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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 12:48:29 UTC

Update Date

2022-03-07 02:49:32 UTC

HMDB ID

HMDB0006508

Secondary Accession Numbers

HMDB06508

Metabolite Identification

Common Name

Retinoyl CoA

Description

Retinoyl CoA belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review very few articles have been published on Retinoyl CoA.

Structure

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


  Mrv0541 02231220412D          

 69 72  0  0  1  0            999 V2000
   13.6667   -8.8473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736   -8.6758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0536   -8.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3391   -8.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8092   -7.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6297   -8.0083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5106   -9.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3311   -9.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0867   -9.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8012   -8.8153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6246   -8.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0536   -7.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1817   -7.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6246   -7.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5549   -9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3391   -7.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6411   -9.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967   -7.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101   -8.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9886   -7.5668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -8.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1602   -6.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7957   -7.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3948  -10.3069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.1484  -10.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7303   -9.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0592  -11.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2347  -11.4629    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.3209  -12.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0552  -11.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4142  -11.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5012  -19.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4149  -18.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0823  -18.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9961  -17.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635  -17.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5773  -16.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2448  -15.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1585  -14.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8259  -14.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7397  -13.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535  -12.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9192  -13.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602  -13.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5797  -14.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4048  -14.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2424  -17.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8337  -20.1158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680  -22.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355  -21.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543  -22.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144  -21.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892  -21.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2525  -21.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199  -20.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777  -21.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4988  -21.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6566  -21.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8314  -21.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103  -21.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6736  -21.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868  -23.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469  -22.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4079  -23.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1499  -20.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294  -21.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332  -22.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4126  -20.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5704  -20.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 52 49  1  0  0  0  0
 53 50  2  0  0  0  0
 62 51  1  0  0  0  0
 64 51  1  0  0  0  0
 63 52  1  0  0  0  0
 65 52  1  0  0  0  0
 66 52  1  0  0  0  0
 58 53  1  0  0  0  0
 57 54  2  0  0  0  0
 55 54  1  0  0  0  0
 61 55  2  0  0  0  0
 60 56  1  0  0  0  0
 59 56  2  0  0  0  0
 59 57  1  0  0  0  0
 68 57  1  0  0  0  0
 60 58  2  0  0  0  0
 69 58  1  0  0  0  0
 67 62  1  0  0  0  0
 67 63  1  0  0  0  0
 48 55  1  0  0  0  0
M  END

HMDB0006508
     RDKit          3D
Retinoyl CoA
131134  0  0  0  0  0  0  0  0999 V2000
   -4.2425   -6.2754   -2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -4.7905   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -4.2370   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -5.1316   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.7710    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -5.7919    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -7.1832    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -5.4052    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -6.2387    2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -5.9503    3.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -5.6437    4.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -6.5273    5.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -4.3309    4.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -3.7274    5.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -4.3089    6.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.9739    6.2009 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.4047    5.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -0.8112    4.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.3696    3.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -1.2995    2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599   -0.7173    3.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -1.7988    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8399    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    0.3664    0.9576 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    1.3657    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    1.2093    1.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    2.6116    2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    2.6369    1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    3.8256    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964    5.0595    2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    3.7911    1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    3.8145    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    4.8883   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    4.8373   -2.1563 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4135    3.4523   -2.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    5.9432   -2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    5.2773   -2.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    3.8934   -3.3699 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9583    3.5939   -4.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    2.5709   -2.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    4.1210   -3.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    3.5440   -4.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    3.6827   -4.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7114    3.1227   -3.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    4.0234   -2.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8789    4.5772   -1.3472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    3.8107   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    4.5810    0.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    5.8575    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    7.0494    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    7.0548    2.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    8.1655    0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    8.1343   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    6.9776   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    5.8366   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    4.9926   -3.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8293    4.3474   -4.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    5.1338   -4.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7993    5.5826   -5.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    7.0233   -5.8972 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9780    7.9525   -6.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    7.8292   -4.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    6.7516   -6.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -2.8205   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -2.7754   -2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -2.0894   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -2.0365   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -2.9518   -3.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -4.0024   -3.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -6.8705   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671   -6.4936   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529   -6.4992   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -6.1767   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -3.7631    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -7.8204    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -7.6652   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -7.1365    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -4.3306    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -7.3215    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -7.0942    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -6.2693    5.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -6.5713    6.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109   -7.5850    4.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -3.7068    4.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -0.5730    6.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -2.1643    6.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.3060    4.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -0.6641    4.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -1.8481    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -2.6710    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110   -2.2988    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220412D          

 69 72  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0006508

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H62N7O17P3S/c1-25(13-14-28-27(3)12-9-16-40(28,4)5)10-8-11-26(2)20-31(50)69-19-18-43-30(49)15-17-44-38(53)35(52)41(6,7)22-62-68(59,60)65-67(57,58)61-21-29-34(64-66(54,55)56)33(51)39(63-29)48-24-47-32-36(42)45-23-46-37(32)48/h8,10-11,13-14,20,23-24,29,33-35,39,51-52H,9,12,15-19,21-22H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b11-8+,14-13+,25-10+,26-20+/t29-,33-,34-,35?,39-/m1/s1

> <INCHI_KEY>
GREHPZMOJNYZIO-QXBAZQDESA-N

> <FORMULA>
C41H62N7O17P3S

> <MOLECULAR_WEIGHT>
1049.954

> <EXACT_MASS>
1049.313573819

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
101.44141744643787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
-1.5041641112996842

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.678771179858151

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
257.35510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006508
     RDKit          3D
Retinoyl CoA
131134  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      25.511 -16.515   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      27.017 -16.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.367 -15.484   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.033 -16.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.644 -14.788   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.175 -14.949   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      23.353 -17.761   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      24.885 -17.922   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      28.162 -17.225   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      29.496 -16.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.699 -15.484   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      24.367 -13.944   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      30.206 -13.804   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      21.699 -13.944   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      30.902 -17.082   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.033 -13.174   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.063 -18.613   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      26.874 -13.454   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      20.366 -16.254   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      31.712 -14.125   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      31.392 -15.631   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      32.032 -12.618   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      33.219 -14.445   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      32.470 -19.240   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      33.877 -19.866   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      33.097 -17.833   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      31.844 -20.646   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      34.038 -21.397   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      34.199 -22.929   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      35.570 -21.237   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      32.507 -21.559   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      28.936 -36.645   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.774 -35.113   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      30.020 -34.208   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      29.859 -32.676   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.105 -31.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.944 -30.239   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      32.190 -29.334   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      32.029 -27.803   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.275 -26.897   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.114 -25.366   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.953 -23.834   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.583 -25.527   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.646 -25.205   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      34.682 -27.524   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      30.622 -27.176   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      28.452 -32.050   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      27.690 -37.549   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      15.994 -41.102   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.240 -40.196   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.155 -42.633   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.587 -40.475   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.647 -40.823   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.605 -39.986   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.850 -39.081   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.545 -39.639   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.198 -39.360   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.892 -39.918   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.952 -40.265   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.299 -40.544   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      29.257 -39.708   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      14.909 -43.538   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.341 -41.380   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.561 -43.259   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.213 -39.068   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.682 -39.229   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.502 -42.912   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      25.037 -37.828   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      19.731 -38.386   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   55                                                       
CONECT   49   50   51   52                                                  
CONECT   50   49   53                                                       
CONECT   51   49   62   64                                                  
CONECT   52   49   63   65   66                                             
CONECT   53   50   58                                                       
CONECT   54   57   55                                                       
CONECT   55   54   61   48                                                  
CONECT   56   60   59                                                       
CONECT   57   54   59   68                                                  
CONECT   58   53   60   69                                                  
CONECT   59   56   57                                                       
CONECT   60   56   58                                                       
CONECT   61   55                                                            
CONECT   62   51   67                                                       
CONECT   63   52   67                                                       
CONECT   64   51                                                            
CONECT   65   52                                                            
CONECT   66   52                                                            
CONECT   67   62   63                                                       
CONECT   68   57                                                            
CONECT   69   58                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

COMPND    HMDB0006508
HETATM    1  C1  UNL     1      -4.242  -6.275  -2.085  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.940  -4.791  -2.245  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.978  -4.237  -1.544  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.254  -5.132  -0.639  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.273  -4.771   0.150  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.664  -5.792   0.980  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.107  -7.183   1.006  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.333  -5.405   1.768  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.050  -6.239   2.637  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.881  -5.950   3.531  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.796  -5.644   4.516  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.687  -6.527   5.306  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.907  -4.331   4.838  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.751  -3.727   5.777  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.677  -4.309   6.398  1.00  0.00           O  
HETATM   16  S1  UNL     1       3.514  -1.974   6.201  1.00  0.00           S  
HETATM   17  C15 UNL     1       1.899  -1.405   5.771  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.573  -0.811   4.479  1.00  0.00           C  
HETATM   19  N1  UNL     1       1.972  -1.370   3.238  1.00  0.00           N  
HETATM   20  C17 UNL     1       3.336  -1.300   2.851  1.00  0.00           C  
HETATM   21  O2  UNL     1       4.160  -0.717   3.665  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.922  -1.799   1.623  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.237  -0.840   0.537  1.00  0.00           C  
HETATM   24  N2  UNL     1       4.886   0.366   0.958  1.00  0.00           N  
HETATM   25  C20 UNL     1       4.202   1.366   1.662  1.00  0.00           C  
HETATM   26  O3  UNL     1       2.960   1.209   1.910  1.00  0.00           O  
HETATM   27  C21 UNL     1       4.792   2.612   2.156  1.00  0.00           C  
HETATM   28  O4  UNL     1       6.130   2.637   1.785  1.00  0.00           O  
HETATM   29  C22 UNL     1       4.057   3.826   1.608  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.696   5.060   2.188  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.610   3.791   1.976  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.279   3.814   0.105  1.00  0.00           C  
HETATM   33  O5  UNL     1       3.651   4.888  -0.477  1.00  0.00           O  
HETATM   34  P1  UNL     1       3.968   4.837  -2.156  1.00  0.00           P  
HETATM   35  O6  UNL     1       4.413   3.452  -2.529  1.00  0.00           O  
HETATM   36  O7  UNL     1       5.178   5.943  -2.560  1.00  0.00           O  
HETATM   37  O8  UNL     1       2.542   5.277  -2.942  1.00  0.00           O  
HETATM   38  P2  UNL     1       1.676   3.893  -3.370  1.00  0.00           P  
HETATM   39  O9  UNL     1       1.958   3.594  -4.839  1.00  0.00           O  
HETATM   40  O10 UNL     1       2.199   2.571  -2.466  1.00  0.00           O  
HETATM   41  O11 UNL     1       0.013   4.121  -3.173  1.00  0.00           O  
HETATM   42  C26 UNL     1      -0.629   3.544  -4.237  1.00  0.00           C  
HETATM   43  C27 UNL     1      -2.123   3.683  -4.190  1.00  0.00           C  
HETATM   44  O12 UNL     1      -2.711   3.123  -3.094  1.00  0.00           O  
HETATM   45  C28 UNL     1      -3.561   4.023  -2.481  1.00  0.00           C  
HETATM   46  N3  UNL     1      -2.879   4.577  -1.347  1.00  0.00           N  
HETATM   47  C29 UNL     1      -2.185   3.811  -0.466  1.00  0.00           C  
HETATM   48  N4  UNL     1      -1.656   4.581   0.492  1.00  0.00           N  
HETATM   49  C30 UNL     1      -1.996   5.857   0.257  1.00  0.00           C  
HETATM   50  C31 UNL     1      -1.728   7.049   0.916  1.00  0.00           C  
HETATM   51  N5  UNL     1      -0.945   7.055   2.089  1.00  0.00           N  
HETATM   52  N6  UNL     1      -2.248   8.166   0.373  1.00  0.00           N  
HETATM   53  C32 UNL     1      -2.990   8.134  -0.752  1.00  0.00           C  
HETATM   54  N7  UNL     1      -3.235   6.978  -1.368  1.00  0.00           N  
HETATM   55  C33 UNL     1      -2.759   5.837  -0.896  1.00  0.00           C  
HETATM   56  C34 UNL     1      -3.911   4.993  -3.560  1.00  0.00           C  
HETATM   57  O13 UNL     1      -4.829   4.347  -4.422  1.00  0.00           O  
HETATM   58  C35 UNL     1      -2.561   5.134  -4.249  1.00  0.00           C  
HETATM   59  O14 UNL     1      -2.799   5.583  -5.543  1.00  0.00           O  
HETATM   60  P3  UNL     1      -2.010   7.023  -5.897  1.00  0.00           P  
HETATM   61  O15 UNL     1      -2.978   7.952  -6.622  1.00  0.00           O  
HETATM   62  O16 UNL     1      -1.515   7.829  -4.498  1.00  0.00           O  
HETATM   63  O17 UNL     1      -0.711   6.752  -6.941  1.00  0.00           O  
HETATM   64  C36 UNL     1      -2.585  -2.821  -1.625  1.00  0.00           C  
HETATM   65  C37 UNL     1      -1.122  -2.775  -2.065  1.00  0.00           C  
HETATM   66  C38 UNL     1      -2.727  -2.089  -0.319  1.00  0.00           C  
HETATM   67  C39 UNL     1      -3.407  -2.037  -2.645  1.00  0.00           C  
HETATM   68  C40 UNL     1      -3.791  -2.952  -3.782  1.00  0.00           C  
HETATM   69  C41 UNL     1      -4.747  -4.002  -3.205  1.00  0.00           C  
HETATM   70  H1  UNL     1      -3.346  -6.870  -2.319  1.00  0.00           H  
HETATM   71  H2  UNL     1      -4.667  -6.494  -1.107  1.00  0.00           H  
HETATM   72  H3  UNL     1      -5.053  -6.499  -2.828  1.00  0.00           H  
HETATM   73  H4  UNL     1      -2.535  -6.177  -0.611  1.00  0.00           H  
HETATM   74  H5  UNL     1      -0.947  -3.763   0.175  1.00  0.00           H  
HETATM   75  H6  UNL     1      -0.714  -7.820   1.794  1.00  0.00           H  
HETATM   76  H7  UNL     1      -1.002  -7.665  -0.020  1.00  0.00           H  
HETATM   77  H8  UNL     1      -2.244  -7.136   1.111  1.00  0.00           H  
HETATM   78  H9  UNL     1       0.590  -4.331   1.695  1.00  0.00           H  
HETATM   79  H10 UNL     1       0.778  -7.321   2.674  1.00  0.00           H  
HETATM   80  H11 UNL     1       2.567  -7.094   3.134  1.00  0.00           H  
HETATM   81  H12 UNL     1       4.749  -6.269   5.162  1.00  0.00           H  
HETATM   82  H13 UNL     1       3.386  -6.571   6.376  1.00  0.00           H  
HETATM   83  H14 UNL     1       3.611  -7.585   4.897  1.00  0.00           H  
HETATM   84  H15 UNL     1       2.217  -3.707   4.274  1.00  0.00           H  
HETATM   85  H16 UNL     1       1.657  -0.573   6.557  1.00  0.00           H  
HETATM   86  H17 UNL     1       1.091  -2.164   6.094  1.00  0.00           H  
HETATM   87  H18 UNL     1       1.883   0.306   4.498  1.00  0.00           H  
HETATM   88  H19 UNL     1       0.430  -0.664   4.379  1.00  0.00           H  
HETATM   89  H20 UNL     1       1.307  -1.848   2.568  1.00  0.00           H  
HETATM   90  H21 UNL     1       3.315  -2.671   1.257  1.00  0.00           H  
HETATM   91  H22 UNL     1       4.911  -2.299   1.885  1.00  0.00           H  
HETATM   92  H23 UNL     1       3.332  -0.618  -0.100  1.00  0.00           H  
HETATM   93  H24 UNL     1       4.927  -1.365  -0.179  1.00  0.00           H  
HETATM   94  H25 UNL     1       5.896   0.513   0.737  1.00  0.00           H  
HETATM   95  H26 UNL     1       4.672   2.596   3.276  1.00  0.00           H  
HETATM   96  H27 UNL     1       6.661   2.616   2.611  1.00  0.00           H  
HETATM   97  H28 UNL     1       5.587   5.335   1.608  1.00  0.00           H  
HETATM   98  H29 UNL     1       4.968   4.925   3.268  1.00  0.00           H  
HETATM   99  H30 UNL     1       3.954   5.911   2.197  1.00  0.00           H  
