You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

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

2012-09-11 21:08:02 UTC

Update Date

2022-03-07 02:54:46 UTC

HMDB ID

HMDB0036064

Secondary Accession Numbers

HMDB36064

Metabolite Identification

Common Name

27-Hydroxyisomangiferolic acid

Description

27-Hydroxyisomangiferolic acid, also known as coenzyme Q6 or coq-6, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a significant number of articles have been published on 27-Hydroxyisomangiferolic acid.

Structure

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


  Mrv0541 02241209112D          

 34 38  0  0  0  0            999 V2000
   -1.9571   -1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    3.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -3.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -3.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    1.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    3.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0036064
     RDKit          3D
27-Hydroxyisomangiferolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.0102   -0.8015    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -0.5249    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    0.5384   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391    1.8822   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818    1.9793    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848    2.4565    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447    2.5210    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9513    1.7709    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856    2.9066   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0220    3.3705   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    2.8879   -2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.7903    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -2.7888    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -2.6382    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -2.3153    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -3.5334   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.1108    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.3013    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.0795    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    0.2835    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    1.5562    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    2.7068    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    1.2828    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    1.9339   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    1.2814   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.5309   -1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    1.3752   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.2318   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -1.1530   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.6434   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.1130   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -1.1957   -1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -2.0133   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -3.4291   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.5039    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -1.9332    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.3448    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.0439    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.1233   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.7227   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    2.3642    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    2.5676   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    1.6783    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2113    3.6177    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643    2.2971    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1531    0.9620    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    2.8438   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -2.2814   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -3.8103    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -2.6277    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -3.6186    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.8862    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -4.4350    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -3.4032    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -3.7462   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -0.2952    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -1.5970    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.9563    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.7881    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    0.0388    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -0.5512    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.8795    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    3.6354    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    2.5711    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    1.4566    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    2.0560    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    0.2757    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    3.0132   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    1.8993   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    0.5237   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    2.2354   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    1.1261   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    2.3119   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.1375   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -1.8960   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    0.8468   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.1287   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.9392   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -1.9149   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -4.2278   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -3.4885   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -3.5483   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 17  1  0
 28 20  1  0
 30 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END


  Mrv0541 02241209112D          

 34 38  0  0  0  0            999 V2000
   -1.9571   -1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    3.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -3.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -3.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    1.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    3.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036064

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(\CO)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8-

> <INCHI_KEY>
YWPLTMNXKKXXII-ZBKNUEDVSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.52095075930137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-(hydroxymethyl)hept-2-enoic acid

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.458583821666667

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.237464078845779

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.550462876883008

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351343009006814

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.5251

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-(hydroxymethyl)hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036064
     RDKit          3D
27-Hydroxyisomangiferolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.0102   -0.8015    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -0.5249    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    0.5384   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391    1.8822   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818    1.9793    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848    2.4565    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447    2.5210    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9513    1.7709    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856    2.9066   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0220    3.3705   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    2.8879   -2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.7903    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -2.7888    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -2.6382    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -2.3153    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -3.5334   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.1108    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.3013    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.0795    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    0.2835    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    1.5562    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    2.7068    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    1.2828    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    1.9339   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    1.2814   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.5309   -1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    1.3752   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.2318   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -1.1530   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.6434   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.1130   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -1.1957   -1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -2.0133   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -3.4291   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.5039    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -1.9332    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.3448    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.0439    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.1233   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.7227   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    2.3642    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    2.5676   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    1.6783    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2113    3.6177    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643    2.2971    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1531    0.9620    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    2.8438   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -2.2814   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -3.8103    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -2.6277    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -3.6186    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.8862    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -4.4350    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -3.4032    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -3.7462   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -0.2952    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -1.5970    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.9563    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.7881    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    0.0388    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -0.5512    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.8795    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    3.6354    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    2.5711    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    1.4566    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    2.0560    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    0.2757    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    3.0132   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    1.8993   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    0.5237   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    2.2354   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    1.1261   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    2.3119   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.1375   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -1.8960   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    0.8468   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.1287   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.9392   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -1.9149   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -4.2278   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -3.4885   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -3.5483   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 17  1  0
 28 20  1  0
 30 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.653  -3.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.653  -1.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.317  -1.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.975  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.346  -1.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.885  -0.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.685   0.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.216   0.479   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.832  -0.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.338  -1.261   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.805  -2.726   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.375  -0.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.908   1.346   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.944   2.482   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.477   3.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.514   5.086   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.047   6.554   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.513  -2.775   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.990  -4.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.514  -4.483   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.086  -2.587   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.693  -1.938   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.693  -3.493   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.346  -4.271   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.975  -3.478   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.975  -5.017   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.325  -4.229   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.325  -5.779   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.669  -6.554   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.990  -5.764   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.335  -6.538   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.938   3.141   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.974   4.278   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.507   5.746   0.000  0.00  0.00           O+0
CONECT    1    2   19   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6    7   22                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19    1   18   20   30                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    5    9   21   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    4   24   26   27                                             
CONECT   26   25   27                                                       
CONECT   27    1   25   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   19   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   15   32   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0036064
HETATM    1  C1  UNL     1      -4.010  -0.801   1.237  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.651  -0.525   0.556  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.897   0.538  -0.452  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.339   1.882  -0.010  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.582   1.979   0.725  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.685   2.457   0.202  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.945   2.521   1.068  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.951   1.771   0.513  1.00  0.00           O  
HETATM    9  C8  UNL     1      -5.886   2.907  -1.146  1.00  0.00           C  
HETATM   10  O2  UNL     1      -7.022   3.371  -1.533  1.00  0.00           O  
HETATM   11  O3  UNL     1      -4.926   2.888  -2.126  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.116  -1.790   0.072  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.915  -2.789   1.252  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.474  -2.638   1.647  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.250  -2.315   0.369  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.061  -3.533  -0.004  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.124  -1.111   0.615  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.107  -1.301   1.708  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.754   0.080   1.936  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.641   0.284   0.725  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.413   1.556   0.945  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.534   2.707   1.385  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.373   1.283   2.111  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.270   1.934  -0.230  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.516   1.281  -0.098  1.00  0.00           O  
HETATM   26  C22 UNL     1       4.701   1.531  -1.546  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.178   1.375  -1.472  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.901   0.232  -0.552  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.950  -1.153  -1.270  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.737  -0.643  -0.650  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.596  -0.113  -1.517  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.401  -1.196  -1.763  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.862  -2.013  -0.633  1.00  0.00           C  
HETATM   34  C30 UNL     1      -1.091  -3.429  -1.270  1.00  0.00           C  
HETATM   35  H1  UNL     1      -4.040  -0.504   2.286  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.188  -1.933   1.287  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.847  -0.345   0.695  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.070  -0.044   1.381  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.724   0.123  -1.130  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.078   0.723  -1.177  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.483   2.364   0.622  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.335   2.568  -0.869  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.661   1.678   1.797  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.211   3.618   1.039  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.664   2.297   2.088  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.153   0.962   1.035  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.097   2.844  -3.105  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.992  -2.281  -0.478  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.090  -3.810   0.879  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.608  -2.628   2.069  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.151  -3.619   2.088  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.324  -1.886   2.447  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.778  -4.435   0.618  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.148  -3.403   0.277  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.088  -3.746  -1.084  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.422  -0.295   0.965  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.673  -1.597   2.658  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.964  -1.956   1.452  1.00  0.00           H  
HETATM   59  H25 UNL     1       1.902   0.788   1.964  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.336   0.039   2.854  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.400  -0.551   0.769  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.597   2.879   2.496  1.00  0.00           H  
HETATM   63  H29 UNL     1       3.958   3.635   0.921  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.477   2.571   1.158  1.00  0.00           H  
HETATM   65  H31 UNL     1       4.890   1.457   3.079  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.176   2.056   2.013  1.00  0.00           H  
HETATM   67  H33 UNL     1       5.820   0.276   1.998  1.00  0.00           H  
HETATM   68  H34 UNL     1       5.488   3.013  -0.260  1.00  0.00           H  
HETATM   69  H35 UNL     1       7.266   1.899  -0.168  1.00  0.00           H  
HETATM   70  H36 UNL     1       5.074   0.524  -1.869  1.00  0.00           H  
HETATM   71  H37 UNL     1       4.929   2.235  -2.361  1.00  0.00           H  
HETATM   72  H38 UNL     1       2.873   1.126  -2.521  1.00  0.00           H  
HETATM   73  H39 UNL     1       2.681   2.312  -1.219  1.00  0.00           H  
HETATM   74  H40 UNL     1       2.976  -1.137  -2.380  1.00  0.00           H  
HETATM   75  H41 UNL     1       3.621  -1.896  -0.844  1.00  0.00           H  
HETATM   76  H42 UNL     1       0.234   0.847  -1.172  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.098   0.129  -2.505  1.00  0.00           H  
HETATM   78  H44 UNL     1      -1.198  -0.939  -2.448  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.229  -1.915  -2.428  1.00  0.00           H  
HETATM   80  H46 UNL     1      -0.823  -4.228  -0.594  1.00  0.00           H  
HETATM   81  H47 UNL     1      -0.554  -3.488  -2.256  1.00  0.00           H  
HETATM   82  H48 UNL     1      -2.159  -3.548  -1.547  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   12   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    6   43
CONECT    6    7    9
CONECT    7    8   44   45
CONECT    8   46
CONECT    9   10   10   11
CONECT   11   47
CONECT   12   13   33   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   17   33
CONECT   16   53   54   55
CONECT   17   18   30   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   28   61
CONECT   21   22   23   24
CONECT   22   62   63   64
CONECT   23   65   66   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   70   71
CONECT   27   28   72   73
CONECT   28   29   30
CONECT   29   30   74   75
CONECT   30   31
CONECT   31   32   76   77
CONECT   32   33   78   79
CONECT   33   34
CONECT   34   80   81   82
END

HMDB0036064
     RDKit          3D
27-Hydroxyisomangiferolic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.0102   -0.8015    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -0.5249    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    0.5384   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391    1.8822   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818    1.9793    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848    2.4565    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447    2.5210    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9513    1.7709    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856    2.9066   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0220    3.3705   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    2.8879   -2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.7903    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -2.7888    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -2.6382    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -2.3153    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -3.5334   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.1108    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.3013    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.0795    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    0.2835    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    1.5562    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    2.7068    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    1.2828    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    1.9339   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    1.2814   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.5309   -1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    1.3752   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.2318   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -1.1530   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.6434   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.1130   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -1.1957   -1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -2.0133   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -3.4291   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.5039    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -1.9332    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.3448    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.0439    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.1233   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.7227   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    2.3642    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    2.5676   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    1.6783    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2113    3.6177    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643    2.2971    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1531    0.9620    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    2.8438   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -2.2814   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -3.8103    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -2.6277    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -3.6186    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.8862    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -4.4350    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -3.4032    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -3.7462   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -0.2952    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -1.5970    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.9563    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.7881    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    0.0388    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -0.5512    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.8795    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    3.6354    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    2.5711    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    1.4566    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    2.0560    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    0.2757    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    3.0132   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    1.8993   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    0.5237   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    2.2354   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    1.1261   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    2.3119   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.1375   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -1.8960   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    0.8468   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.1287   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.9392   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -1.9149   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -4.2278   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -3.4885   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -3.5483   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 12  1  0
 33 15  1  0
 30 17  1  0
 28 20  1  0
 30 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
27-Hydroxyisomangiferolate	Generator
Coenzyme Q6	HMDB
Coenzyme QQ6	HMDB
Coenzyme-Q6	HMDB
CoQ-6	HMDB
CoQ6	HMDB
Ubiquinone 30	HMDB
Ubiquinone Q6	HMDB
Ubiquinone(6)	HMDB
UBIQUINONE-6	HMDB
(2Z)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-(hydroxymethyl)hept-2-enoate	HMDB
27-Hydroxyisomangiferolic acid	MeSH

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

(2Z)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-(hydroxymethyl)hept-2-enoic acid

Traditional Name

(2Z)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-(hydroxymethyl)hept-2-enoic acid

CAS Registry Number

123563-64-4

SMILES

CC(CC\C=C(\CO)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

InChI Identifier

InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8-

InChI Key

YWPLTMNXKKXXII-ZBKNUEDVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
26-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
Hydroxysteroid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036064)
Cell membrane (HMDB: HMDB0036064)

Biofluid or Excreta

Urine (HMDB: HMDB0036064)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036064)

Cellular substructure

Extracellular (HMDB: HMDB0036064)
Membrane (HMDB: HMDB0036064)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036064)

Source

Endogenous

Plant

Plant (HMDB: HMDB0036064)

Animal

Animal (HMDB: HMDB0036064)

Endogenous (HMDB: HMDB0036064)

Exogenous

Food

Food (HMDB: HMDB0036064)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036064)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036064)

Cellular process

Cell signaling (HMDB: HMDB0036064)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036064)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036064)

Nutrient

Nutrient (HMDB: HMDB0036064)

Molecular messenger

Signaling molecule (HMDB: HMDB0036064)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036064)

Emulsifier (HMDB: HMDB0036064)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	207 - 209 °C	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	0.00047 g/L	ALOGPS
logP	5.01	ALOGPS
logP	5.46	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.53 m³·mol⁻¹	ChemAxon
Polarizability	56.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	210.823	31661259
DarkChem	[M-H]-	201.809	31661259
DeepCCS	[M-2H]-	250.269	30932474
DeepCCS	[M+Na]+	225.625	30932474
AllCCS	[M+H]+	217.1	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	215.1	32859911
AllCCS	[M+HCOO]-	218.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
27-Hydroxyisomangiferolic acid	CC(CC\C=C(\CO)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3477.9	Standard polar	33892256
27-Hydroxyisomangiferolic acid	CC(CC\C=C(\CO)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3616.2	Standard non polar	33892256
27-Hydroxyisomangiferolic acid	CC(CC\C=C(\CO)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	4056.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
27-Hydroxyisomangiferolic acid,1TMS,isomer #1	CC(CC/C=C(/CO[Si](C)(C)C)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C	4097.5	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,1TMS,isomer #2	CC(CC/C=C(/CO)C(=O)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C	3999.1	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,1TMS,isomer #3	CC(CC/C=C(/CO)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C	4095.0	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,2TMS,isomer #1	CC(CC/C=C(/CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C	4044.6	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,2TMS,isomer #2	CC(CC/C=C(/CO[Si](C)(C)C)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C	4145.5	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,2TMS,isomer #3	CC(CC/C=C(/CO)C(=O)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C	3980.5	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,3TMS,isomer #1	CC(CC/C=C(/CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C	3986.6	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,1TBDMS,isomer #1	CC(CC/C=C(/CO[Si](C)(C)C(C)(C)C)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C	4321.7	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,1TBDMS,isomer #2	CC(CC/C=C(/CO)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C	4212.2	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,1TBDMS,isomer #3	CC(CC/C=C(/CO)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	4310.0	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,2TBDMS,isomer #1	CC(CC/C=C(/CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C	4477.7	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,2TBDMS,isomer #2	CC(CC/C=C(/CO[Si](C)(C)C(C)(C)C)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	4567.7	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,2TBDMS,isomer #3	CC(CC/C=C(/CO)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	4400.5	Semi standard non polar	33892256
27-Hydroxyisomangiferolic acid,3TBDMS,isomer #1	CC(CC/C=C(/CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C	4595.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 27-Hydroxyisomangiferolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0012900000-a791e328509c821f1256	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 27-Hydroxyisomangiferolic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1011119000-9758143278dc514e911c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 27-Hydroxyisomangiferolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 27-Hydroxyisomangiferolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-8c24f11b6046cafaf49d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 20V, Positive-QTOF	splash10-0a4r-0005900000-b5227b2307ffc877aa84	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 40V, Positive-QTOF	splash10-0a4i-2019700000-052b5af0c615f822a34e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 10V, Negative-QTOF	splash10-00di-0000900000-db24a78feb89690fb106	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 20V, Negative-QTOF	splash10-05i3-0001900000-9c6e897b687f237c791b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 40V, Negative-QTOF	splash10-0007-8005900000-d0a06cd832d6b66bdd8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 10V, Positive-QTOF	splash10-000i-1902400000-ca6ee32eb9dfe748429a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 20V, Positive-QTOF	splash10-03e9-3729600000-3e69f2db5ae575b9e72f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 40V, Positive-QTOF	splash10-03l0-9148100000-a723cd69798f14ed256d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 10V, Negative-QTOF	splash10-00di-0000900000-c28ab658f937840b7228	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 20V, Negative-QTOF	splash10-0a4i-0003900000-32ce53ad6db413578d06	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 40V, Negative-QTOF	splash10-0002-0109500000-c9ac72c37950e265f822	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283544

PDB ID

Not Available

ChEBI ID

52971

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 27-Hydroxyisomangiferolic acid (HMDB0036064)

MOL for HMDB0036064 (27-Hydroxyisomangiferolic acid)

3D MOL for HMDB0036064 (27-Hydroxyisomangiferolic acid)

3D SDF for HMDB0036064 (27-Hydroxyisomangiferolic acid)

3D-SDF for HMDB0036064 (27-Hydroxyisomangiferolic acid)

PDB for HMDB0036064 (27-Hydroxyisomangiferolic acid)

3D PDB for HMDB0036064 (27-Hydroxyisomangiferolic acid)

SMILES for HMDB0036064 (27-Hydroxyisomangiferolic acid)

INCHI for HMDB0036064 (27-Hydroxyisomangiferolic acid)

Structure for HMDB0036064 (27-Hydroxyisomangiferolic acid)

3D Structure for HMDB0036064 (27-Hydroxyisomangiferolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra