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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-30 17:31:06 UTC

Update Date

2022-11-15 17:47:01 UTC

HMDB ID

HMDB0242386

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholyl-L-dopa

Description

Based on a literature review very few articles have been published on 3-(3,4-dihydroxyphenyl)-2-[(1-hydroxy-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentylidene)amino]propanoic acid.

Structure

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


  Mrv1652308302119412D          

 42 46  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
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 16 28  1  0  0  0  0
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 12 32  1  0  0  0  0
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 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
M  END

HMDB0242386
     RDKit          3D
Cholyl-L-dopa
 91 95  0  0  0  0  0  0  0  0999 V2000
    0.8428    2.9426   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    2.3515   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    1.9135   -2.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8733   -2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.9300   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    1.8336   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -0.1922   -1.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.1797   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7231    0.3030   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -0.7603    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -0.7605    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771    0.3042    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9028    1.3609    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    2.4620    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900    1.3343    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9175    1.6200   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652308302119412D          

 42 46  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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    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    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
    3.8214   -0.2972    0.0000 O   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
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242386

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO8/c1-17(4-9-29(40)34-24(31(41)42)12-18-5-8-25(36)26(37)13-18)21-6-7-22-30-23(16-28(39)33(21,22)3)32(2)11-10-20(35)14-19(32)15-27(30)38/h5,8,13,17,19-24,27-28,30,35-39H,4,6-7,9-12,14-16H2,1-3H3,(H,34,40)(H,41,42)

> <INCHI_KEY>
BKUPZHCMTLXWET-UHFFFAOYSA-N

> <FORMULA>
C33H49NO8

> <MOLECULAR_WEIGHT>
587.754

> <EXACT_MASS>
587.345817542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.07583006588096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.9951711836666655

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.287042387100357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.515662775403055

> <JCHEM_PKA_STRONGEST_BASIC>
-0.158744906854147

> <JCHEM_POLAR_SURFACE_AREA>
167.55

> <JCHEM_REFRACTIVITY>
156.66749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242386
     RDKit          3D
Cholyl-L-dopa
 91 95  0  0  0  0  0  0  0  0999 V2000
    0.8428    2.9426   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    2.3515   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    1.9135   -2.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8733   -2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.9300   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    1.8336   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -0.1922   -1.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.1797   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.3009   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231    0.3030   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -0.7603    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -0.7605    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771    0.3042    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917    0.2924    2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    1.3609    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    2.4620    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900    1.3343    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159   -1.4791    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.4516   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -1.7740    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.6200   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    1.0047   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.0284   -2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    0.3225   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -0.4987   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -1.9230   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -2.8278   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997   -2.2684   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385   -1.4194    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309   -2.1343    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -1.0486    2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775   -1.6542    3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.0062    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    0.3432    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -0.8748    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   -1.8257    2.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.5077    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.8404    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.9700    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4502   -0.6475   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    3.7283   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.3642    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    3.6494   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    3.3714   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    2.8554   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    1.8227   -3.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.8439   -3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -0.1819   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -0.9629   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    0.5718    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053   -0.4327   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    1.3046   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139   -1.5772   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3197   -1.5818    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509    1.0204    3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479    2.5377    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    2.1741    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -2.7222    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    2.3933   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.7944   -3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.4544   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.3343   -3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.9975   -3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    1.3947   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    0.0025   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -2.1589   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -3.7335   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421   -2.1041   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025   -3.3434   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718   -0.5844    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4759   -2.6203    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2692   -2.8909    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655   -0.5654    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -0.9872    3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2122    0.9567    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499   -0.2212    4.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    0.8696    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    1.0440    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -1.4901    3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -2.8638    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -1.7757    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.2749    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    0.9451    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    1.6824    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0357   -0.0205    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -0.4749   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.0159   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -1.5302   -0.3875 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
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  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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  8 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
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 41 24  1  0
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 42 90  1  0
 42 91  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  O   UNK     0       7.133  -0.555   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.655  -3.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.989  -3.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.322  -3.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.322  -5.330   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.656  -6.100   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.989  -6.100   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.989  -7.640   0.000  0.00  0.00           O+0
HETATM   42  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   34                                                  
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   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
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   32                                                  
CONECT   31   30                                                            
CONECT   32   30   12   15   33                                             
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0242386
HETATM    1  C1  UNL     1       0.843   2.943  -0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.352   2.352  -1.749  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.384   1.913  -2.724  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.365   0.873  -2.494  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.385   0.930  -1.464  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.508   1.834  -0.644  1.00  0.00           O  
HETATM    7  N1  UNL     1       4.310  -0.192  -1.447  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.352  -0.180  -0.436  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.655   0.301  -1.045  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.723   0.303  -0.041  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.633  -0.760   0.051  1.00  0.00           C  
HETATM   12  C10 UNL     1       9.634  -0.760   0.985  1.00  0.00           C  
HETATM   13  C11 UNL     1       9.777   0.304   1.878  1.00  0.00           C  
HETATM   14  O2  UNL     1      10.792   0.292   2.815  1.00  0.00           O  
HETATM   15  C12 UNL     1       8.903   1.361   1.817  1.00  0.00           C  
HETATM   16  O3  UNL     1       8.947   2.462   2.646  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.890   1.334   0.852  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.516  -1.479   0.178  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.795  -2.452  -0.245  1.00  0.00           O  
HETATM   20  O5  UNL     1       6.390  -1.774   1.195  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.917   1.620  -1.747  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.305   1.005  -3.076  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.449   0.028  -2.757  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.722   0.323  -1.329  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.637  -0.499  -0.599  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.874  -1.923  -0.936  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.111  -2.828  -0.163  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.300  -2.268  -0.461  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.738  -1.419   0.661  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.731  -2.134   1.592  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.452  -1.049   2.339  1.00  0.00           C  
HETATM   32  O7  UNL     1      -8.278  -1.654   3.284  1.00  0.00           O  
HETATM   33  C25 UNL     1      -6.598   0.006   2.935  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.336   0.343   2.235  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.670  -0.875   1.572  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.351  -1.826   2.711  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.388  -0.508   0.916  1.00  0.00           C  
HETATM   38  C30 UNL     1      -2.855   0.840   1.221  1.00  0.00           C  
HETATM   39  C31 UNL     1      -1.456   0.970   0.646  1.00  0.00           C  
HETATM   40  O8  UNL     1      -0.621   0.272   1.510  1.00  0.00           O  
HETATM   41  C32 UNL     1      -1.305   0.573  -0.779  1.00  0.00           C  
HETATM   42  C33 UNL     1      -0.450  -0.647  -0.980  1.00  0.00           C  
HETATM   43  H1  UNL     1       0.101   3.728  -0.082  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.120   2.364   0.342  1.00  0.00           H  
HETATM   45  H3  UNL     1       1.692   3.649  -0.758  1.00  0.00           H  
HETATM   46  H4  UNL     1       0.014   3.371  -2.288  1.00  0.00           H  
HETATM   47  H5  UNL     1       2.056   2.855  -2.986  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.911   1.823  -3.780  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.996   0.844  -3.485  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.928  -0.182  -2.565  1.00  0.00           H  
HETATM   51  H9  UNL     1       4.239  -0.963  -2.114  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.019   0.572   0.344  1.00  0.00           H  
HETATM   53  H11 UNL     1       6.905  -0.433  -1.868  1.00  0.00           H  
HETATM   54  H12 UNL     1       6.526   1.305  -1.529  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.514  -1.577  -0.641  1.00  0.00           H  
HETATM   56  H14 UNL     1      10.320  -1.582   1.027  1.00  0.00           H  
HETATM   57  H15 UNL     1      10.951   1.020   3.483  1.00  0.00           H  
HETATM   58  H16 UNL     1       9.648   2.538   3.357  1.00  0.00           H  
HETATM   59  H17 UNL     1       7.213   2.174   0.827  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.640  -2.722   1.458  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.773   2.393  -1.620  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.632   1.794  -3.778  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.477   0.454  -3.567  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.348   0.334  -3.366  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.225  -0.998  -3.010  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.125   1.395  -1.356  1.00  0.00           H  
HETATM   67  H25 UNL     1      -4.661   0.002  -0.661  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.789  -2.159  -2.024  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.469  -3.734  -0.289  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.942  -2.104  -1.376  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.403  -3.343  -0.220  1.00  0.00           H  
HETATM   72  H30 UNL     1      -6.372  -0.584   0.229  1.00  0.00           H  
HETATM   73  H31 UNL     1      -7.476  -2.620   0.897  1.00  0.00           H  
HETATM   74  H32 UNL     1      -6.269  -2.891   2.218  1.00  0.00           H  
HETATM   75  H33 UNL     1      -8.166  -0.565   1.606  1.00  0.00           H  
HETATM   76  H34 UNL     1      -8.965  -0.987   3.586  1.00  0.00           H  
HETATM   77  H35 UNL     1      -7.212   0.957   2.963  1.00  0.00           H  
HETATM   78  H36 UNL     1      -6.450  -0.221   4.033  1.00  0.00           H  
HETATM   79  H37 UNL     1      -4.670   0.870   2.923  1.00  0.00           H  
HETATM   80  H38 UNL     1      -5.593   1.044   1.387  1.00  0.00           H  
HETATM   81  H39 UNL     1      -3.389  -1.490   3.158  1.00  0.00           H  
HETATM   82  H40 UNL     1      -4.241  -2.864   2.402  1.00  0.00           H  
HETATM   83  H41 UNL     1      -5.093  -1.776   3.527  1.00  0.00           H  
HETATM   84  H42 UNL     1      -2.625  -1.275   1.090  1.00  0.00           H  
HETATM   85  H43 UNL     1      -2.727   0.945   2.336  1.00  0.00           H  
HETATM   86  H44 UNL     1      -3.450   1.682   0.824  1.00  0.00           H  
HETATM   87  H45 UNL     1      -1.215   2.042   0.755  1.00  0.00           H  
HETATM   88  H46 UNL     1      -1.036  -0.021   2.333  1.00  0.00           H  
HETATM   89  H47 UNL     1       0.602  -0.475  -0.673  1.00  0.00           H  
HETATM   90  H48 UNL     1      -0.442  -1.016  -2.018  1.00  0.00           H  
HETATM   91  H49 UNL     1      -0.768  -1.530  -0.388  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   21   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    6    7
CONECT    7    8   51
CONECT    8    9   18   52
CONECT    9   10   53   54
CONECT   10   11   11   17
CONECT   11   12   55
CONECT   12   13   13   56
CONECT   13   14   15
CONECT   14   57
CONECT   15   16   17   17
CONECT   16   58
CONECT   17   59
CONECT   18   19   19   20
CONECT   20   60
CONECT   21   22   41   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   41   66
CONECT   25   26   37   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70   71
CONECT   29   30   35   72
CONECT   30   31   73   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   77   78
CONECT   34   35   79   80
CONECT   35   36   37
CONECT   36   81   82   83
CONECT   37   38   84
CONECT   38   39   85   86
CONECT   39   40   41   87
CONECT   40   88
CONECT   41   42
CONECT   42   89   90   91
END

HMDB0242386
     RDKit          3D
Cholyl-L-dopa
 91 95  0  0  0  0  0  0  0  0999 V2000
    0.8428    2.9426   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    2.3515   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    1.9135   -2.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8733   -2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.9300   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    1.8336   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -0.1922   -1.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.1797   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.3009   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231    0.3030   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -0.7603    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -0.7605    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771    0.3042    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917    0.2924    2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    1.3609    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    2.4620    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900    1.3343    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159   -1.4791    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.4516   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -1.7740    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.6200   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    1.0047   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.0284   -2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    0.3225   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -0.4987   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -1.9230   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -2.8278   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997   -2.2684   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385   -1.4194    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7309   -2.1343    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -1.0486    2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775   -1.6542    3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    0.0062    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    0.3432    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -0.8748    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   -1.8257    2.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.5077    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.8404    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.9700    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    0.2715    1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    0.5730   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.6475   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    3.7283   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.3642    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    3.6494   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    3.3714   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    2.8554   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-[(1-hydroxy-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentylidene)amino]propanoate	Generator

Chemical Formula

C₃₃H₄₉NO₈

Average Molecular Weight

587.754

Monoisotopic Molecular Weight

587.345817542

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)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)C3CC(O)C12C

InChI Identifier

InChI=1S/C33H49NO8/c1-17(4-9-29(40)34-24(31(41)42)12-18-5-8-25(36)26(37)13-18)21-6-7-22-30-23(16-28(39)33(21,22)3)32(2)11-10-20(35)14-19(32)15-27(30)38/h5,8,13,17,19-24,27-28,30,35-39H,4,6-7,9-12,14-16H2,1-3H3,(H,34,40)(H,41,42)

InChI Key

BKUPZHCMTLXWET-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	2.72	ALOGPS
logP	3	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.67 m³·mol⁻¹	ChemAxon
Polarizability	65.08 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]-	255.85	30932474
DeepCCS	[M+Na]+	231.274	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholyl-L-dopa	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4162.6	Standard polar	33892256
Cholyl-L-dopa	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	3309.8	Standard non polar	33892256
Cholyl-L-dopa	CC(CCC(=O)NC(CC1=CC=C(O)C(O)=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	5282.6	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 - Cholyl-L-dopa 10V, Positive-QTOF	splash10-0079-0100090000-ae4cc25495980c30dab4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholyl-L-dopa 20V, Positive-QTOF	splash10-0uki-0903270000-310ee0402a2f3a4fb480	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholyl-L-dopa 40V, Positive-QTOF	splash10-0002-6902000000-f1a5f723da9d5449f298	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholyl-L-dopa 10V, Negative-QTOF	splash10-000i-0000090000-c4d488c54ebf7f5d8b50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholyl-L-dopa 20V, Negative-QTOF	splash10-000i-0500490000-b88d3384ab923f985383	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholyl-L-dopa 40V, Negative-QTOF	splash10-00di-7900410000-a7d34cb59f5d7858f5c2	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

Not Available

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 Cholyl-L-dopa (HMDB0242386)

MOL for HMDB0242386 (Cholyl-L-dopa)

3D MOL for HMDB0242386 (Cholyl-L-dopa)

3D SDF for HMDB0242386 (Cholyl-L-dopa)

3D-SDF for HMDB0242386 (Cholyl-L-dopa)

PDB for HMDB0242386 (Cholyl-L-dopa)

3D PDB for HMDB0242386 (Cholyl-L-dopa)

SMILES for HMDB0242386 (Cholyl-L-dopa)

INCHI for HMDB0242386 (Cholyl-L-dopa)

Structure for HMDB0242386 (Cholyl-L-dopa)

3D Structure for HMDB0242386 (Cholyl-L-dopa)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra