -0.916   0.679   2.800  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   21   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6    6    7
CONECT    7    8   50
CONECT    8    9   18   51
CONECT    9   10   52   53
CONECT   10   11   11   17
CONECT   11   12   54
CONECT   12   13   13   55
CONECT   13   14   15
CONECT   14   56
CONECT   15   16   17   17
CONECT   16   57
CONECT   17   58
CONECT   18   19   19   20
CONECT   20   59
CONECT   21   22   40   60
CONECT   22   23   61   62
CONECT   23   24   63   64
CONECT   24   25   40   65
CONECT   25   26   37   66
CONECT   26   27   28   67
CONECT   27   68
CONECT   28   29   69   70
CONECT   29   30   35   71
CONECT   30   31   72   73
CONECT   31   32   33   74
CONECT   32   75
CONECT   33   34   76   77
CONECT   34   35   78   79
CONECT   35   36   37
CONECT   36   80   81   82
CONECT   37   38   83
CONECT   38   39   84   85
CONECT   39   40   86   87
CONECT   40   41
CONECT   41   88   89   90
END

HMDB0242407
     RDKit          3D
Chenodeoxycholyl-L-dopa
 90 94  0  0  0  0  0  0  0  0999 V2000
    1.7821   -0.0010    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.0329    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -0.4175   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.3823   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    1.0546   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.9329   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    0.9457   -1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    1.8945   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495    1.0450    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    0.1682    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -0.9647   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9265   -1.7707   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -1.4087   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -2.2030   -0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -0.2344    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475    0.0579    0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2836    0.5212    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    2.4313   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    1.9799   -0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    3.3198   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.4973    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.9138    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -1.8217    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -0.6601    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.8009    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.9396    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -3.1406    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953   -1.9207   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -0.7333   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749   -0.8001   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3244   -0.2840   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2972   -1.3182   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090    0.2045    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7383    0.4970    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    0.5006   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    1.7692   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.5376    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    1.5725   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    1.1366   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    0.3169    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    1.2021    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -0.8499    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.2455    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    0.8826    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    1.1950   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -0.5308   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.4863   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    1.1435   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.2988   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    0.3583   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    2.6772    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2095    1.6779    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    0.3738    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -1.3301   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778   -2.6811   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0819   -3.0476   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956    0.8793    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    1.4252    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.8433   -3.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -0.5492   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -2.4489    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -2.5648   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.5701    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.7536    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -0.2727    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -0.9827   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091   -1.9582    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -3.9067    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074   -1.9153    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -2.8019   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -0.8669   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2924   -1.8865   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342   -0.2769   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8302    0.5035   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2002   -0.9861   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7215    1.1478    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5547   -0.4984    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -0.2106    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6489    1.5080    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0230    2.0604   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575    1.6662   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    2.6310   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    0.8320    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    1.7571   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    2.5760    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    2.0386   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    0.5691   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.8300    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    1.9935    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    0.6792    2.8003 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  8 18  1  0
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  2 21  1  0
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  1 42  1  0
  1 43  1  0
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  2 45  1  0
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 37 83  1  0
 38 84  1  0
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 39 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₉NO₇

Average Molecular Weight

571.755

Monoisotopic Molecular Weight

571.350902922

IUPAC Name

2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(3,4-dihydroxyphenyl)propanoic acid

Traditional Name

2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(3,4-dihydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)

InChI Key

GBDRWAMVZYSZPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Tyrosine or derivatives
7-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.76	ALOGPS
logP	4.23	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	155.15 m³·mol⁻¹	ChemAxon
Polarizability	64.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	256.7	30932474
DeepCCS	[M+Na]+	232.123	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.6364 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2998.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	150.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	229.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	491.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	707.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	640.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	227.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1118.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	611.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1748.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	468.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	226.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	104.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chenodeoxycholyl-L-dopa	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	3992.1	Standard polar	33892256
Chenodeoxycholyl-L-dopa	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	3697.4	Standard non polar	33892256
Chenodeoxycholyl-L-dopa	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	5117.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholyl-L-dopa 10V, Positive-QTOF	splash10-0fk9-0100090000-80181cb3f23c2cd9e187	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholyl-L-dopa 20V, Positive-QTOF	splash10-0zmi-0903160000-40b775a86341356b91ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholyl-L-dopa 40V, Positive-QTOF	splash10-0002-5922000000-cf1f4b927340afe85a95	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholyl-L-dopa 10V, Negative-QTOF	splash10-00di-0000090000-0fe8517d8a001d428ff9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholyl-L-dopa 20V, Negative-QTOF	splash10-00di-0501390000-63618ae3aac68037b641	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholyl-L-dopa 40V, Negative-QTOF	splash10-00di-4900210000-c11628a2b05d39f7bb12	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Intestine

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963136

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Chenodeoxycholyl-L-dopa (HMDB0242407)

MOL for HMDB0242407 (Chenodeoxycholyl-L-dopa)

3D MOL for HMDB0242407 (Chenodeoxycholyl-L-dopa)

3D SDF for HMDB0242407 (Chenodeoxycholyl-L-dopa)

3D-SDF for HMDB0242407 (Chenodeoxycholyl-L-dopa)

PDB for HMDB0242407 (Chenodeoxycholyl-L-dopa)

3D PDB for HMDB0242407 (Chenodeoxycholyl-L-dopa)

SMILES for HMDB0242407 (Chenodeoxycholyl-L-dopa)

INCHI for HMDB0242407 (Chenodeoxycholyl-L-dopa)

Structure for HMDB0242407 (Chenodeoxycholyl-L-dopa)

3D Structure for HMDB0242407 (Chenodeoxycholyl-L-dopa)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra