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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-08-20 15:16:49 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240386

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cangrelor

Description

Cangrelor (trade name: Kengreal (US), Kengrexal (Europe)) is a P2Y12 antagonist FDA approved as an antiplatelet drug that is administered intravenously to reduce ischemic events (i.e. restricted blood flow) in patients undergoing percutaneous coronary intervention (PCI). PCI, also known as coronary angioplasty, is a nonsurgical procedure which opens blocked or narrowed coronary arteries that are clogged due to a buildup of plaque. Being an adenosine triphosphate (ATP) analogue, cangrelor is able to bind the adenosine diphosphate (ADP) receptor P2Y12 and inhibit ADP-mediated platelet activation and aggregation. An advantage cangrelor provides over oral P2Y12 inhibitors (e.g. clopidogrel, ticagrelor, ticlopidine, and prasugrel) is that it is an active drug not requiring hepatic conversion, therefore, providing a rapid onset and offset of action (PMID: 27729681 ).

Structure

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

  Mrv1652308201917172D          

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M  END

HMDB0240386
     RDKit          3D
Cangrelor
 69 71  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652308201917172D          

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 9995.3646 9996.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1710 9996.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4283 9997.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5166 9998.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7720 9999.2880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5789 9999.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22  3  1  6  0  0  0
 21  2  1  1  0  0  0
 20  1  1  1  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 33 34  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 26 29  1  0  0  0  0
 31 28  1  0  0  0  0
 34 29  2  0  0  0  0
 32 33  2  0  0  0  0
 23 34  1  0  0  0  0
 33 24  1  0  0  0  0
 35 20  1  0  0  0  0
 19 35  1  0  0  0  0
 35 24  1  6  0  0  0
 39 36  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 28 41  1  0  0  0  0
 41 40  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240386

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1

> <INCHI_KEY>
PAEBIVWUMLRPSK-IDTAVKCVSA-N

> <FORMULA>
C17H25Cl2F3N5O12P3S2

> <MOLECULAR_WEIGHT>
776.35

> <EXACT_MASS>
774.9483145

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
62.649476079585966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-0.5594594806275734

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.6282646237681346

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8061775728810661

> <JCHEM_PKA_STRONGEST_BASIC>
4.007615533072565

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999997

> <JCHEM_REFRACTIVITY>
153.77839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cangrelor

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240386
     RDKit          3D
Cangrelor
 69 71  0  0  0  0  0  0  0  0999 V2000
   -7.7704    0.8159    2.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6946    0.2283    1.0028 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6953   -0.3139   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857   -1.5385   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -1.6038    0.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465   -0.7841    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    0.2481   -0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.0671   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    2.3354   -1.8737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.6239   -3.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    0.3733   -3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    0.2858   -4.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006    0.4141   -3.1324 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395   -0.9203   -4.8195 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872    1.3445   -5.0867 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.9222    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -0.0909    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.9485    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -1.8429    2.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -1.6126    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.5351    1.9325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    0.1313    2.0202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3748    0.4141    0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    0.4297    0.8689 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5733   -0.1397   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -0.4167    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460    0.2207    0.1098 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2266   -0.4438    0.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    1.8231    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    0.6149   -1.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9268    0.1374   -1.9976 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.1292    0.8892   -3.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -1.5096   -2.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2470    0.5479   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908    1.5464   -1.8000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    1.5982    0.4733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1779   -0.9080   -0.3450 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.2922   -2.0760   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572   -0.4776    0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593   -1.4191   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.1040    2.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2859    0.9435    3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -0.8494    2.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8379   -1.0183    3.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    1.5556    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4848    1.2545    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525   -0.0084    2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    0.5296   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3860   -0.4889   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5879   -2.4370    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373   -1.8034   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024   -2.2280    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    2.3386   -4.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    1.2724   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.2549   -4.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -0.5721   -3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -2.2024    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    1.0493    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    1.5683    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.4630   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -1.1237   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    1.5754    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -1.9965   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   -0.4122    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   -1.6625   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -0.7384    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.7131    3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -1.7954    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.8358    4.3221 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 24 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 18  6  1  0
 43 22  1  0
 21 17  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 20 57  1  0
 22 58  1  1
 24 59  1  1
 25 60  1  0
 25 61  1  0
 29 62  1  0
 33 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  6
 42 67  1  0
 43 68  1  6
 44 69  1  0
M  END

HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  O   UNK     0    8666.2488662.636   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8669.5908662.621   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8670.5378666.092   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8671.8698665.323   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8673.2048666.092   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8674.5528665.346   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0    8675.8878666.118   0.000  0.00  0.00           P+0
HETATM    8  C   UNK     0    8677.2318665.369   0.000  0.00  0.00           C+0
HETATM    9  P   UNK     0    8678.5668666.141   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0    8677.7938667.475   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8679.8958665.369   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8679.3338667.475   0.000  0.00  0.00           O+0
HETATM   13 Cl   UNK     0    8678.0018664.039   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0    8676.4618664.039   0.000  0.00  0.00          Cl+0
HETATM   15  O   UNK     0    8675.1148667.452   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8676.6548667.452   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8672.4358667.429   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8673.9748667.429   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8667.9498666.246   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8667.1798663.876   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.7198663.876   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8669.1958665.340   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0    8663.7048667.953   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0    8665.3718666.101   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0    8665.2108667.633   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0    8660.3968667.443   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0    8658.8908667.123   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0    8661.5058662.225   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0    8661.4278666.299   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0    8660.9518664.834   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0    8661.9818663.690   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0    8663.4888664.010   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0    8663.9648665.475   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8662.9348666.619   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8666.7058665.331   0.000  0.00  0.00           C+0
HETATM   36  F   UNK     0    8657.6938661.626   0.000  0.00  0.00           F+0
HETATM   37  F   UNK     0    8656.5488660.596   0.000  0.00  0.00           F+0
HETATM   38  F   UNK     0    8657.5378658.653   0.000  0.00  0.00           F+0
HETATM   39  C   UNK     0    8658.0148660.116   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8659.5198660.438   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8659.9998661.904   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8656.4318663.867   0.000  0.00  0.00           C+0
HETATM   43  S   UNK     0    8656.9088665.338   0.000  0.00  0.00           S+0
HETATM   44  C   UNK     0    8658.4148665.658   0.000  0.00  0.00           C+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3    4   22                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17   18                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   15   16                                             
CONECT    8    7    9   13   14                                             
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17    5                                                            
CONECT   18    5                                                            
CONECT   19   22   35                                                       
CONECT   20   21    1   35                                                  
CONECT   21   20   22    2                                                  
CONECT   22   21   19    3                                                  
CONECT   23   25   34                                                       
CONECT   24   25   33   35                                                  
CONECT   25   23   24                                                       
CONECT   26   27   29                                                       
CONECT   27   26   44                                                       
CONECT   28   31   41                                                       
CONECT   29   30   26   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   28                                                  
CONECT   32   31   33                                                       
CONECT   33   34   32   24                                                  
CONECT   34   33   29   23                                                  
CONECT   35   20   19   24                                                  
CONECT   36   39                                                            
CONECT   37   39                                                            
CONECT   38   39                                                            
CONECT   39   36   37   38   40                                             
CONECT   40   39   41                                                       
CONECT   41   28   40                                                       
CONECT   42   43                                                            
CONECT   43   42   44                                                       
CONECT   44   43   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0240386
HETATM    1  C1  UNL     1      -7.770   0.816   2.424  1.00  0.00           C  
HETATM    2  S1  UNL     1      -8.695   0.228   1.003  1.00  0.00           S  
HETATM    3  C2  UNL     1      -7.695  -0.314  -0.361  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.886  -1.538  -0.193  1.00  0.00           C  
HETATM    5  N1  UNL     1      -5.771  -1.604   0.689  1.00  0.00           N  
HETATM    6  C4  UNL     1      -4.646  -0.784   0.469  1.00  0.00           C  
HETATM    7  N2  UNL     1      -4.595   0.248  -0.391  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.570   1.067  -0.562  1.00  0.00           C  
HETATM    9  S2  UNL     1      -3.567   2.335  -1.874  1.00  0.00           S  
HETATM   10  C6  UNL     1      -2.704   1.624  -3.303  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.274   0.373  -3.838  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.721   0.286  -4.192  1.00  0.00           C  
HETATM   13  F1  UNL     1      -5.601   0.414  -3.132  1.00  0.00           F  
HETATM   14  F2  UNL     1      -4.940  -0.920  -4.820  1.00  0.00           F  
HETATM   15  F3  UNL     1      -4.987   1.345  -5.087  1.00  0.00           F  
HETATM   16  N3  UNL     1      -2.425   0.922   0.176  1.00  0.00           N  
HETATM   17  C9  UNL     1      -2.410  -0.091   1.055  1.00  0.00           C  
HETATM   18  C10 UNL     1      -3.471  -0.948   1.227  1.00  0.00           C  
HETATM   19  N4  UNL     1      -3.126  -1.843   2.144  1.00  0.00           N  
HETATM   20  C11 UNL     1      -1.866  -1.613   2.596  1.00  0.00           C  
HETATM   21  N5  UNL     1      -1.442  -0.535   1.932  1.00  0.00           N  
HETATM   22  C12 UNL     1      -0.169   0.131   2.020  1.00  0.00           C  
HETATM   23  O1  UNL     1       0.375   0.414   0.712  1.00  0.00           O  
HETATM   24  C13 UNL     1       1.668   0.430   0.869  1.00  0.00           C  
HETATM   25  C14 UNL     1       2.573  -0.140  -0.229  1.00  0.00           C  
HETATM   26  O2  UNL     1       3.725  -0.417   0.565  1.00  0.00           O  
HETATM   27  P1  UNL     1       5.146   0.221   0.110  1.00  0.00           P  
HETATM   28  O3  UNL     1       6.227  -0.444   0.889  1.00  0.00           O  
HETATM   29  O4  UNL     1       5.067   1.823   0.939  1.00  0.00           O  
HETATM   30  O5  UNL     1       5.387   0.615  -1.454  1.00  0.00           O  
HETATM   31  P2  UNL     1       6.927   0.137  -1.998  1.00  0.00           P  
HETATM   32  O6  UNL     1       7.129   0.889  -3.305  1.00  0.00           O  
HETATM   33  O7  UNL     1       6.896  -1.510  -2.369  1.00  0.00           O  
HETATM   34  C15 UNL     1       8.247   0.548  -0.879  1.00  0.00           C  
HETATM   35 CL1  UNL     1       9.491   1.546  -1.800  1.00  0.00          CL  
HETATM   36 CL2  UNL     1       7.789   1.598   0.473  1.00  0.00          CL  
HETATM   37  P3  UNL     1       9.178  -0.908  -0.345  1.00  0.00           P  
HETATM   38  O8  UNL     1       8.292  -2.076  -0.041  1.00  0.00           O  
HETATM   39  O9  UNL     1      10.157  -0.478   0.965  1.00  0.00           O  
HETATM   40  O10 UNL     1      10.159  -1.419  -1.657  1.00  0.00           O  
HETATM   41  C16 UNL     1       2.157  -0.104   2.174  1.00  0.00           C  
HETATM   42  O11 UNL     1       2.286   0.944   3.107  1.00  0.00           O  
HETATM   43  C17 UNL     1       0.866  -0.849   2.574  1.00  0.00           C  
HETATM   44  O12 UNL     1       0.838  -1.018   3.918  1.00  0.00           O  
HETATM   45  H1  UNL     1      -7.013   1.556   2.153  1.00  0.00           H  
HETATM   46  H2  UNL     1      -8.485   1.255   3.143  1.00  0.00           H  
HETATM   47  H3  UNL     1      -7.253  -0.008   2.966  1.00  0.00           H  
HETATM   48  H4  UNL     1      -7.010   0.530  -0.694  1.00  0.00           H  
HETATM   49  H5  UNL     1      -8.386  -0.489  -1.247  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.588  -2.437   0.013  1.00  0.00           H  
HETATM   51  H7  UNL     1      -6.537  -1.803  -1.265  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.802  -2.228   1.503  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.290   2.339  -4.020  1.00  0.00           H  
HETATM   54  H10 UNL     1      -1.688   1.272  -2.781  1.00  0.00           H  
HETATM   55  H11 UNL     1      -2.778   0.255  -4.910  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.952  -0.572  -3.332  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.352  -2.202   3.380  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.169   1.049   2.636  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.056   1.568   0.811  1.00  0.00           H  
HETATM   60  H16 UNL     1       2.752   0.463  -1.081  1.00  0.00           H  
HETATM   61  H17 UNL     1       2.150  -1.124  -0.509  1.00  0.00           H  
HETATM   62  H18 UNL     1       4.965   1.575   1.919  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.372  -1.996  -1.690  1.00  0.00           H  
HETATM   64  H20 UNL     1       9.560  -0.412   1.776  1.00  0.00           H  
HETATM   65  H21 UNL     1       9.500  -1.663  -2.389  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.028  -0.738   2.176  1.00  0.00           H  
HETATM   67  H23 UNL     1       1.786   0.713   3.938  1.00  0.00           H  
HETATM   68  H24 UNL     1       0.890  -1.795   1.980  1.00  0.00           H  
HETATM   69  H25 UNL     1      -0.010  -0.836   4.322  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52
CONECT    6    7    7   18
CONECT    7    8
CONECT    8    9   16   16
CONECT    9   10
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   14   15
CONECT   16   17
CONECT   17   18   18   21
CONECT   18   19
CONECT   19   20   20
CONECT   20   21   57
CONECT   21   22
CONECT   22   23   43   58
CONECT   23   24
CONECT   24   25   41   59
CONECT   25   26   60   61
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   62
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   63
CONECT   34   35   36   37
CONECT   37   38   38   39   40
CONECT   39   64
CONECT   40   65
CONECT   41   42   43   66
CONECT   42   67
CONECT   43   44   68
CONECT   44   69
END

HMDB0240386
     RDKit          3D
Cangrelor
 69 71  0  0  0  0  0  0  0  0999 V2000
   -7.7704    0.8159    2.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6946    0.2283    1.0028 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6953   -0.3139   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857   -1.5385   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -1.6038    0.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465   -0.7841    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    0.2481   -0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.0671   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    2.3354   -1.8737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.6239   -3.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    0.3733   -3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    0.2858   -4.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006    0.4141   -3.1324 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395   -0.9203   -4.8195 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872    1.3445   -5.0867 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.9222    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -0.0909    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.9485    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -1.8429    2.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -1.6126    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.5351    1.9325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    0.1313    2.0202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3748    0.4141    0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    0.4297    0.8689 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5733   -0.1397   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -0.4167    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460    0.2207    0.1098 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2266   -0.4438    0.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    1.8231    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    0.6149   -1.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9268    0.1374   -1.9976 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.1292    0.8892   -3.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -1.5096   -2.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2470    0.5479   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908    1.5464   -1.8000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    1.5982    0.4733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1779   -0.9080   -0.3450 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.2922   -2.0760   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572   -0.4776    0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593   -1.4191   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.1040    2.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2859    0.9435    3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -0.8494    2.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8379   -1.0183    3.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    1.5556    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4848    1.2545    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525   -0.0084    2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    0.5296   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3860   -0.4889   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5879   -2.4370    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373   -1.8034   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024   -2.2280    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    2.3386   -4.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    1.2724   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.2549   -4.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -0.5721   -3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -2.2024    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    1.0493    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    1.5683    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.4630   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -1.1237   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    1.5754    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -1.9965   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   -0.4122    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   -1.6625   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -0.7384    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.7131    3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -1.7954    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.8358    4.3221 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 24 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 18  6  1  0
 43 22  1  0
 21 17  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 20 57  1  0
 22 58  1  1
 24 59  1  1
 25 60  1  0
 25 61  1  0
 29 62  1  0
 33 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  6
 42 67  1  0
 43 68  1  6
 44 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kengreal	HMDB
AR-C69931MX	HMDB
AR C69931MX	HMDB
N(6)-(2-Methylthioethyl)-2-(3,3,3-trifluoropropylthio)-5'-adenylic acid monoanhydride with dichloromethylenebis(phosphonic acid)	HMDB
Cangrelor tetrasodium	HMDB
Kengrexal	HMDB
Cangrelor	MeSH

Chemical Formula

C₁₇H₂₅Cl₂F₃N₅O₁₂P₃S₂

Average Molecular Weight

776.35

Monoisotopic Molecular Weight

774.9483145

IUPAC Name

[dichloro({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl})methyl]phosphonic acid

Traditional Name

cangrelor

CAS Registry Number

163706-06-7

SMILES

CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1

InChI Identifier

InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1

InChI Key

PAEBIVWUMLRPSK-IDTAVKCVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 12075943)

Source

Exogenous

Exogenous (HMDB: HMDB0240386)

Process

Not Available

Role

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	1.21	ALOGPS
logP	-0.56	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.81	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	153.78 m³·mol⁻¹	ChemAxon
Polarizability	62.65 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.366	30932474
DeepCCS	[M-H]-	217.542	30932474
DeepCCS	[M-2H]-	251.254	30932474
DeepCCS	[M+Na]+	225.029	30932474
AllCCS	[M+H]+	229.8	32859911
AllCCS	[M+H-H2O]+	229.8	32859911
AllCCS	[M+NH4]+	229.8	32859911
AllCCS	[M+Na]+	229.7	32859911
AllCCS	[M-H]-	222.9	32859911
AllCCS	[M+Na-2H]-	225.4	32859911
AllCCS	[M+HCOO]-	228.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cangrelor	CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1	5896.7	Standard polar	33892256
Cangrelor	CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1	3979.9	Standard non polar	33892256
Cangrelor	CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1	5209.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cangrelor GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 10V, Positive-QTOF	splash10-000i-1319121300-fe4add501fb3d276178d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 20V, Positive-QTOF	splash10-000b-9137001000-97810c3fd127e0e6e974	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 40V, Positive-QTOF	splash10-000i-6039000000-72a06ef56eecb39276eb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 10V, Negative-QTOF	splash10-0002-9002005100-23242753909b7dd8a7fa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 20V, Negative-QTOF	splash10-0zg0-3279003100-33c425c33553c74ac07b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 40V, Negative-QTOF	splash10-00b9-9184000000-1ada6e8c38bdc0836d66	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 10V, Positive-QTOF	splash10-004i-0000000900-7fe0bcb43e9e4d550a4c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 20V, Positive-QTOF	splash10-004r-0203201900-a759457e18a09debb15e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 40V, Positive-QTOF	splash10-01qd-0149000000-7aee3423dfab924436a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 10V, Negative-QTOF	splash10-0ac0-1000004900-1138e0e5264245096c06	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 20V, Negative-QTOF	splash10-05fr-0100018900-7fef7532fe3f9cb3b925	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cangrelor 40V, Negative-QTOF	splash10-0ab9-6691023800-691af83ad54907362d2b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Unstable angina	12075943	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06441

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8029718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cangrelor

METLIN ID

Not Available

PubChem Compound

9854012

PDB ID

Not Available

ChEBI ID

90841

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

Baker DE, Ingram KT: Cangrelor. Hosp Pharm. 2015 Nov;50(10):922-929. doi: 10.1310/hpj5010-922. Epub 2015 Nov 19. [PubMed:27729681 ]

Showing metabocard for Cangrelor (HMDB0240386)

MOL for HMDB0240386 (Cangrelor)

3D MOL for HMDB0240386 (Cangrelor)

3D SDF for HMDB0240386 (Cangrelor)

3D-SDF for HMDB0240386 (Cangrelor)

PDB for HMDB0240386 (Cangrelor)

3D PDB for HMDB0240386 (Cangrelor)

SMILES for HMDB0240386 (Cangrelor)

INCHI for HMDB0240386 (Cangrelor)

Structure for HMDB0240386 (Cangrelor)

3D Structure for HMDB0240386 (Cangrelor)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra