NP-MRD: Showing NP-Card for Lactyl-CoA (NP0086955)

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Record Information

Version

2.0

Created at

2022-05-11 16:35:39 UTC

Updated at

2022-05-11 16:35:39 UTC

NP-MRD ID

NP0086955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lactyl-CoA

Description

Lactyl-CoA, also known as lactoyl-CoA, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Thus, lactyl-CoA is considered to be a fatty ester lipid molecule. An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid. Lactyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Lactyl-CoA was first documented in 1985 (PMID: 4055736). Lactyl-CoA exists in all living organisms, ranging from bacteria to humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219302D          

 53 55  0  0  1  0            999 V2000
   22.7217  -14.6418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.8899  -20.5626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.9502  -21.5206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.6318  -22.2156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.6966  -20.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0833  -20.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2039  -22.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7166  -23.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0629  -19.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1652  -21.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4524  -22.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5470  -21.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8548  -13.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6632  -19.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7135  -24.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7780  -23.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7170  -21.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7353  -21.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8111  -22.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3953  -15.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1561  -18.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0355  -16.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -27.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0055  -25.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0055  -26.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7959  -26.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -25.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0230  -19.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6615  -13.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2163  -19.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9753  -15.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8297  -19.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7820  -15.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9025  -17.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0106  -22.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0958  -17.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8501  -20.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1960  -18.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2145  -13.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2618  -24.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.2641  -23.2637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.0468  -24.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.0482  -23.5200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9150  -14.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9627  -18.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5104  -26.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2248  -25.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4870  -26.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7959  -25.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 46  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  6 34  1  0  0  0  0
  7 37  1  0  0  0  0
 45  8  1  1  0  0  0
 13 31  1  0  0  0  0
 32 14  1  1  0  0  0
 44 15  1  1  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 20 46  2  0  0  0  0
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 23 36  1  0  0  0  0
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 24 35  1  0  0  0  0
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 42 26  1  6  0  0  0
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 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 33 35  1  0  0  0  0
 36 38  1  0  0  0  0
 43 37  1  6  0  0  0
 38 48  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  1  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
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    7.9457   -0.6586   -1.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6672   -1.8482   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3023   -1.4173    0.5573 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2103   -0.6046   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52 92  1  0
 53 93  1  0
 37 85  1  0
 41 86  1  0
 41 87  1  0
 43 88  1  0
M  END


  Mrv0541 02231219302D          

 53 55  0  0  1  0            999 V2000
   22.7217  -14.6418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.8899  -20.5626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.9502  -21.5206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.6318  -22.2156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.6966  -20.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0833  -20.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2039  -22.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7166  -23.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0629  -19.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1652  -21.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4524  -22.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5470  -21.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8548  -13.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6632  -19.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7135  -24.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7780  -23.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7170  -21.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7353  -21.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8111  -22.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3619  -15.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5159  -17.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3953  -15.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1561  -18.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0355  -16.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -27.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0055  -25.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0055  -26.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7959  -26.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -25.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0230  -19.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6615  -13.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2163  -19.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9753  -15.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8297  -19.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7820  -15.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9025  -17.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0106  -22.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0958  -17.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8501  -20.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1960  -18.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2145  -13.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2618  -24.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.2641  -23.2637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.0468  -24.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.0482  -23.5200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9150  -14.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9627  -18.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8422  -16.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -26.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2248  -25.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2248  -26.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4870  -26.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7959  -25.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 46  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  6 34  1  0  0  0  0
  7 37  1  0  0  0  0
 45  8  1  1  0  0  0
 13 31  1  0  0  0  0
 32 14  1  1  0  0  0
 44 15  1  1  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 20 46  2  0  0  0  0
 21 47  2  0  0  0  0
 22 48  2  0  0  0  0
 23 36  1  0  0  0  0
 23 47  1  0  0  0  0
 24 35  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 42 26  1  6  0  0  0
 26 50  1  0  0  0  0
 26 52  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  2  0  0  0  0
 28 49  1  0  0  0  0
 28 53  2  0  0  0  0
 29 50  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 33 35  1  0  0  0  0
 36 38  1  0  0  0  0
 43 37  1  6  0  0  0
 38 48  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  1  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1

> <INCHI_KEY>
VIWKEBOLLIEAIL-FBMOWMAESA-N

> <FORMULA>
C24H40N7O18P3S

> <MOLECULAR_WEIGHT>
839.597

> <EXACT_MASS>
839.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.23071882027983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-7.2236946736330205

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178497

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
178.40410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Lactyl-CoA

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      42.414 -27.331   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      55.794 -38.384   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      57.774 -40.172   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      62.779 -41.469   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      57.300 -38.706   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      54.289 -38.061   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      58.247 -41.637   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      62.938 -43.001   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      56.117 -36.878   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      56.308 -40.645   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      64.311 -41.311   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      62.621 -39.937   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      38.929 -25.220   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      49.771 -37.092   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      62.932 -46.352   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      59.319 -44.670   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      55.472 -39.889   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      59.239 -39.699   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      61.247 -41.627   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.876 -28.151   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      51.363 -33.342   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      47.405 -29.765   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      48.825 -34.161   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      44.866 -30.585   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      56.953 -51.701   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      59.744 -47.381   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      59.744 -49.860   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      55.619 -49.391   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      56.953 -47.081   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      52.310 -36.273   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.435 -25.543   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.804 -35.950   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.887 -28.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      53.815 -36.595   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      44.393 -29.120   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.351 -32.696   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      59.753 -41.960   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.845 -32.373   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      51.987 -37.778   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.633 -34.767   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.467 -24.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      60.222 -45.918   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      60.226 -43.426   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      61.687 -45.444   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      61.690 -43.904   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.908 -27.009   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      50.330 -34.484   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.372 -30.908   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      56.953 -50.161   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      58.286 -47.851   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      58.286 -49.391   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      60.642 -48.621   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      55.619 -47.851   0.000  0.00  0.00           C+0
CONECT    1   33   46                                                       
CONECT    2    5    6    9   17                                             
CONECT    3    5    7   10   18                                             
CONECT    4    8   11   12   19                                             
CONECT    5    2    3                                                       
CONECT    6    2   34                                                       
CONECT    7    3   37                                                       
CONECT    8    4   45                                                       
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
CONECT   13   31                                                            
CONECT   14   32                                                            
CONECT   15   44                                                            
CONECT   16   42   43                                                       
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20   46                                                            
CONECT   21   47                                                            
CONECT   22   48                                                            
CONECT   23   36   47                                                       
CONECT   24   35   48                                                       
CONECT   25   49                                                            
CONECT   26   42   50   52                                                  
CONECT   27   51   52                                                       
CONECT   28   49   53                                                       
CONECT   29   50   53                                                       
CONECT   30   32   34   39   40                                             
CONECT   31   13   41   46                                                  
CONECT   32   14   30   47                                                  
CONECT   33    1   35                                                       
CONECT   34    6   30                                                       
CONECT   35   24   33                                                       
CONECT   36   23   38                                                       
CONECT   37    7   43                                                       
CONECT   38   36   48                                                       
CONECT   39   30                                                            
CONECT   40   30                                                            
CONECT   41   31                                                            
CONECT   42   16   26   44                                                  
CONECT   43   16   37   45                                                  
CONECT   44   15   42   45                                                  
CONECT   45    8   43   44                                                  
CONECT   46    1   20   31                                                  
CONECT   47   21   23   32                                                  
CONECT   48   22   24   38                                                  
CONECT   49   25   28   51                                                  
CONECT   50   26   29   51                                                  
CONECT   51   27   49   50                                                  
CONECT   52   26   27                                                       
CONECT   53   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxypropanoyl CoA	ChEBI
2-Hydroxypropanoyl coenzyme A	ChEBI
2-Hydroxypropionyl CoA	ChEBI
alpha-Hydroxypropanoyl CoA	ChEBI
alpha-Hydroxypropanoyl coenzyme A	ChEBI
alpha-Hydroxypropionyl CoA	ChEBI
alpha-Hydroxypropionyl coenzyme A	ChEBI
S-(2-Hydroxypropanoyl)coenzyme A	ChEBI
a-Hydroxypropanoyl CoA	Generator
Α-hydroxypropanoyl CoA	Generator
a-Hydroxypropanoyl coenzyme A	Generator
Α-hydroxypropanoyl coenzyme A	Generator
a-Hydroxypropionyl CoA	Generator
Α-hydroxypropionyl CoA	Generator
a-Hydroxypropionyl coenzyme A	Generator
Α-hydroxypropionyl coenzyme A	Generator
Lactoyl-CoA	HMDB
Lactoyl-coenzyme A	HMDB
S-(2-Hydroxypropanoate	HMDB
S-(2-Hydroxypropanoate)coenzyme A	HMDB
S-(2-Hydroxypropanoic acid	HMDB

Chemical Formula

C₂₄H₄₀N₇O₁₈P₃S

Average Mass

839.5970 Da

Monoisotopic Mass

839.13634 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

Lactyl-CoA

CAS Registry Number

Not Available

SMILES

CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1

InChI Key

VIWKEBOLLIEAIL-FBMOWMAESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

very long-chain fatty acid (CHEBI:31001 )
straight-chain saturated fatty acid (CHEBI:31001 )
Straight chain fatty acids (LMFA01010028 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.59	ALOGPS
logP	-7.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	178.4 m³·mol⁻¹	ChemAxon
Polarizability	73.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0002346

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022973

KNApSAcK ID

Not Available

Chemspider ID

2339466

KEGG Compound ID

C00827

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6636

PubChem Compound

3081970

PDB ID

Not Available

ChEBI ID

15529

Good Scents ID

Not Available

References

General References

Kuchta RD, Abeles RH: Lactate reduction in Clostridium propionicum. Purification and properties of lactyl-CoA dehydratase. J Biol Chem. 1985 Oct 25;260(24):13181-9. [PubMed:4055736 ]

Showing NP-Card for Lactyl-CoA (NP0086955)

MOL for NP0086955 (Lactyl-CoA)

3D MOL for NP0086955 (Lactyl-CoA)

3D SDF for NP0086955 (Lactyl-CoA)

3D-SDF for NP0086955 (Lactyl-CoA)

PDB for NP0086955 (Lactyl-CoA)

3D PDB for NP0086955 (Lactyl-CoA)

SMILES for NP0086955 (Lactyl-CoA)

INCHI for NP0086955 (Lactyl-CoA)

Structure for NP0086955 (Lactyl-CoA)

3D Structure for NP0086955 (Lactyl-CoA)