Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:51:32 UTC

Update Date

2021-09-24 09:51:32 UTC

HMDB ID

HMDB0304449

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-dihydrocoumaroyl-CoA

Description

P-dihydrocoumaroyl-coa is also known as 4-hydroxydihydrocinnamoyl-coa. P-dihydrocoumaroyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). P-dihydrocoumaroyl-coa can be found in a number of food items such as chinese mustard, half-highbush blueberry, muskmelon, and black radish, which makes P-dihydrocoumaroyl-coa a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131517152D          

 64 67  0  0  1  0            999 V2000
   14.5892   17.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7642   16.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   17.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   16.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   17.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   15.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6043   17.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3188   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465   17.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1780   16.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912   16.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3493   18.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7087   19.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   16.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8925   16.9311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8899   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175   17.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0144   19.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1982   17.2086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6461   16.5955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4622   17.3436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7681   20.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9282   18.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7478   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7857   17.9231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1767   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8544   20.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1754   17.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0333   17.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4356   19.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5956   18.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2608   20.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1212   18.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   15.6936    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8899   16.1061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3175   18.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0187   17.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4622   18.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7478   16.1061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.6525   15.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7566   14.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5915   14.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3366   17.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1616   15.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7326   17.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9076   15.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4635   16.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6056   16.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9787   17.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8177   15.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0346   16.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   15.2365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7491   16.5186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3201   16.5186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320   16.9311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9356   16.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4938   16.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4746   17.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4622   16.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6095   17.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 13  1  1  0  0  0
 20  9  1  0  0  0  0
 21  8  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 14  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 11  1  4  0  0  0
 32 20  2  0  0  0  0
 33 10  1  4  0  0  0
 33 28  2  0  0  0  0
 34 15  2  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 35 27  2  0  0  0  0
 36 16  2  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 18  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 23 41  1  6  0  0  0
 25 42  1  1  0  0  0
 43 28  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 19  1  0  0  0  0
 53 29  1  0  0  0  0
 24 54  1  1  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 12  1  0  0  0  0
 59 21  1  0  0  0  0
 19 60  1  6  0  0  0
 23 61  1  1  0  0  0
 24 62  1  1  0  0  0
 25 63  1  1  0  0  0
 29 64  1  6  0  0  0
M  CHG  4  38  -1  39  -1  43  -1  44  -1
M  END

HMDB0304449
     RDKit          3D
p-dihydrocoumaroyl-CoA
 99102  0  0  0  0  0  0  0  0999 V2000
   -0.4743   -0.1419    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -0.0321   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -0.7986   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.5863   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.5221   -2.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -0.9957   -3.8832 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2677   -2.4462   -4.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -0.0004   -5.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -0.8312   -3.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2847   -2.3196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2261   -3.3368   -2.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -2.8768   -3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741   -2.0513   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -0.8221   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -0.6104    1.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0794    0.6543    1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316    0.6476    1.8768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2546    1.3102    1.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3936    2.6605    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4225    3.0075    0.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9555    1.8887   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0181    1.6638   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7687    2.7463   -1.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2731    0.3800   -1.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5349   -0.6362   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4986   -0.4190   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2234    0.8530    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251   -0.7376    2.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2305   -0.8944    3.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -1.5814    1.5104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0034   -2.5190    2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808   -4.1003    1.8914 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5721   -4.2287    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -5.0522    2.3461 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.6290   -4.6705    2.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    1.4432   -1.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3413    2.0182   -0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    2.1424   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    3.5316   -0.5718 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8255    1.5564    0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    2.2886    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    2.4952   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    3.2198    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    4.5681    0.9660 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2347    2.6618    0.9092 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    1.2849    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.1203   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    1.9910   -0.9506 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    1.2319    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401    0.3792    0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2726    1.7093   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454    1.0937    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3420   -0.3663    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985   -1.2557    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7892   -2.6176    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -3.1168    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6138   -4.5039    0.3053 O   0  0  0  0  0  1  0  0  0  0  0  0
   13.1873   -2.2747   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823   -0.9213   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.1720    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.6686    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.1367    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -0.3997   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.7172   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.8869   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.6846   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -0.1872   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    0.0034   -5.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -3.8576   -2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2276   -0.7596   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    0.0202   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774   -0.6865    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    1.2626    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    3.4018    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3271    2.6092   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7730    3.6801   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8165   -1.6337   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866   -1.0360    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7277   -0.2219    4.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849   -2.1396    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4816   -4.3543    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    1.5593   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    2.5745    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    1.6857    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    3.2453    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.5387   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    3.0985   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    0.8954    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    0.6261    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    1.4588   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401    0.0170   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300    2.8268    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572    1.5651   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.3761    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2610    1.5401    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177   -0.8985    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2599   -3.2728    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7836   -2.6969   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5951   -0.2270   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 30 15  1  0
 59 53  1  0
 27 18  1  0
 27 21  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  8 68  1  0
 12 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  1
 17 73  1  1
 19 74  1  0
 23 75  1  0
 23 76  1  0
 25 77  1  0
 28 78  1  1
 29 79  1  0
 30 80  1  6
 35 81  1  0
 36 82  1  6
 37 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  0
 52 95  1  0
 54 96  1  0
 55 97  1  0
 58 98  1  0
 59 99  1  0
M  CHG  4  34  -1  39  -1  44  -1  57  -1
M  END


  Mrv1533007131517152D          

 64 67  0  0  1  0            999 V2000
   14.5892   17.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7642   16.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   17.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   16.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   17.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   15.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6043   17.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3188   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465   17.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1780   16.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912   16.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3493   18.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7087   19.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   16.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8925   16.9311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8899   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175   17.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0144   19.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1982   17.2086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6461   16.5955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4622   17.3436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7681   20.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9282   18.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7478   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7857   17.9231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1767   16.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8544   20.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1754   17.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0333   17.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4356   19.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5956   18.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2608   20.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1212   18.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   15.6936    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8899   16.1061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3175   18.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0187   17.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4622   18.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7478   16.1061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.6525   15.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7566   14.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5915   14.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3366   17.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1616   15.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7326   17.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9076   15.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4635   16.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6056   16.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9787   17.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8177   15.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0346   16.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   15.2365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7491   16.5186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3201   16.5186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320   16.9311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9356   16.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4938   16.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4746   17.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4622   16.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6095   17.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 13  1  1  0  0  0
 20  9  1  0  0  0  0
 21  8  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30 14  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 11  1  4  0  0  0
 32 20  2  0  0  0  0
 33 10  1  4  0  0  0
 33 28  2  0  0  0  0
 34 15  2  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 35 27  2  0  0  0  0
 36 16  2  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 18  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 23 41  1  6  0  0  0
 25 42  1  1  0  0  0
 43 28  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 19  1  0  0  0  0
 53 29  1  0  0  0  0
 24 54  1  1  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 12  1  0  0  0  0
 59 21  1  0  0  0  0
 19 60  1  6  0  0  0
 23 61  1  1  0  0  0
 24 62  1  1  0  0  0
 25 63  1  1  0  0  0
 29 64  1  6  0  0  0
M  CHG  4  38  -1  39  -1  43  -1  44  -1
M  END
> <DATABASE_ID>
HMDB0304449

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCC1=CC=C([O-])C=C1)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/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1

> <INCHI_KEY>
KGYNXBHEANIYOS-FUEUKBNZSA-J

> <FORMULA>
C30H40N7O18P3S

> <MOLECULAR_WEIGHT>
911.66

> <EXACT_MASS>
911.138533964

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
82.36135178527338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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 phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-2.310894283636212

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8950665196657317

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8199610058495637

> <JCHEM_PKA_STRONGEST_BASIC>
4.8971798829053625

> <JCHEM_POLAR_SURFACE_AREA>
402.1600000000001

> <JCHEM_REFRACTIVITY>
235.08440000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304449
     RDKit          3D
p-dihydrocoumaroyl-CoA
 99102  0  0  0  0  0  0  0  0999 V2000
   -0.4743   -0.1419    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -0.0321   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -0.7986   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.5863   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.5221   -2.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -0.9957   -3.8832 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2677   -2.4462   -4.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -0.0004   -5.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -0.8312   -3.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2847   -2.3196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2261   -3.3368   -2.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -2.8768   -3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741   -2.0513   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -0.8221   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -0.6104    1.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0794    0.6543    1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316    0.6476    1.8768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2546    1.3102    1.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3936    2.6605    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4225    3.0075    0.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9555    1.8887   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0181    1.6638   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7687    2.7463   -1.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2731    0.3800   -1.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5349   -0.6362   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4986   -0.4190   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2234    0.8530    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251   -0.7376    2.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2305   -0.8944    3.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -1.5814    1.5104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0034   -2.5190    2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808   -4.1003    1.8914 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5721   -4.2287    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -5.0522    2.3461 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.6290   -4.6705    2.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    1.4432   -1.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3413    2.0182   -0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    2.1424   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    3.5316   -0.5718 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8255    1.5564    0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    2.2886    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    2.4952   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    3.2198    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    4.5681    0.9660 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2347    2.6618    0.9092 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    1.2849    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.1203   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    1.9910   -0.9506 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    1.2319    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401    0.3792    0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2726    1.7093   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454    1.0937    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3420   -0.3663    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985   -1.2557    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7892   -2.6176    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -3.1168    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6138   -4.5039    0.3053 O   0  0  0  0  0  1  0  0  0  0  0  0
   13.1873   -2.2747   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823   -0.9213   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.1720    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.6686    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.1367    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -0.3997   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.7172   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.8869   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.6846   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -0.1872   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    0.0034   -5.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -3.8576   -2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2276   -0.7596   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    0.0202   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774   -0.6865    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    1.2626    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    3.4018    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3271    2.6092   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7730    3.6801   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8165   -1.6337   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866   -1.0360    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7277   -0.2219    4.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849   -2.1396    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4816   -4.3543    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    1.5593   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    2.5745    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    1.6857    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    3.2453    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.5387   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    3.0985   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    0.8954    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    0.6261    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    1.4588   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401    0.0170   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300    2.8268    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572    1.5651   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.3761    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2610    1.5401    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177   -0.8985    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2599   -3.2728    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7836   -2.6969   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5951   -0.2270   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 30 15  1  0
 59 53  1  0
 27 18  1  0
 27 21  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  8 68  1  0
 12 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  1
 17 73  1  1
 19 74  1  0
 23 75  1  0
 23 76  1  0
 25 77  1  0
 28 78  1  1
 29 79  1  0
 30 80  1  6
 35 81  1  0
 36 82  1  6
 37 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  0
 52 95  1  0
 54 96  1  0
 55 97  1  0
 58 98  1  0
 59 99  1  0
M  CHG  4  34  -1  39  -1  44  -1  57  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      27.233  32.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.693  30.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.458  32.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.792  30.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.125  32.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.124  31.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.458  29.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.459  31.605   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.795  32.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.128  31.605   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.794  31.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.460  32.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.799  30.835   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.797  30.835   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.585  34.905   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.656  36.197   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.792  31.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.124  30.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.133  31.605   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.461  31.605   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.793  32.375   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.094  36.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.570  32.123   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.539  30.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.130  32.375   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.500  37.341   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.933  35.183   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.796  31.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.800  33.456   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.463  31.605   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      42.661  38.873   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      17.127  32.375   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      22.462  32.375   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      43.746  36.436   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      42.179  34.278   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      39.687  37.341   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      39.426  34.863   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       3.791  29.295   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0      18.461  30.065   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0      11.793  33.915   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      41.101  31.962   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.130  33.915   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      23.796  30.065   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      36.685  29.586   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      38.746  27.297   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      36.571  27.411   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      32.362  32.168   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      33.902  29.501   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      31.234  32.168   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      29.694  29.501   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      34.465  31.605   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      29.131  31.605   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      37.294  33.136   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      38.860  29.472   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      31.798  30.065   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0      37.715  28.441   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      33.132  30.835   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0      30.464  30.835   0.000  0.00  0.00           P+0
HETATM   59  S   UNK     0      13.126  31.605   0.000  0.00  0.00           S+0
HETATM   60  H   UNK     0      37.213  30.067   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      40.122  30.685   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      38.219  32.485   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      25.130  30.835   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      40.338  33.537   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2   30                                                            
CONECT    3    6   17                                                       
CONECT    4    7   17                                                       
CONECT    5    8   17                                                       
CONECT    6    3   18                                                       
CONECT    7    4   18                                                       
CONECT    8    5   21                                                       
CONECT    9   10   20                                                       
CONECT   10    9   33                                                       
CONECT   11   12   32                                                       
CONECT   12   11   59                                                       
CONECT   13   19   51                                                       
CONECT   14   30   52                                                       
CONECT   15   34   35                                                       
CONECT   16   36   37                                                       
CONECT   17    3    4    5                                                  
CONECT   18    6    7   38                                                  
CONECT   19   13   24   53   60                                             
CONECT   20    9   32   39                                                  
CONECT   21    8   40   59                                                  
CONECT   22   26   27   36                                                  
CONECT   23   24   29   41   61                                             
CONECT   24   19   23   54   62                                             
CONECT   25   28   30   42   63                                             
CONECT   26   22   31   34                                                  
CONECT   27   22   35   37                                                  
CONECT   28   25   33   43                                                  
CONECT   29   23   37   53   64                                             
CONECT   30    1    2   14   25                                             
CONECT   31   26                                                            
CONECT   32   11   20                                                       
CONECT   33   10   28                                                       
CONECT   34   15   26                                                       
CONECT   35   15   27                                                       
CONECT   36   16   22                                                       
CONECT   37   16   27   29                                                  
CONECT   38   18                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
CONECT   43   28                                                            
CONECT   44   56                                                            
CONECT   45   56                                                            
CONECT   46   56                                                            
CONECT   47   57                                                            
CONECT   48   57                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   13   57                                                       
CONECT   52   14   58                                                       
CONECT   53   19   29                                                       
CONECT   54   24   56                                                       
CONECT   55   57   58                                                       
CONECT   56   44   45   46   54                                             
CONECT   57   47   48   51   55                                             
CONECT   58   49   50   52   55                                             
CONECT   59   12   21                                                       
CONECT   60   19                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

COMPND    HMDB0304449
HETATM    1  C1  UNL     1      -0.474  -0.142   0.729  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.199  -0.032  -0.755  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.036  -0.799  -1.086  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.405  -0.586  -1.542  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.195  -0.522  -2.885  1.00  0.00           O  
HETATM    6  P1  UNL     1      -2.427  -0.996  -3.883  1.00  0.00           P  
HETATM    7  O2  UNL     1      -2.268  -2.446  -4.291  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.561  -0.000  -5.259  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.899  -0.831  -3.072  1.00  0.00           O  
HETATM   10  P2  UNL     1      -4.270  -2.285  -2.320  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.226  -3.337  -2.452  1.00  0.00           O  
HETATM   12  O6  UNL     1      -5.692  -2.877  -3.068  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.674  -2.051  -0.690  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.230  -0.822  -0.447  1.00  0.00           C  
HETATM   15  C6  UNL     1      -5.570  -0.610   1.012  1.00  0.00           C  
HETATM   16  O8  UNL     1      -6.079   0.654   1.127  1.00  0.00           O  
HETATM   17  C7  UNL     1      -7.232   0.648   1.877  1.00  0.00           C  
HETATM   18  N1  UNL     1      -8.255   1.310   1.121  1.00  0.00           N  
HETATM   19  C8  UNL     1      -8.394   2.661   1.118  1.00  0.00           C  
HETATM   20  N2  UNL     1      -9.423   3.008   0.328  1.00  0.00           N  
HETATM   21  C9  UNL     1      -9.956   1.889  -0.185  1.00  0.00           C  
HETATM   22  C10 UNL     1     -11.018   1.664  -1.053  1.00  0.00           C  
HETATM   23  N3  UNL     1     -11.769   2.746  -1.566  1.00  0.00           N  
HETATM   24  N4  UNL     1     -11.273   0.380  -1.362  1.00  0.00           N  
HETATM   25  C11 UNL     1     -10.535  -0.636  -0.856  1.00  0.00           C  
HETATM   26  N5  UNL     1      -9.499  -0.419  -0.010  1.00  0.00           N  
HETATM   27  C12 UNL     1      -9.223   0.853   0.314  1.00  0.00           C  
HETATM   28  C13 UNL     1      -7.525  -0.738   2.304  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.231  -0.894   3.673  1.00  0.00           O  
HETATM   30  C14 UNL     1      -6.588  -1.581   1.510  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.003  -2.519   2.370  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.281  -4.100   1.891  1.00  0.00           P  
HETATM   33  O11 UNL     1      -6.572  -4.229   0.418  1.00  0.00           O  
HETATM   34  O12 UNL     1      -4.936  -5.052   2.346  1.00  0.00           O1-
HETATM   35  O13 UNL     1      -7.629  -4.671   2.751  1.00  0.00           O  
HETATM   36  C15 UNL     1      -0.103   1.443  -1.087  1.00  0.00           C  
HETATM   37  O14 UNL     1      -1.341   2.018  -0.730  1.00  0.00           O  
HETATM   38  C16 UNL     1       0.972   2.142  -0.414  1.00  0.00           C  
HETATM   39  O15 UNL     1       1.107   3.532  -0.572  1.00  0.00           O1-
HETATM   40  N6  UNL     1       1.826   1.556   0.333  1.00  0.00           N  
HETATM   41  C17 UNL     1       2.902   2.289   1.002  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.022   2.495  -0.000  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.128   3.220   0.636  1.00  0.00           C  
HETATM   44  O16 UNL     1       4.989   4.568   0.966  1.00  0.00           O1-
HETATM   45  N7  UNL     1       6.235   2.662   0.909  1.00  0.00           N  
HETATM   46  C20 UNL     1       6.489   1.285   0.620  1.00  0.00           C  
HETATM   47  C21 UNL     1       7.067   1.120  -0.762  1.00  0.00           C  
HETATM   48  S1  UNL     1       8.658   1.991  -0.951  1.00  0.00           S  
HETATM   49  C22 UNL     1       9.905   1.232   0.110  1.00  0.00           C  
HETATM   50  O17 UNL     1       9.540   0.379   0.856  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.273   1.709  -0.012  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.245   1.094   0.940  1.00  0.00           C  
HETATM   53  C25 UNL     1      12.342  -0.366   0.823  1.00  0.00           C  
HETATM   54  C26 UNL     1      11.699  -1.256   1.669  1.00  0.00           C  
HETATM   55  C27 UNL     1      11.789  -2.618   1.495  1.00  0.00           C  
HETATM   56  C28 UNL     1      12.530  -3.117   0.469  1.00  0.00           C  
HETATM   57  O18 UNL     1      12.614  -4.504   0.305  1.00  0.00           O1-
HETATM   58  C29 UNL     1      13.187  -2.275  -0.394  1.00  0.00           C  
HETATM   59  C30 UNL     1      13.082  -0.921  -0.204  1.00  0.00           C  
HETATM   60  H1  UNL     1      -1.589  -0.172   0.903  1.00  0.00           H  
HETATM   61  H2  UNL     1      -0.093   0.669   1.337  1.00  0.00           H  
HETATM   62  H3  UNL     1      -0.133  -1.137   1.137  1.00  0.00           H  
HETATM   63  H4  UNL     1       1.505  -0.400  -2.028  1.00  0.00           H  
HETATM   64  H5  UNL     1       1.826  -0.717  -0.316  1.00  0.00           H  
HETATM   65  H6  UNL     1       0.811  -1.887  -1.205  1.00  0.00           H  
HETATM   66  H7  UNL     1      -1.388  -1.685  -1.274  1.00  0.00           H  
HETATM   67  H8  UNL     1      -2.339  -0.187  -1.158  1.00  0.00           H  
HETATM   68  H9  UNL     1      -3.459   0.003  -5.639  1.00  0.00           H  
HETATM   69  H10 UNL     1      -5.681  -3.858  -2.970  1.00  0.00           H  
HETATM   70  H11 UNL     1      -6.228  -0.760  -0.981  1.00  0.00           H  
HETATM   71  H12 UNL     1      -4.657   0.020  -0.814  1.00  0.00           H  
HETATM   72  H13 UNL     1      -4.677  -0.687   1.674  1.00  0.00           H  
HETATM   73  H14 UNL     1      -7.010   1.263   2.800  1.00  0.00           H  
HETATM   74  H15 UNL     1      -7.803   3.402   1.648  1.00  0.00           H  
HETATM   75  H16 UNL     1     -12.327   2.609  -2.419  1.00  0.00           H  
HETATM   76  H17 UNL     1     -11.773   3.680  -1.108  1.00  0.00           H  
HETATM   77  H18 UNL     1     -10.817  -1.634  -1.163  1.00  0.00           H  
HETATM   78  H19 UNL     1      -8.587  -1.036   2.210  1.00  0.00           H  
HETATM   79  H20 UNL     1      -7.728  -0.222   4.208  1.00  0.00           H  
HETATM   80  H21 UNL     1      -7.085  -2.140   0.688  1.00  0.00           H  
HETATM   81  H22 UNL     1      -8.482  -4.354   2.311  1.00  0.00           H  
HETATM   82  H23 UNL     1      -0.009   1.559  -2.192  1.00  0.00           H  
HETATM   83  H24 UNL     1      -1.196   2.574   0.090  1.00  0.00           H  
HETATM   84  H25 UNL     1       3.261   1.686   1.851  1.00  0.00           H  
HETATM   85  H26 UNL     1       2.509   3.245   1.371  1.00  0.00           H  
HETATM   86  H27 UNL     1       4.343   1.539  -0.417  1.00  0.00           H  
HETATM   87  H28 UNL     1       3.649   3.099  -0.869  1.00  0.00           H  
HETATM   88  H29 UNL     1       7.273   0.895   1.352  1.00  0.00           H  
HETATM   89  H30 UNL     1       5.629   0.626   0.785  1.00  0.00           H  
HETATM   90  H31 UNL     1       6.399   1.459  -1.566  1.00  0.00           H  
HETATM   91  H32 UNL     1       7.240   0.017  -0.927  1.00  0.00           H  
HETATM   92  H33 UNL     1      11.330   2.827   0.131  1.00  0.00           H  
HETATM   93  H34 UNL     1      11.657   1.565  -1.067  1.00  0.00           H  
HETATM   94  H35 UNL     1      11.925   1.376   1.970  1.00  0.00           H  
HETATM   95  H36 UNL     1      13.261   1.540   0.778  1.00  0.00           H  
HETATM   96  H37 UNL     1      11.118  -0.898   2.515  1.00  0.00           H  
HETATM   97  H38 UNL     1      11.260  -3.273   2.192  1.00  0.00           H  
HETATM   98  H39 UNL     1      13.784  -2.697  -1.218  1.00  0.00           H  
HETATM   99  H40 UNL     1      13.595  -0.227  -0.874  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    4   36
CONECT    3   63   64   65
CONECT    4    5   66   67
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   68
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   69
CONECT   13   14
CONECT   14   15   70   71
CONECT   15   16   30   72
CONECT   16   17
CONECT   17   18   28   73
CONECT   18   19   27
CONECT   19   20   20   74
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   75   76
CONECT   24   25   25
CONECT   25   26   77
CONECT   26   27   27
CONECT   28   29   30   78
CONECT   29   79
CONECT   30   31   80
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   35   81
CONECT   36   37   38   82
CONECT   37   83
CONECT   38   39   40   40
CONECT   40   41
CONECT   41   42   84   85
CONECT   42   43   86   87
CONECT   43   44   45   45
CONECT   45   46
CONECT   46   47   88   89
CONECT   47   48   90   91
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   92   93
CONECT   52   53   94   95
CONECT   53   54   54   59
CONECT   54   55   96
CONECT   55   56   56   97
CONECT   56   57   58
CONECT   58   59   59   98
CONECT   59   99
END

HMDB0304449
     RDKit          3D
p-dihydrocoumaroyl-CoA
 99102  0  0  0  0  0  0  0  0999 V2000
   -0.4743   -0.1419    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -0.0321   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -0.7986   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.5863   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.5221   -2.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -0.9957   -3.8832 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2677   -2.4462   -4.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -0.0004   -5.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -0.8312   -3.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -2.2847   -2.3196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2261   -3.3368   -2.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -2.8768   -3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741   -2.0513   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -0.8221   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5704   -0.6104    1.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0794    0.6543    1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316    0.6476    1.8768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2546    1.3102    1.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3936    2.6605    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4225    3.0075    0.3282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9555    1.8887   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0181    1.6638   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7687    2.7463   -1.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2731    0.3800   -1.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5349   -0.6362   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4986   -0.4190   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2234    0.8530    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251   -0.7376    2.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2305   -0.8944    3.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -1.5814    1.5104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0034   -2.5190    2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808   -4.1003    1.8914 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5721   -4.2287    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -5.0522    2.3461 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.6290   -4.6705    2.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    1.4432   -1.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3413    2.0182   -0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    2.1424   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    3.5316   -0.5718 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8255    1.5564    0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    2.2886    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    2.4952   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    3.2198    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    4.5681    0.9660 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2347    2.6618    0.9092 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    1.2849    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.1203   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    1.9910   -0.9506 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    1.2319    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401    0.3792    0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2726    1.7093   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454    1.0937    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3420   -0.3663    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985   -1.2557    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7892   -2.6176    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -3.1168    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6138   -4.5039    0.3053 O   0  0  0  0  0  1  0  0  0  0  0  0
   13.1873   -2.2747   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823   -0.9213   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.1720    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.6686    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.1367    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -0.3997   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -0.7172   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.8869   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.6846   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -0.1872   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    0.0034   -5.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -3.8576   -2.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2276   -0.7596   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    0.0202   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774   -0.6865    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    1.2626    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    3.4018    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3271    2.6092   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7730    3.6801   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8165   -1.6337   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866   -1.0360    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7277   -0.2219    4.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849   -2.1396    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4816   -4.3543    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    1.5593   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    2.5745    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    1.6857    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    3.2453    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.5387   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    3.0985   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    0.8954    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    0.6261    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    1.4588   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401    0.0170   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300    2.8268    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572    1.5651   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.3761    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2610    1.5401    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177   -0.8985    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2599   -3.2728    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7836   -2.6969   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5951   -0.2270   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 30 15  1  0
 59 53  1  0
 27 18  1  0
 27 21  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  8 68  1  0
 12 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  1
 17 73  1  1
 19 74  1  0
 23 75  1  0
 23 76  1  0
 25 77  1  0
 28 78  1  1
 29 79  1  0
 30 80  1  6
 35 81  1  0
 36 82  1  6
 37 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  0
 52 95  1  0
 54 96  1  0
 55 97  1  0
 58 98  1  0
 59 99  1  0
M  CHG  4  34  -1  39  -1  44  -1  57  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidic acid	Generator
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulphanyl}ethyl)carboximidato]ethyl}butanecarboximidate	Generator
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulphanyl}ethyl)carboximidato]ethyl}butanecarboximidic acid	Generator
4-Hydroxydihydrocinnamoyl-CoA	MetaCyc
P-Dihydrocoumaroyl-CoA	MetaCyc

Chemical Formula

C₃₀H₄₀N₇O₁₈P₃S

Average Molecular Weight

911.66

Monoisotopic Molecular Weight

911.138533964

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCC1=CC=C([O-])C=C1)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/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1

InChI Key

KGYNXBHEANIYOS-FUEUKBNZSA-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 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl phosphate
Monocyclic benzene moiety
Fatty amide
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Benzenoid
Pyrimidine
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carbothioic s-ester
Thiocarboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Sulfenyl compound
Organoheterocyclic compound
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Alcohol
Amine
Carbonyl group
Organic nitrogen compound
Organosulfur compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304449)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	0.74	ALOGPS
logP	-2.3	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.9	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	402.16 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	235.08 m³·mol⁻¹	ChemAxon
Polarizability	82.36 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	262.419	32859911
AllCCS	[M+H-H2O]+	262.879	32859911
AllCCS	[M+Na]+	261.794	32859911
AllCCS	[M+NH4]+	261.941	32859911
AllCCS	[M-H]-	266.334	32859911
AllCCS	[M+Na-2H]-	270.672	32859911
AllCCS	[M+HCOO]-	275.466	32859911
DeepCCS	[M-2H]-	284.007	30932474
DeepCCS	[M+Na]+	258.335	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1314 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.8 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1590.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	166.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	106.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	392.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	471.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	585.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	734.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	519.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	772.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	150.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	267.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031081

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for p-dihydrocoumaroyl-CoA (HMDB0304449)

MOL for HMDB0304449 (p-dihydrocoumaroyl-CoA)

3D MOL for HMDB0304449 (p-dihydrocoumaroyl-CoA)

3D SDF for HMDB0304449 (p-dihydrocoumaroyl-CoA)

3D-SDF for HMDB0304449 (p-dihydrocoumaroyl-CoA)

PDB for HMDB0304449 (p-dihydrocoumaroyl-CoA)

3D PDB for HMDB0304449 (p-dihydrocoumaroyl-CoA)

SMILES for HMDB0304449 (p-dihydrocoumaroyl-CoA)

INCHI for HMDB0304449 (p-dihydrocoumaroyl-CoA)

Structure for HMDB0304449 (p-dihydrocoumaroyl-CoA)

3D Structure for HMDB0304449 (p-dihydrocoumaroyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices