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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 21:04:00 UTC

Update Date

2022-03-07 03:17:40 UTC

HMDB ID

HMDB0060195

Secondary Accession Numbers

HMDB60195

Metabolite Identification

Common Name

iso-A2E(9,13-di-cis)

Description

iso-A2E(9,13-di-cis) belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. iso-A2E(9,13-di-cis) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05091314032D          

 44 46  0  0  0  0            999 V2000
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  2  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 24  2  0  0  0  0
 29 28  1  0  0  0  0
 32  1  1  0  0  0  0
 32 14  2  0  0  0  0
 32 20  1  0  0  0  0
 33  2  1  0  0  0  0
 33 15  2  0  0  0  0
 33 21  1  0  0  0  0
 34  3  1  0  0  0  0
 34 16  1  0  0  0  0
 34 30  2  0  0  0  0
 35  4  1  0  0  0  0
 35 17  1  0  0  0  0
 36  5  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 37 24  1  0  0  0  0
 37 31  2  0  0  0  0
 38 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 22  1  0  0  0  0
 39 35  2  0  0  0  0
 40 23  1  0  0  0  0
 40 36  2  0  0  0  0
 41  6  1  0  0  0  0
 41  7  1  0  0  0  0
 41 25  1  0  0  0  0
 41 39  1  0  0  0  0
 42  8  1  0  0  0  0
 42  9  1  0  0  0  0
 42 26  1  0  0  0  0
 42 40  1  0  0  0  0
 43 27  1  0  0  0  0
 43 28  1  0  0  0  0
 43 38  2  0  0  0  0
 44 29  1  0  0  0  0
M  CHG  1  43   1
M  END

HMDB0060195
     RDKit          3D
iso-A2E(9,13-di-cis)
102104  0  0  0  0  0  0  0  0999 V2000
   -8.4113    3.8819    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962    3.2242    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3955    2.3876    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880    2.1870    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    1.3908    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611    1.2455    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699    2.0631    3.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    0.4329    2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -0.3924    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.2043    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -2.0421   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -2.0649   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -2.9393   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -3.8051   -2.1311 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0232   -4.7282   -3.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -5.9795   -3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -5.5853   -3.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -3.8103   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -4.7823   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -4.4438   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -5.5427   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -3.0685   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -2.8123   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -1.4942   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -1.3186    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877   -2.5560    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    0.0237    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    0.2100    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    1.5103    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1752    1.5321    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599    0.2781    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    2.8234    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    3.8420    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296    4.0044    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290    2.7315    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    2.7682    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    2.8374   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -2.9508    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2613    1.6923   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121    0.2045   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9372    2.1206   -1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3754    2.0458   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6510    2.3027   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5107    3.5173   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627    4.4736    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3113    4.5072    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259    3.1047    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692    2.7111    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    0.8383    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    3.1087    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    2.0413    4.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641    1.6573    4.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    0.3959    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -0.3719    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -1.2358    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -1.3888   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -2.9380   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -4.2659   -4.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -4.9398   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -6.7044   -3.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -6.5261   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -5.2847   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -5.8515   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -6.5188   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -5.4783    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -5.4516   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -2.2284   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -3.6566   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -0.6207   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -3.3072    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -2.9648   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   -2.4494    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    0.8527    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865   -0.6601    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -0.3835    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237   -0.3057   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.4885    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3376    3.1624    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    2.6221    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5579    3.5063    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4899    4.8052    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    4.8214    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    4.2686   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    3.6459    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9830    1.8306    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    2.9740    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    3.7454   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    1.9875   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    3.0273   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -2.9293    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -0.0171    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420   -0.3053   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -0.2334   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    2.7723   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    2.7629   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    1.2448   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5297    1.1465   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0573    2.9041   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8488    1.4294   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4791    2.4184   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2553    4.3888   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4439    3.6375    0.4376 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 18 38  2  0
  3 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44  2  1  0
 38 11  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  0
 13 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
M  CHG  1  14   1
M  END


  Mrv0541 05091314032D          

 44 46  0  0  0  0            999 V2000
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    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44 29  1  0  0  0  0
M  CHG  1  43   1
M  END
> <DATABASE_ID>
HMDB0060195

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C1=[N+](CCO)C=CC(\C=C\C=C(\C)/C=C/C2=C(C)CCCC2(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H58NO/c1-32(20-22-39-35(4)17-12-25-41(39,6)7)14-10-16-34(3)30-38-31-37(24-27-43(38)28-29-44)19-11-15-33(2)21-23-40-36(5)18-13-26-42(40,8)9/h10-11,14-16,19-24,27,30-31,44H,12-13,17-18,25-26,28-29H2,1-9H3/q+1/b16-10+,19-11+,22-20+,23-21+,32-14+,33-15-,34-30-

> <INCHI_KEY>
WPWFMRDPTDEJJA-SNUNIRQRSA-N

> <FORMULA>
C42H58NO

> <MOLECULAR_WEIGHT>
592.916

> <EXACT_MASS>
592.451840483

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
75.56792890987533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1Z,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]-1-(2-hydroxyethyl)-4-[(1E,3Z,5E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]pyridin-1-ium

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.555582950861584

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.403764210046422

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0595935345256953

> <JCHEM_POLAR_SURFACE_AREA>
24.11

> <JCHEM_REFRACTIVITY>
201.92200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1Z,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]-1-(2-hydroxyethyl)-4-[(1E,3Z,5E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060195
     RDKit          3D
iso-A2E(9,13-di-cis)
102104  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 18 38  2  0
  3 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44  2  1  0
 38 11  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  0
 13 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 19 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
M  CHG  1  14   1
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.991  12.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.011  12.730   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.142   0.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.152   2.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+1
HETATM   44  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   41                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   42                                                            
CONECT   10   14   16                                                       
CONECT   11   15   19                                                       
CONECT   12   17   25                                                       
CONECT   13   18   26                                                       
CONECT   14   10   32                                                       
CONECT   15   11   33                                                       
CONECT   16   10   34                                                       
CONECT   17   12   35                                                       
CONECT   18   13   36                                                       
CONECT   19   11   37                                                       
CONECT   20   22   32                                                       
CONECT   21   23   33                                                       
CONECT   22   20   39                                                       
CONECT   23   21   40                                                       
CONECT   24   27   37                                                       
CONECT   25   12   41                                                       
CONECT   26   13   42                                                       
CONECT   27   24   43                                                       
CONECT   28   29   43                                                       
CONECT   29   28   44                                                       
CONECT   30   34   38                                                       
CONECT   31   37   38                                                       
CONECT   32    1   14   20                                                  
CONECT   33    2   15   21                                                  
CONECT   34    3   16   30                                                  
CONECT   35    4   17   39                                                  
CONECT   36    5   18   40                                                  
CONECT   37   19   24   31                                                  
CONECT   38   30   31   43                                                  
CONECT   39   22   35   41                                                  
CONECT   40   23   36   42                                                  
CONECT   41    6    7   25   39                                             
CONECT   42    8    9   26   40                                             
CONECT   43   27   28   38                                                  
CONECT   44   29                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0060195
HETATM    1  C1  UNL     1      -8.411   3.882   2.158  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.396   3.224   0.829  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.396   2.388   0.533  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.388   2.187   1.560  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.335   1.391   1.445  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.361   1.246   2.514  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.570   2.063   3.756  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.350   0.433   2.390  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.093  -0.392   1.221  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.047  -1.204   1.150  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.777  -2.042  -0.007  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.556  -2.065  -1.138  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.270  -2.939  -2.161  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.244  -3.805  -2.131  1.00  0.00           N1+
HETATM   15  C14 UNL     1      -1.023  -4.728  -3.257  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.841  -5.980  -3.086  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.197  -5.585  -3.045  1.00  0.00           O  
HETATM   18  C16 UNL     1      -0.453  -3.810  -1.035  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.606  -4.782  -0.998  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.851  -4.444  -0.770  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.893  -5.543  -0.745  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.229  -3.068  -0.586  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.510  -2.812  -0.367  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.077  -1.494  -0.161  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.400  -1.319   0.056  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.188  -2.556   0.066  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.933   0.024   0.235  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.211   0.210   0.446  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.859   1.510   0.638  1.00  0.00           C  
HETATM   30  C28 UNL     1       9.175   1.532   0.859  1.00  0.00           C  
HETATM   31  C29 UNL     1       9.960   0.278   0.908  1.00  0.00           C  
HETATM   32  C30 UNL     1       9.897   2.823   1.090  1.00  0.00           C  
HETATM   33  C31 UNL     1       8.919   3.842   1.669  1.00  0.00           C  
HETATM   34  C32 UNL     1       7.830   4.004   0.677  1.00  0.00           C  
HETATM   35  C33 UNL     1       7.029   2.731   0.552  1.00  0.00           C  
HETATM   36  C34 UNL     1       5.966   2.768   1.646  1.00  0.00           C  
HETATM   37  C35 UNL     1       6.307   2.837  -0.789  1.00  0.00           C  
HETATM   38  C36 UNL     1      -0.709  -2.951   0.005  1.00  0.00           C  
HETATM   39  C37 UNL     1      -7.261   1.692  -0.769  1.00  0.00           C  
HETATM   40  C38 UNL     1      -7.312   0.205  -0.545  1.00  0.00           C  
HETATM   41  C39 UNL     1      -5.937   2.121  -1.405  1.00  0.00           C  
HETATM   42  C40 UNL     1      -8.375   2.046  -1.751  1.00  0.00           C  
HETATM   43  C41 UNL     1      -9.651   2.303  -1.022  1.00  0.00           C  
HETATM   44  C42 UNL     1      -9.511   3.517  -0.114  1.00  0.00           C  
HETATM   45  H1  UNL     1      -7.463   4.474   2.317  1.00  0.00           H  
HETATM   46  H2  UNL     1      -9.311   4.507   2.300  1.00  0.00           H  
HETATM   47  H3  UNL     1      -8.426   3.105   2.948  1.00  0.00           H  
HETATM   48  H4  UNL     1      -6.469   2.711   2.514  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.178   0.838   0.563  1.00  0.00           H  
HETATM   50  H6  UNL     1      -4.784   3.109   3.532  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.607   2.041   4.343  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.364   1.657   4.392  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.663   0.396   3.250  1.00  0.00           H  
HETATM   54  H10 UNL     1      -3.741  -0.372   0.382  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.379  -1.236   1.988  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.398  -1.389  -1.225  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.907  -2.938  -3.051  1.00  0.00           H  
HETATM   58  H14 UNL     1      -1.276  -4.266  -4.212  1.00  0.00           H  
HETATM   59  H15 UNL     1       0.069  -4.940  -3.238  1.00  0.00           H  
HETATM   60  H16 UNL     1      -1.687  -6.704  -3.902  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.669  -6.526  -2.150  1.00  0.00           H  
HETATM   62  H18 UNL     1      -3.451  -5.285  -2.155  1.00  0.00           H  
HETATM   63  H19 UNL     1       0.341  -5.851  -1.166  1.00  0.00           H  
HETATM   64  H20 UNL     1       2.393  -6.519  -0.705  1.00  0.00           H  
HETATM   65  H21 UNL     1       3.511  -5.478   0.182  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.588  -5.452  -1.603  1.00  0.00           H  
HETATM   67  H23 UNL     1       1.578  -2.228  -0.614  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.200  -3.657  -0.341  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.457  -0.621  -0.177  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.809  -3.307   0.795  1.00  0.00           H  
HETATM   71  H27 UNL     1       6.121  -2.965  -0.991  1.00  0.00           H  
HETATM   72  H28 UNL     1       7.266  -2.449   0.239  1.00  0.00           H  
HETATM   73  H29 UNL     1       5.266   0.853   0.200  1.00  0.00           H  
HETATM   74  H30 UNL     1       7.887  -0.660   0.491  1.00  0.00           H  
HETATM   75  H31 UNL     1       9.642  -0.384   1.755  1.00  0.00           H  
HETATM   76  H32 UNL     1       9.924  -0.306  -0.038  1.00  0.00           H  
HETATM   77  H33 UNL     1      11.029   0.489   1.084  1.00  0.00           H  
HETATM   78  H34 UNL     1      10.338   3.162   0.155  1.00  0.00           H  
HETATM   79  H35 UNL     1      10.680   2.622   1.834  1.00  0.00           H  
HETATM   80  H36 UNL     1       8.558   3.506   2.641  1.00  0.00           H  
HETATM   81  H37 UNL     1       9.490   4.805   1.739  1.00  0.00           H  
HETATM   82  H38 UNL     1       7.129   4.821   0.946  1.00  0.00           H  
HETATM   83  H39 UNL     1       8.304   4.269  -0.304  1.00  0.00           H  
HETATM   84  H40 UNL     1       6.145   3.646   2.340  1.00  0.00           H  
HETATM   85  H41 UNL     1       5.983   1.831   2.237  1.00  0.00           H  
HETATM   86  H42 UNL     1       4.953   2.974   1.225  1.00  0.00           H  
HETATM   87  H43 UNL     1       6.676   3.745  -1.361  1.00  0.00           H  
HETATM   88  H44 UNL     1       6.475   1.988  -1.449  1.00  0.00           H  
HETATM   89  H45 UNL     1       5.228   3.027  -0.659  1.00  0.00           H  
HETATM   90  H46 UNL     1      -0.103  -2.929   0.899  1.00  0.00           H  
HETATM   91  H47 UNL     1      -7.350  -0.017   0.542  1.00  0.00           H  
HETATM   92  H48 UNL     1      -6.442  -0.305  -0.980  1.00  0.00           H  
HETATM   93  H49 UNL     1      -8.250  -0.233  -1.007  1.00  0.00           H  
HETATM   94  H50 UNL     1      -6.164   2.772  -2.295  1.00  0.00           H  
HETATM   95  H51 UNL     1      -5.351   2.763  -0.736  1.00  0.00           H  
HETATM   96  H52 UNL     1      -5.366   1.245  -1.703  1.00  0.00           H  
HETATM   97  H53 UNL     1      -8.530   1.146  -2.395  1.00  0.00           H  
HETATM   98  H54 UNL     1      -8.057   2.904  -2.380  1.00  0.00           H  
HETATM   99  H55 UNL     1      -9.849   1.429  -0.372  1.00  0.00           H  
HETATM  100  H56 UNL     1     -10.479   2.418  -1.715  1.00  0.00           H  
HETATM  101  H57 UNL     1      -9.255   4.389  -0.769  1.00  0.00           H  
HETATM  102  H58 UNL     1     -10.444   3.638   0.438  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   44
CONECT    3    4   39
CONECT    4    5    5   48
CONECT    5    6   49
CONECT    6    7    8    8
CONECT    7   50   51   52
CONECT    8    9   53
CONECT    9   10   10   54
CONECT   10   11   55
CONECT   11   12   12   38
CONECT   12   13   56
CONECT   13   14   14   57
CONECT   14   15   18
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   62
CONECT   18   19   38   38
CONECT   19   20   20   63
CONECT   20   21   22
CONECT   21   64   65   66
CONECT   22   23   23   67
CONECT   23   24   68
CONECT   24   25   25   69
CONECT   25   26   27
CONECT   26   70   71   72
CONECT   27   28   28   73
CONECT   28   29   74
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   75   76   77
CONECT   32   33   78   79
CONECT   33   34   80   81
CONECT   34   35   82   83
CONECT   35   36   37
CONECT   36   84   85   86
CONECT   37   87   88   89
CONECT   38   90
CONECT   39   40   41   42
CONECT   40   91   92   93
CONECT   41   94   95   96
CONECT   42   43   97   98
CONECT   43   44   99  100
CONECT   44  101  102
END

HMDB0060195
     RDKit          3D
iso-A2E(9,13-di-cis)
102104  0  0  0  0  0  0  0  0999 V2000
   -8.4113    3.8819    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962    3.2242    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3955    2.3876    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880    2.1870    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    1.3908    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611    1.2455    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699    2.0631    3.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    0.4329    2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -0.3924    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.2043    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -2.0421   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -2.0649   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -2.9393   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -3.8051   -2.1311 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0232   -4.7282   -3.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -5.9795   -3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -5.5853   -3.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -3.8103   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -4.7823   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -4.4438   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -5.5427   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -3.0685   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -2.8123   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -1.4942   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -1.3186    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877   -2.5560    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    0.0237    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    0.2100    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    1.5103    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1752    1.5321    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599    0.2781    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    2.8234    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    3.8420    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296    4.0044    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290    2.7315    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    2.7682    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    2.8374   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -2.9508    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2613    1.6923   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121    0.2045   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9372    2.1206   -1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3754    2.0458   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6510    2.3027   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5107    3.5173   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627    4.4736    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3113    4.5072    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259    3.1047    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692    2.7111    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    0.8383    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    3.1087    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    2.0413    4.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641    1.6573    4.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    0.3959    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -0.3719    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -1.2358    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -1.3888   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -2.9380   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5782   -2.2284   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -3.6566   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -0.6207   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -3.3072    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -2.9648   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   -2.4494    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    0.8527    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865   -0.6601    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -0.3835    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237   -0.3057   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.4885    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3376    3.1624    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    2.6221    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5579    3.5063    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4899    4.8052    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    4.8214    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    4.2686   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    3.6459    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9830    1.8306    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    2.9740    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    3.7454   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    1.9875   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    3.0273   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -2.9293    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -0.0171    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420   -0.3053   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -0.2334   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    2.7723   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    2.7629   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    1.2448   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5297    1.1465   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0573    2.9041   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8488    1.4294   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4791    2.4184   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2553    4.3888   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4439    3.6375    0.4376 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
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M  CHG  1  14   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₅₈NO

Average Molecular Weight

592.916

Monoisotopic Molecular Weight

592.451840483

IUPAC Name

2-[(1Z,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]-1-(2-hydroxyethyl)-4-[(1E,3Z,5E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]pyridin-1-ium

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C1=[N+](CCO)C=CC(\C=C\C=C(\C)/C=C/C2=C(C)CCCC2(C)C)=C1

InChI Identifier

InChI=1S/C42H58NO/c1-32(20-22-39-35(4)17-12-25-41(39,6)7)14-10-16-34(3)30-38-31-37(24-27-43(38)28-29-44)19-11-15-33(2)21-23-40-36(5)18-13-26-42(40,8)9/h10-11,14-16,19-24,27,30-31,44H,12-13,17-18,25-26,28-29H2,1-9H3/q+1/b16-10+,19-11+,22-20+,23-21+,32-14+,33-15-,34-30-

InChI Key

WPWFMRDPTDEJJA-SNUNIRQRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Pyridine
Pyridinium
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Alkanolamine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060195)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	5.87	ALOGPS
logP	5.56	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	14.4	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.11 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	201.92 m³·mol⁻¹	ChemAxon
Polarizability	75.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	271.52	30932474
DeepCCS	[M-H]-	269.695	30932474
DeepCCS	[M-2H]-	302.938	30932474
DeepCCS	[M+Na]+	277.126	30932474
AllCCS	[M+H]+	262.4	32859911
AllCCS	[M+H-H2O]+	260.8	32859911
AllCCS	[M+NH4]+	263.9	32859911
AllCCS	[M+Na]+	264.3	32859911
AllCCS	[M-H]-	239.2	32859911
AllCCS	[M+Na-2H]-	243.9	32859911
AllCCS	[M+HCOO]-	249.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
iso-A2E(9,13-di-cis)	C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C1=[N+](CCO)C=CC(\C=C\C=C(\C)/C=C/C2=C(C)CCCC2(C)C)=C1	5638.7	Standard polar	33892256
iso-A2E(9,13-di-cis)	C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C1=[N+](CCO)C=CC(\C=C\C=C(\C)/C=C/C2=C(C)CCCC2(C)C)=C1	4950.5	Standard non polar	33892256
iso-A2E(9,13-di-cis)	C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C1=[N+](CCO)C=CC(\C=C\C=C(\C)/C=C/C2=C(C)CCCC2(C)C)=C1	4902.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
iso-A2E(9,13-di-cis),1TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C2=CC=[N+](CCO[Si](C)(C)C)C(/C=C(C)\C=C\C=C(C)\C=C\C3=C(C)CCCC3(C)C)=C2)C(C)(C)CCC1	4927.7	Semi standard non polar	33892256
iso-A2E(9,13-di-cis),1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C2=CC=[N+](CCO[Si](C)(C)C(C)(C)C)C(/C=C(C)\C=C\C=C(C)\C=C\C3=C(C)CCCC3(C)C)=C2)C(C)(C)CCC1	5128.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - iso-A2E(9,13-di-cis) GC-MS (1 TMS) - 70eV, Positive	splash10-0002-3000029000-0aa53cf9f7547cd7f24a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - iso-A2E(9,13-di-cis) GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1000090000-d130c41737e15e8355c6	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - iso-A2E(9,13-di-cis) GC-MS ("iso-A2E(9,13-di-cis),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - iso-A2E(9,13-di-cis) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	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 - iso-A2E(9,13-di-cis) 10V, Positive-QTOF	splash10-0006-0202590000-f4e28ac2d66009f6f3fa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-A2E(9,13-di-cis) 20V, Positive-QTOF	splash10-0zgl-0403910000-ef91fbc7a6e984318a6a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-A2E(9,13-di-cis) 40V, Positive-QTOF	splash10-0m16-0303940000-9be417d40ff593f6d299	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769872

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE5755

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for iso-A2E(9,13-di-cis) (HMDB0060195)

MOL for HMDB0060195 (iso-A2E(9,13-di-cis))

3D MOL for HMDB0060195 (iso-A2E(9,13-di-cis))

3D SDF for HMDB0060195 (iso-A2E(9,13-di-cis))

3D-SDF for HMDB0060195 (iso-A2E(9,13-di-cis))

PDB for HMDB0060195 (iso-A2E(9,13-di-cis))

3D PDB for HMDB0060195 (iso-A2E(9,13-di-cis))

SMILES for HMDB0060195 (iso-A2E(9,13-di-cis))

INCHI for HMDB0060195 (iso-A2E(9,13-di-cis))

Structure for HMDB0060195 (iso-A2E(9,13-di-cis))

3D Structure for HMDB0060195 (iso-A2E(9,13-di-cis))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra