MiMeDB: Showing metabocard for (R)-3-(4-hydroxyphenyl)lactoyl-CoA (MMDBc0055031)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:40:20 UTC

Update Date

2022-08-12 20:09:12 UTC

Metabolite ID

MMDBc0055031

Metabolite Identification

Common Name

(R)-3-(4-hydroxyphenyl)lactoyl-CoA

Description

(R)-3-(4-hydroxyphenyl)lactoyl-CoA belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review very few articles have been published on (R)-3-(4-hydroxyphenyl)lactoyl-CoA.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221402D          

 66 69  0  0  1  0            999 V2000
   -1.7347   14.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   15.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   16.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1094   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   16.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4948   13.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542   12.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1094   16.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   15.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0379   15.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9647   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1599   12.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   14.9402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7916   15.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.9136   12.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0737   13.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9311   14.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5370   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9998   11.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5810   12.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062   12.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   13.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239   16.4552    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.9647   16.0427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.1641   15.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   16.0427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5370   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7980   16.2992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.9021   17.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369   17.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   15.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1800   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500   16.9123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0811   16.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6201   14.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   15.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550   14.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  1  0  0  0
 20  7  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29 18  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32  9  1  4  0  0  0
 32 20  2  0  0  0  0
 33  8  1  4  0  0  0
 33 27  2  0  0  0  0
 34 14  2  0  0  0  0
 34 25  1  0  0  0  0
 35 14  1  0  0  0  0
 35 26  2  0  0  0  0
 36 15  2  0  0  0  0
 36 21  1  0  0  0  0
 37 15  1  0  0  0  0
 37 26  1  0  0  0  0
 28 37  1  1  0  0  0
 38 17  1  0  0  0  0
 18 39  1  1  0  0  0
 40 20  1  0  0  0  0
 22 41  1  6  0  0  0
 24 42  1  1  0  0  0
 43 27  1  0  0  0  0
 44 29  2  0  0  0  0
 52 12  1  0  0  0  0
 53 13  1  0  0  0  0
 54 19  1  0  0  0  0
 54 28  1  0  0  0  0
 23 55  1  1  0  0  0
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 57 46  1  0  0  0  0
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 57 55  1  0  0  0  0
 58 48  1  0  0  0  0
 58 49  2  0  0  0  0
 58 52  1  0  0  0  0
 58 56  1  0  0  0  0
 59 50  1  0  0  0  0
 59 51  2  0  0  0  0
 59 53  1  0  0  0  0
 59 56  1  0  0  0  0
 60 10  1  0  0  0  0
 60 29  1  0  0  0  0
 18 61  1  1  0  0  0
 19 62  1  6  0  0  0
 22 63  1  1  0  0  0
 23 64  1  1  0  0  0
 24 65  1  1  0  0  0
 28 66  1  6  0  0  0
M  CHG  4  38  -1  40  -1  43  -1  45  -1
M  END


  Mrv1652306172221402D          

 66 69  0  0  1  0            999 V2000
   -1.7347   14.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   15.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   16.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1094   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   16.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660   14.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6804   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1094   16.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3222   15.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9998   11.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   14.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5810   12.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411   13.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4062   12.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   13.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1641   15.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   16.0427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5370   13.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9021   17.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369   17.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   16.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   14.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1800   16.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4656   15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   15.2177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   14.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0811   16.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393   15.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201   14.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
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 28 22  1  0  0  0  0
 29 18  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
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 33  8  1  4  0  0  0
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 38 17  1  0  0  0  0
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 40 20  1  0  0  0  0
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 59 50  1  0  0  0  0
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 59 53  1  0  0  0  0
 59 56  1  0  0  0  0
 60 10  1  0  0  0  0
 60 29  1  0  0  0  0
 18 61  1  1  0  0  0
 19 62  1  6  0  0  0
 22 63  1  1  0  0  0
 23 64  1  1  0  0  0
 24 65  1  1  0  0  0
 28 66  1  6  0  0  0
M  CHG  4  38  -1  40  -1  43  -1  45  -1
M  END
> <DATABASE_ID>
MMDBc0055031

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CC1=CC=C([O-])C=C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N7O19P3S/c1-30(2,24(42)27(43)33-8-7-20(40)32-9-10-60-29(44)18(39)11-16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-23(55-57(45,46)47)22(41)28(54-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,18-19,22-24,28,38-39,41-42H,7-13H2,1-2H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1

> <INCHI_KEY>
GIITZIBVBMYMGJ-NHZRKUKBSA-J

> <FORMULA>
C30H40N7O19P3S

> <MOLECULAR_WEIGHT>
927.66

> <EXACT_MASS>
927.133448584

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
83.47821364939821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(2R)-2-hydroxy-3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
-3.1426834493378717

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.891546917470686

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196346898226397

> <JCHEM_PKA_STRONGEST_BASIC>
4.157201234663802

> <JCHEM_POLAR_SURFACE_AREA>
422.3900000000001

> <JCHEM_REFRACTIVITY>
236.57660000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2R)-2-hydroxy-3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.238  27.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.698  29.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.537  27.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.203  29.946   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.871  28.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.537  30.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.200  27.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.867  28.406   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.201  28.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.535  27.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.870  27.636   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.804  29.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.802  29.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.590  25.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.661  23.814   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.203  28.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.871  29.946   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.536  28.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.137  28.406   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.534  28.406   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.098  23.296   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.575  27.888   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.544  29.033   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.134  27.636   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.505  22.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.937  24.828   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.199  28.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.805  26.555   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.202  27.636   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.468  28.406   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0     -18.666  21.138   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       6.868  27.636   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       1.533  27.636   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -19.751  23.575   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -18.183  25.733   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -15.692  22.670   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -15.431  25.148   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      20.205  30.716   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0      13.536  29.946   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.534  29.946   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0     -17.106  28.049   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.134  26.096   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.199  29.946   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      12.202  26.096   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -12.690  30.425   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0     -14.751  32.714   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -12.576  32.600   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.366  27.843   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.906  30.510   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.239  27.843   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.699  30.510   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.470  28.406   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.135  28.406   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -13.298  26.875   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -14.864  30.539   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.803  29.946   0.000  0.00  0.00           O+0
HETATM   57  P   UNK     0     -13.720  31.570   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0      -9.136  29.176   0.000  0.00  0.00           P+0
HETATM   59  P   UNK     0      -6.469  29.176   0.000  0.00  0.00           P+0
HETATM   60  S   UNK     0      10.869  28.406   0.000  0.00  0.00           S+0
HETATM   61  H   UNK     0      13.536  26.866   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0     -13.218  29.944   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -16.127  29.326   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0     -14.224  27.526   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.134  29.176   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0     -16.343  26.474   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2   30                                                            
CONECT    3    5   16                                                       
CONECT    4    6   16                                                       
CONECT    5    3   17                                                       
CONECT    6    4   17                                                       
CONECT    7    8   20                                                       
CONECT    8    7   33                                                       
CONECT    9   10   32                                                       
CONECT   10    9   60                                                       
CONECT   11   16   18                                                       
CONECT   12   19   52                                                       
CONECT   13   30   53                                                       
CONECT   14   34   35                                                       
CONECT   15   36   37                                                       
CONECT   16    3    4   11                                                  
CONECT   17    5    6   38                                                  
CONECT   18   11   29   39   61                                             
CONECT   19   12   23   54   62                                             
CONECT   20    7   32   40                                                  
CONECT   21   25   26   36                                                  
CONECT   22   23   28   41   63                                             
CONECT   23   19   22   55   64                                             
CONECT   24   27   30   42   65                                             
CONECT   25   21   31   34                                                  
CONECT   26   21   35   37                                                  
CONECT   27   24   33   43                                                  
CONECT   28   22   37   54   66                                             
CONECT   29   18   44   60                                                  
CONECT   30    1    2   13   24                                             
CONECT   31   25                                                            
CONECT   32    9   20                                                       
CONECT   33    8   27                                                       
CONECT   34   14   25                                                       
CONECT   35   14   26                                                       
CONECT   36   15   21                                                       
CONECT   37   15   26   28                                                  
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   22                                                            
CONECT   42   24                                                            
CONECT   43   27                                                            
CONECT   44   29                                                            
CONECT   45   57                                                            
CONECT   46   57                                                            
CONECT   47   57                                                            
CONECT   48   58                                                            
CONECT   49   58                                                            
CONECT   50   59                                                            
CONECT   51   59                                                            
CONECT   52   12   58                                                       
CONECT   53   13   59                                                       
CONECT   54   19   28                                                       
CONECT   55   23   57                                                       
CONECT   56   58   59                                                       
CONECT   57   45   46   47   55                                             
CONECT   58   48   49   52   56                                             
CONECT   59   50   51   53   56                                             
CONECT   60   10   29                                                       
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   28                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

Synonyms

Not Available

Molecular Formula

C₃₀H₄₀N₇O₁₉P₃S

Average Mass

927.66

Monoisotopic Mass

927.133448584

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(2R)-2-hydroxy-3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2R)-2-hydroxy-3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CC1=CC=C([O-])C=C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)([O-])=O

InChI Identifier

InChI=1S/C30H44N7O19P3S/c1-30(2,24(42)27(43)33-8-7-20(40)32-9-10-60-29(44)18(39)11-16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-23(55-57(45,46)47)22(41)28(54-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,18-19,22-24,28,38-39,41-42H,7-13H2,1-2H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1

InChI Key

GIITZIBVBMYMGJ-NHZRKUKBSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Phenoxide
Aminopyrimidine
Imidolactam
Benzenoid
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-3.1	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	422.39 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	236.58 m³·mol⁻¹	ChemAxon
Polarizability	83.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0017045	(R)-3-(4-hydroxyphenyl)lactoyl-CoA	(E)-4-coumaroyl-CoA	(R)-phenyllactyl-CoA dehydratase alpha subunit	Hydration/dehydration of C-O bond	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human vaginal secretion

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

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

134820385

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (R)-3-(4-hydroxyphenyl)lactoyl-CoA (MMDBc0055031)

MOL for #<Metabolite:0x000055d24adb5638>

3D MOL for #<Metabolite:0x000055d24adb5638>

3D SDF for #<Metabolite:0x000055d24adb5638>

3D-SDF for #<Metabolite:0x000055d24adb5638>

PDB for #<Metabolite:0x000055d24adb5638>

3D PDB for #<Metabolite:0x000055d24adb5638>

SMILES for #<Metabolite:0x000055d24adb5638>

INCHI for #<Metabolite:0x000055d24adb5638>

Structure for #<Metabolite:0x000055d24adb5638>

3D Structure for #<Metabolite:0x000055d24adb5638>