HETATM  100  H31 UNL     1       2.062   3.259   1.139  1.00  0.00           H  
HETATM  101  H32 UNL     1       2.129   4.808   2.058  1.00  0.00           H  
HETATM  102  H33 UNL     1       2.385   3.266   2.909  1.00  0.00           H  
HETATM  103  H34 UNL     1       5.355   3.891  -0.089  1.00  0.00           H  
HETATM  104  H35 UNL     1       3.943   2.841  -0.307  1.00  0.00           H  
HETATM  105  H36 UNL     1       6.076   5.569  -2.576  1.00  0.00           H  
HETATM  106  H37 UNL     1       1.580   2.349  -1.736  1.00  0.00           H  
HETATM  107  H38 UNL     1      -0.209   3.956  -5.185  1.00  0.00           H  
HETATM  108  H39 UNL     1      -0.378   2.458  -4.224  1.00  0.00           H  
HETATM  109  H40 UNL     1      -2.532   3.193  -5.106  1.00  0.00           H  
HETATM  110  H41 UNL     1      -4.465   3.451  -2.154  1.00  0.00           H  
HETATM  111  H42 UNL     1      -2.039   2.729  -0.476  1.00  0.00           H  
HETATM  112  H43 UNL     1      -0.687   6.149   2.539  1.00  0.00           H  
HETATM  113  H44 UNL     1      -0.605   7.918   2.547  1.00  0.00           H  
HETATM  114  H45 UNL     1      -3.378   9.078  -1.132  1.00  0.00           H  
HETATM  115  H46 UNL     1      -4.327   5.960  -3.212  1.00  0.00           H  
HETATM  116  H47 UNL     1      -5.272   3.620  -3.928  1.00  0.00           H  
HETATM  117  H48 UNL     1      -1.925   5.797  -3.662  1.00  0.00           H  
HETATM  118  H49 UNL     1      -1.231   8.741  -4.658  1.00  0.00           H  
HETATM  119  H50 UNL     1      -0.705   5.833  -7.316  1.00  0.00           H  
HETATM  120  H51 UNL     1      -0.607  -2.042  -1.434  1.00  0.00           H  
HETATM  121  H52 UNL     1      -0.648  -3.767  -2.107  1.00  0.00           H  
HETATM  122  H53 UNL     1      -1.117  -2.350  -3.114  1.00  0.00           H  
HETATM  123  H54 UNL     1      -3.077  -2.733   0.504  1.00  0.00           H  
HETATM  124  H55 UNL     1      -3.399  -1.183  -0.410  1.00  0.00           H  
HETATM  125  H56 UNL     1      -1.757  -1.669  -0.006  1.00  0.00           H  
HETATM  126  H57 UNL     1      -4.349  -1.652  -2.196  1.00  0.00           H  
HETATM  127  H58 UNL     1      -2.812  -1.189  -3.053  1.00  0.00           H  
HETATM  128  H59 UNL     1      -4.262  -2.396  -4.583  1.00  0.00           H  
HETATM  129  H60 UNL     1      -2.871  -3.491  -4.162  1.00  0.00           H  
HETATM  130  H61 UNL     1      -5.116  -4.606  -4.044  1.00  0.00           H  
HETATM  131  H62 UNL     1      -5.528  -3.455  -2.687  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3    3   69
CONECT    3    4   64
CONECT    4    5    5   73
CONECT    5    6   74
CONECT    6    7    8    8
CONECT    7   75   76   77
CONECT    8    9   78
CONECT    9   10   10   79
CONECT   10   11   80
CONECT   11   12   13   13
CONECT   12   81   82   83
CONECT   13   14   84
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89
CONECT   20   21   21   22
CONECT   22   23   90   91
CONECT   23   24   92   93
CONECT   24   25   94
CONECT   25   26   26   27
CONECT   27   28   29   95
CONECT   28   96
CONECT   29   30   31   32
CONECT   30   97   98   99
CONECT   31  100  101  102
CONECT   32   33  103  104
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  105
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  106
CONECT   41   42
CONECT   42   43  107  108
CONECT   43   44   58  109
CONECT   44   45
CONECT   45   46   56  110
CONECT   46   47   55
CONECT   47   48   48  111
CONECT   48   49
CONECT   49   50   50   55
CONECT   50   51   52
CONECT   51  112  113
CONECT   52   53   53
CONECT   53   54  114
CONECT   54   55   55
CONECT   56   57   58  115
CONECT   57  116
CONECT   58   59  117
CONECT   59   60
CONECT   60   61   61   62   63
CONECT   62  118
CONECT   63  119
CONECT   64   65   66   67
CONECT   65  120  121  122
CONECT   66  123  124  125
CONECT   67   68  126  127
CONECT   68   69  128  129
CONECT   69  130  131
END

HMDB0006508
     RDKit          3D
Retinoyl CoA
131134  0  0  0  0  0  0  0  0999 V2000
   -4.2425   -6.2754   -2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -4.7905   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -4.2370   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -5.1316   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.7710    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -5.7919    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -7.1832    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -5.4052    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -6.2387    2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -5.9503    3.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -5.6437    4.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -6.5273    5.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -4.3309    4.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -3.7274    5.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -4.3089    6.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.9739    6.2009 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.4047    5.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -0.8112    4.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.3696    3.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -1.2995    2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599   -0.7173    3.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -1.7988    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8399    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    0.3664    0.9576 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    1.3657    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    1.2093    1.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    2.6116    2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    2.6369    1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    3.8256    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964    5.0595    2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    3.7911    1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    3.8145    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    4.8883   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    4.8373   -2.1563 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4135    3.4523   -2.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    5.9432   -2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    5.2773   -2.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    3.8934   -3.3699 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9583    3.5939   -4.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    2.5709   -2.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    4.1210   -3.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    3.5440   -4.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    3.6827   -4.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7114    3.1227   -3.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    4.0234   -2.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8789    4.5772   -1.3472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    3.8107   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    4.5810    0.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    5.8575    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    7.0494    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    7.0548    2.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    8.1655    0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    8.1343   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    6.9776   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    5.8366   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    4.9926   -3.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8293    4.3474   -4.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    5.1338   -4.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7993    5.5826   -5.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    7.0233   -5.8972 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9780    7.9525   -6.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    7.8292   -4.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    6.7516   -6.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -2.8205   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -2.7754   -2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -2.0894   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -2.0365   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -2.9518   -3.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -4.0024   -3.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -6.8705   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671   -6.4936   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529   -6.4992   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -6.1767   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -3.7631    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -7.8204    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -7.6652   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -7.1365    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -4.3306    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -7.3215    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -7.0942    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -6.2693    5.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -6.5713    6.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109   -7.5850    4.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -3.7068    4.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -0.5730    6.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -2.1643    6.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    0.3060    4.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -0.6641    4.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -1.8481    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -2.6710    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110   -2.2988    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -0.6179   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -1.3648   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960    0.5131    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    2.5958    3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609    2.6164    2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    5.3346    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    4.9254    3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    5.9109    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    3.2586    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    4.8081    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    3.2657    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    3.8907   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    2.8414   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    5.5686   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    2.3485   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    3.9557   -5.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    2.4581   -4.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    3.1928   -5.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    3.4514   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    2.7291   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    6.1491    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    7.9177    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    9.0781   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267    5.9596   -3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718    3.6197   -3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    5.7967   -3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    8.7413   -4.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    5.8330   -7.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -2.0424   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -3.7670   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0770   -2.7327    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -1.1829   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.6691   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -1.6523   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -1.1891   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619   -2.3965   -4.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -3.4911   -4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157   -4.6056   -4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275   -3.4549   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
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 69131  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
CoA-Retinol acyltransferase, acyl	MeSH
Ester synthetase, retinol	MeSH
Fatty acyl coenzyme A retinol acyltransferase	MeSH
Synthetase, retinol stearate	MeSH
Synthetase, retinol-palmitate	MeSH
Fatty acyl coenzyme A-retinol acyltransferase	MeSH
Retinol fatty-acyltransferase	MeSH
Acyl CoA retinol acyltransferase	MeSH
Fatty-acyltransferase, retinol	MeSH
O-Fatty-acyltransferase, retinol	MeSH
Retinol ester synthetase	MeSH
Retinol fatty acyltransferase	MeSH
Retinol O-fatty-acyltransferase	MeSH
Stearate synthetase, retinol	MeSH
Synthetase, retinol ester	MeSH
Acyl CoA-retinol acyltransferase	MeSH
Acyltransferase, acyl CoA-retinol	MeSH
Retinol O fatty acyltransferase	MeSH
Retinol palmitate synthetase	MeSH
Retinol stearate synthetase	MeSH
Retinol-palmitate synthetase	MeSH
Acyl-CoA-retinol acyltransferase	HMDB
Acyl-CoA-retinol acyltransferase.	HMDB
Acyl-coenzyme A-retinol acyltransferase	HMDB
Acyl-coenzyme A-retinol acyltransferase.	HMDB
Retinol acyltransferase	HMDB
Retinol O-acyltransferase	HMDB
Retinoyl coenzyme A	HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidate	Generator, HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidate	Generator, HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid	Generator, HMDB

Chemical Formula

C₄₁H₆₂N₇O₁₇P₃S

Average Molecular Weight

1049.954

Monoisotopic Molecular Weight

1049.313573819

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

81295-48-9

SMILES

OC(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C41H62N7O17P3S/c1-25(13-14-28-27(3)12-9-16-40(28,4)5)10-8-11-26(2)20-31(50)69-19-18-43-30(49)15-17-44-38(53)35(52)41(6,7)22-62-68(59,60)65-67(57,58)61-21-29-34(64-66(54,55)56)33(51)39(63-29)48-24-47-32-36(42)45-23-46-37(32)48/h8,10-11,13-14,20,23-24,29,33-35,39,51-52H,9,12,15-19,21-22H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b11-8+,14-13+,25-10+,26-20+/t29-,33-,34-,35?,39-/m1/s1

InChI Key

GREHPZMOJNYZIO-QXBAZQDESA-N

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
Diterpenoid
Retinoid skeleton
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Fatty amide
Phosphoric acid ester
Alkyl phosphate
Imidolactam
Pyrimidine
Azole
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Amino acid or derivatives
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Carboxamide group
Secondary alcohol
Carbothioic s-ester
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Sulfenyl compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Primary amine
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0006508)

Biofluid or Excreta

Urine (HMDB: HMDB0006508)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006508)

Source

Endogenous

Endogenous (HMDB: HMDB0006508)

Animal

Animal (HMDB: HMDB0006508)

Exogenous

Food

Food (HMDB: HMDB0006508)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0006508)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006508)

Cellular process

Cell signaling (HMDB: HMDB0006508)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0006508)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006508)

Nutrient

Nutrient (HMDB: HMDB0006508)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006508)

Emulsifier (HMDB: HMDB0006508)

Physical Properties

State

Solid

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
Water Solubility	0.33 g/L	ALOGPS
logP	2.21	ALOGPS
logP	-1.5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	257.36 m³·mol⁻¹	ChemAxon
Polarizability	101.44 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
DeepCCS	[M+H]+	296.442	30932474
DeepCCS	[M-H]-	294.719	30932474
DeepCCS	[M-2H]-	328.956	30932474
DeepCCS	[M+Na]+	302.774	30932474
AllCCS	[M+H]+	307.7	32859911
AllCCS	[M+H-H2O]+	308.0	32859911
AllCCS	[M+NH4]+	307.3	32859911
AllCCS	[M+Na]+	307.2	32859911
AllCCS	[M-H]-	291.2	32859911
AllCCS	[M+Na-2H]-	297.1	32859911
AllCCS	[M+HCOO]-	303.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 10V, Positive-QTOF	splash10-000i-4911110100-3ea5fadf0b11699dff08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 20V, Positive-QTOF	splash10-000i-0912130000-464be30ba47c4e4e3607	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 40V, Positive-QTOF	splash10-000i-1900010000-fe1fc8e968cc2cb08c3f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 10V, Negative-QTOF	splash10-003r-9742430500-d810bba8fc488dde124b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 20V, Negative-QTOF	splash10-001i-5930210100-b2a992ea7385aa5d0914	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 40V, Negative-QTOF	splash10-057i-5900100000-71a5a617679b86055c88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 10V, Positive-QTOF	splash10-0udi-9700000003-16107116c43ec2c72ea2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 20V, Positive-QTOF	splash10-000i-3920000002-287d861ce5d5d229a270	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 40V, Positive-QTOF	splash10-0006-1211190000-70fda46c4e90c0be3083	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 10V, Negative-QTOF	splash10-0002-9000000000-c2455cc6b903c7ccf1ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 20V, Negative-QTOF	splash10-000t-9020000010-60003c40f47fa1cc4f17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinoyl CoA 40V, Negative-QTOF	splash10-0fb9-9101301104-8311b40afd2a203c8171	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB023947

KNApSAcK ID

Not Available

Chemspider ID

35015996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2430158

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14232703

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

RETNCOA

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 Retinoyl CoA (HMDB0006508)

MOL for HMDB0006508 (Retinoyl CoA)

3D MOL for HMDB0006508 (Retinoyl CoA)

3D SDF for HMDB0006508 (Retinoyl CoA)

3D-SDF for HMDB0006508 (Retinoyl CoA)

PDB for HMDB0006508 (Retinoyl CoA)

3D PDB for HMDB0006508 (Retinoyl CoA)

SMILES for HMDB0006508 (Retinoyl CoA)

INCHI for HMDB0006508 (Retinoyl CoA)

Structure for HMDB0006508 (Retinoyl CoA)

3D Structure for HMDB0006508 (Retinoyl CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra