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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:46:22 UTC

Update Date

2021-09-24 11:46:22 UTC

HMDB ID

HMDB0304700

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Linalool (8-hydroxydihydro-)

Description

limonin 17-beta-D-glucoside, also known as beta-D-glucosyl-limonin, belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Based on a literature review very few articles have been published on limonin 17-beta-D-glucoside.

Structure

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


  Mrv1652304022019473D          

 46 52  0  0  0  0            999 V2000
   -5.3466   -0.5555    3.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198    0.5625    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.0044    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    2.2954   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -0.5737   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.2351   -3.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.8652   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    1.0404   -4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    1.7752    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -2.5665   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611   -0.6400   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    1.9634   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.1758   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    0.8253   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.8325   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1715   -0.0324   -0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0175    0.3302    1.3747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3039    1.9344    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -1.6564    0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6068   -1.9435   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -1.7751    0.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2480   -2.1704    1.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9232   -2.3928    0.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9466    0.4292   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1786    2.9281    0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1859    3.3811    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -1.1099   -0.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2981   -0.2812    1.7034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6501    0.3766   -0.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6988    1.3844    0.0806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6254   -0.2603    0.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2012    1.5674    0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0972   -0.2730   -1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    2.4625    2.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5302   -2.5621   -1.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -1.0684    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -3.2753    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -2.8002    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    2.8685    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    4.6034    2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    2.0697   -3.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563   -0.5647   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -1.1968   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.9379   -0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -1.4926    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    2.5723   -0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
 29  3  1  1  0  0  0
 30  4  1  6  0  0  0
  5  7  1  0  0  0  0
 16  5  1  6  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 29  1  0  0  0  0
  8 41  1  0  0  0  0
 17  9  1  6  0  0  0
  9 18  1  0  0  0  0
 19 10  1  6  0  0  0
 10 20  1  0  0  0  0
 15 11  1  6  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 41  1  0  0  0  0
 31 13  1  6  0  0  0
 13 42  1  0  0  0  0
 14 24  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 28  1  0  0  0  0
 17 31  1  0  0  0  0
 18 30  1  0  0  0  0
 18 34  2  0  0  0  0
 19 31  1  0  0  0  0
 19 45  1  0  0  0  0
 20 35  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  1  0  0  0
 22 23  1  0  0  0  0
 22 37  1  6  0  0  0
 23 27  1  0  0  0  0
 23 38  1  1  0  0  0
 24 29  1  0  0  0  0
 24 44  1  6  0  0  0
 25 26  1  1  0  0  0
 25 32  1  0  0  0  0
 25 46  1  0  0  0  0
 26 39  2  0  0  0  0
 26 40  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  6  0  0  0
 28 45  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 46  1  6  0  0  0
M  END

HMDB0304700
     RDKit          3D
Linalool (8-hydroxydihydro-)
 88 94  0  0  0  0  0  0  0  0999 V2000
    5.1540   -3.1586    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975   -1.8538   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -2.1145   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -0.8713    0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -0.1724    1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0274    1.1191    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    2.1723    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    3.1791    1.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171    2.0968   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.8123   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0043    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6805   -1.4957   -0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0408   -1.8104   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.3495   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -2.0139   -2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -0.0758   -0.8250 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2087    0.9374   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2990    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8954    1.7184    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    2.0379    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    0.8542    0.6442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6398    0.6962    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    1.3035    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8837    0.4097    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.3757   -1.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8639    1.0206   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    0.2529   -0.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6924    0.0589    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185   -0.7380    1.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581   -1.0561   -1.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3708   -1.2429   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -1.0553   -2.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3065   -2.1659   -3.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -0.9218   -1.7105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8943   -0.9663   -2.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    2.5354    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    3.8437    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    4.6445    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    3.8313    2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    2.5616    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -0.3246   -0.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8147   -1.3049   -0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -1.7364    0.4494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7024   -2.2335    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -3.0914    2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -1.8045    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -3.9126    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -3.4508    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -3.0373    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -1.7356   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -1.7178   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   -3.2156   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.7848    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    1.4308    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.8955    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    0.3401   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.8644   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.9531    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -2.9050   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -1.2485   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    1.2255   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    0.5372   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.8579   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -0.3030    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    1.8754    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    2.4787    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    2.7630    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    2.6048   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.7150    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    1.6508    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0737    2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.6806   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    1.0969   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.8226   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    1.0225    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939   -0.3549    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067   -0.9363    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705   -1.8707   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -0.4547   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.1068   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -2.3985   -3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -1.8021   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -1.8634   -2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    4.3011   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    5.7329    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.7678    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -2.3837    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -2.3620    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 21 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 12  2  1  0
 41 16  1  0
 11  5  1  0
 34 25  1  0
 40 36  2  0
 43 41  1  0
 18 11  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
 10 56  1  0
 10 57  1  0
 12 58  1  1
 13 59  1  0
 13 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  6
 25 73  1  6
 27 74  1  1
 28 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  1
 31 79  1  0
 32 80  1  6
 33 81  1  0
 34 82  1  1
 35 83  1  0
 37 84  1  0
 38 85  1  0
 40 86  1  0
 43 87  1  6
 46 88  1  0
M  END


  Mrv1652304022019473D          

 46 52  0  0  0  0            999 V2000
   -5.3466   -0.5555    3.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198    0.5625    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.0044    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    2.2954   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -0.5737   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.2351   -3.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.8652   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    1.0404   -4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    1.7752    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -2.5665   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611   -0.6400   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    1.9634   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.1758   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    0.8253   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.8325   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1715   -0.0324   -0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0175    0.3302    1.3747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3039    1.9344    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -1.6564    0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6068   -1.9435   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -1.7751    0.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2480   -2.1704    1.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9232   -2.3928    0.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9466    0.4292   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1786    2.9281    0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1859    3.3811    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -1.1099   -0.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2981   -0.2812    1.7034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6501    0.3766   -0.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6988    1.3844    0.0806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6254   -0.2603    0.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2012    1.5674    0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0972   -0.2730   -1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    2.4625    2.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5302   -2.5621   -1.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -1.0684    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -3.2753    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -2.8002    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    2.8685    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    4.6034    2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    2.0697   -3.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563   -0.5647   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -1.1968   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.9379   -0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -1.4926    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    2.5723   -0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
 29  3  1  1  0  0  0
 30  4  1  6  0  0  0
  5  7  1  0  0  0  0
 16  5  1  6  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 29  1  0  0  0  0
  8 41  1  0  0  0  0
 17  9  1  6  0  0  0
  9 18  1  0  0  0  0
 19 10  1  6  0  0  0
 10 20  1  0  0  0  0
 15 11  1  6  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 41  1  0  0  0  0
 31 13  1  6  0  0  0
 13 42  1  0  0  0  0
 14 24  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 28  1  0  0  0  0
 17 31  1  0  0  0  0
 18 30  1  0  0  0  0
 18 34  2  0  0  0  0
 19 31  1  0  0  0  0
 19 45  1  0  0  0  0
 20 35  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  1  0  0  0
 22 23  1  0  0  0  0
 22 37  1  6  0  0  0
 23 27  1  0  0  0  0
 23 38  1  1  0  0  0
 24 29  1  0  0  0  0
 24 44  1  6  0  0  0
 25 26  1  1  0  0  0
 25 32  1  0  0  0  0
 25 46  1  0  0  0  0
 26 39  2  0  0  0  0
 26 40  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  6  0  0  0
 28 45  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 46  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304700

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=COC=C2)[C@@]11O[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1

> <INCHI_KEY>
FYIKIBQJAJRKQM-WNCNYDOCSA-N

> <FORMULA>
C32H42O14

> <MOLECULAR_WEIGHT>
650.674

> <EXACT_MASS>
650.257456032

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.2595235636455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(R)-(furan-3-yl)({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane]-3-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.021884370666664238

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210048392067828

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.967095090298173

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888674246588524

> <JCHEM_POLAR_SURFACE_AREA>
214.94999999999996

> <JCHEM_REFRACTIVITY>
150.62470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(R)-furan-3-yl({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane]-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304700
     RDKit          3D
Linalool (8-hydroxydihydro-)
 88 94  0  0  0  0  0  0  0  0999 V2000
    5.1540   -3.1586    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975   -1.8538   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -2.1145   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -0.8713    0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -0.1724    1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0274    1.1191    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    2.1723    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    3.1791    1.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171    2.0968   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.8123   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0043    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6805   -1.4957   -0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0408   -1.8104   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.3495   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -2.0139   -2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -0.0758   -0.8250 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2087    0.9374   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2990    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8954    1.7184    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    2.0379    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    0.8542    0.6442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6398    0.6962    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    1.3035    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8837    0.4097    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.3757   -1.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8639    1.0206   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    0.2529   -0.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6924    0.0589    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185   -0.7380    1.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581   -1.0561   -1.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3708   -1.2429   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -1.0553   -2.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3065   -2.1659   -3.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -0.9218   -1.7105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8943   -0.9663   -2.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    2.5354    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    3.8437    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    4.6445    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    3.8313    2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    2.5616    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -0.3246   -0.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8147   -1.3049   -0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -1.7364    0.4494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7024   -2.2335    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -3.0914    2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -1.8045    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -3.9126    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -3.4508    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -3.0373    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -1.7356   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -1.7178   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   -3.2156   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.7848    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    1.4308    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.8955    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    0.3401   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.8644   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.9531    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -2.9050   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -1.2485   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    1.2255   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    0.5372   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.8579   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -0.3030    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    1.8754    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    2.4787    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    2.7630    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    2.6048   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.7150    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    1.6508    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0737    2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.6806   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    1.0969   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.8226   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    1.0225    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939   -0.3549    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067   -0.9363    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705   -1.8707   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -0.4547   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.1068   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -2.3985   -3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -1.8021   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -1.8634   -2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    4.3011   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    5.7329    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.7678    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -2.3837    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -2.3620    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 21 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 12  2  1  0
 41 16  1  0
 11  5  1  0
 34 25  1  0
 40 36  2  0
 43 41  1  0
 18 11  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
 10 56  1  0
 10 57  1  0
 12 58  1  1
 13 59  1  0
 13 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  6
 25 73  1  6
 27 74  1  1
 28 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  1
 31 79  1  0
 32 80  1  6
 33 81  1  0
 34 82  1  1
 35 83  1  0
 37 84  1  0
 38 85  1  0
 40 86  1  0
 43 87  1  6
 46 88  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      -5.347  -0.556   3.204  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.520   0.563   1.421  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.974  -0.004   1.448  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.239   2.295  -1.012  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.397  -0.574  -1.195  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.601   0.235  -3.252  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.028  -0.865  -0.618  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.016   1.040  -4.292  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.804   1.775   1.478  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.425  -2.567  -0.729  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.861  -0.640  -1.903  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.708   1.963  -2.540  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.443   0.176  -1.125  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.045   0.825  -2.118  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.826  -0.833  -0.816  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.172  -0.032  -0.060  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.018   0.330   1.375  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.304   1.934   1.357  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.036  -1.656   0.406  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.607  -1.944  -1.368  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.335  -1.775   0.225  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.248  -2.170   1.206  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.923  -2.393   0.437  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.947   0.429  -0.700  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.179   2.928   0.470  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.186   3.381   1.389  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.663  -1.110  -0.260  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.298  -0.281   1.703  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.650   0.377  -0.019  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.699   1.384   0.081  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.625  -0.260   0.007  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.201   1.567   0.080  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.097  -0.273  -1.378  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.733   2.462   2.247  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.530  -2.562  -1.928  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.297  -1.068   0.982  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.599  -3.275   1.940  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.985  -2.800   1.333  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.268   2.869   1.684  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.950   4.603   2.094  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.678   2.070  -3.825  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.656  -0.565  -1.320  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.615  -1.197  -1.386  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.429  -0.938  -0.799  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.274  -1.493   1.088  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.358   2.572  -0.838  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5    7   16                                                       
CONECT    6    8   14                                                       
CONECT    7    5   29                                                       
CONECT    8    6   41                                                       
CONECT    9   17   18                                                       
CONECT   10   19   20                                                       
CONECT   11   15   33                                                       
CONECT   12   14   41                                                       
CONECT   13   31   42                                                       
CONECT   14    6   12   24                                                  
CONECT   15   11   21   43                                                  
CONECT   16    5   30   31                                                  
CONECT   17    9   28   31                                                  
CONECT   18    9   30   34                                                  
CONECT   19   10   31   45                                                  
CONECT   20   10   35   42                                                  
CONECT   21   15   22   36                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22   27   38                                                  
CONECT   24   14   29   44                                                  
CONECT   25   26   32   46                                                  
CONECT   26   25   39   40                                                  
CONECT   27   23   43   44                                                  
CONECT   28    1    2   17   45                                             
CONECT   29    3    7   24   32                                             
CONECT   30    4   16   18   32                                             
CONECT   31   13   16   17   19                                             
CONECT   32   25   29   30   46                                             
CONECT   33   11                                                            
CONECT   34   18                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   26                                                            
CONECT   40   26                                                            
CONECT   41    8   12                                                       
CONECT   42   13   20                                                       
CONECT   43   15   27                                                       
CONECT   44   24   27                                                       
CONECT   45   19   28                                                       
CONECT   46   25   32                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

COMPND    HMDB0304700
HETATM    1  C1  UNL     1       5.154  -3.159   0.665  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.098  -1.854  -0.148  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.905  -2.114  -1.374  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.617  -0.871   0.672  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.536  -0.172   1.242  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.027   1.119   1.822  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.237   2.172   0.826  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.919   3.179   1.149  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.717   2.097  -0.438  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.393   0.812  -0.973  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.668   0.004   0.013  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.680  -1.496  -0.347  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.041  -1.810  -1.615  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.635  -1.349  -1.516  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.729  -2.014  -2.007  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.316  -0.076  -0.825  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.209   0.937  -1.922  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.257   0.299   0.285  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.895   1.718   0.636  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.469   2.038   0.504  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.503   0.854   0.644  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.640   0.696   2.149  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.840   1.303   0.136  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.884   0.410   0.155  1.00  0.00           O  
HETATM   25  C20 UNL     1      -3.630   0.376  -1.022  1.00  0.00           C  
HETATM   26  O6  UNL     1      -4.864   1.021  -0.832  1.00  0.00           O  
HETATM   27  C21 UNL     1      -5.859   0.253  -0.312  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.692   0.059   1.164  1.00  0.00           C  
HETATM   29  O7  UNL     1      -6.718  -0.738   1.704  1.00  0.00           O  
HETATM   30  C23 UNL     1      -6.058  -1.056  -1.049  1.00  0.00           C  
HETATM   31  O8  UNL     1      -7.371  -1.243  -1.465  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.146  -1.055  -2.260  1.00  0.00           C  
HETATM   33  O9  UNL     1      -5.306  -2.166  -3.051  1.00  0.00           O  
HETATM   34  C25 UNL     1      -3.731  -0.922  -1.710  1.00  0.00           C  
HETATM   35  O10 UNL     1      -2.894  -0.966  -2.848  1.00  0.00           O  
HETATM   36  C26 UNL     1      -2.330   2.535   0.901  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.041   3.844   0.618  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.721   4.645   1.544  1.00  0.00           C  
HETATM   39  O11 UNL     1      -3.378   3.831   2.331  1.00  0.00           O  
HETATM   40  C29 UNL     1      -3.171   2.562   1.980  1.00  0.00           C  
HETATM   41  C30 UNL     1      -0.025  -0.325  -0.073  1.00  0.00           C  
HETATM   42  O12 UNL     1      -0.815  -1.305  -0.615  1.00  0.00           O  
HETATM   43  C31 UNL     1      -0.079  -1.736   0.449  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.702  -2.233   1.648  1.00  0.00           C  
HETATM   45  O13 UNL     1      -0.137  -3.091   2.370  1.00  0.00           O  
HETATM   46  O14 UNL     1      -1.939  -1.804   2.054  1.00  0.00           O  
HETATM   47  H1  UNL     1       4.630  -3.913   0.028  1.00  0.00           H  
HETATM   48  H2  UNL     1       6.217  -3.451   0.684  1.00  0.00           H  
HETATM   49  H3  UNL     1       4.695  -3.037   1.650  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.418  -1.736  -2.292  1.00  0.00           H  
HETATM   51  H5  UNL     1       6.957  -1.718  -1.287  1.00  0.00           H  
HETATM   52  H6  UNL     1       6.062  -3.216  -1.574  1.00  0.00           H  
HETATM   53  H7  UNL     1       3.977  -0.785   1.965  1.00  0.00           H  
HETATM   54  H8  UNL     1       4.407   1.431   2.691  1.00  0.00           H  
HETATM   55  H9  UNL     1       6.041   0.896   2.271  1.00  0.00           H  
HETATM   56  H10 UNL     1       5.415   0.340  -1.104  1.00  0.00           H  
HETATM   57  H11 UNL     1       3.977   0.864  -1.985  1.00  0.00           H  
HETATM   58  H12 UNL     1       3.099  -1.953   0.503  1.00  0.00           H  
HETATM   59  H13 UNL     1       3.094  -2.905  -1.788  1.00  0.00           H  
HETATM   60  H14 UNL     1       3.472  -1.248  -2.489  1.00  0.00           H  
HETATM   61  H15 UNL     1       0.215   1.225  -2.239  1.00  0.00           H  
HETATM   62  H16 UNL     1       1.673   0.537  -2.890  1.00  0.00           H  
HETATM   63  H17 UNL     1       1.808   1.858  -1.774  1.00  0.00           H  
HETATM   64  H18 UNL     1       2.003  -0.303   1.208  1.00  0.00           H  
HETATM   65  H19 UNL     1       2.272   1.875   1.692  1.00  0.00           H  
HETATM   66  H20 UNL     1       2.466   2.479   0.045  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.233   2.763   1.351  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.130   2.605  -0.370  1.00  0.00           H  
HETATM   69  H23 UNL     1      -1.648   0.715   2.533  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.189   1.651   2.586  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.045  -0.074   2.560  1.00  0.00           H  
HETATM   72  H26 UNL     1      -1.812   1.681  -0.929  1.00  0.00           H  
HETATM   73  H27 UNL     1      -3.113   1.097  -1.727  1.00  0.00           H  
HETATM   74  H28 UNL     1      -6.814   0.823  -0.456  1.00  0.00           H  
HETATM   75  H29 UNL     1      -5.776   1.022   1.729  1.00  0.00           H  
HETATM   76  H30 UNL     1      -4.694  -0.355   1.414  1.00  0.00           H  
HETATM   77  H31 UNL     1      -6.407  -0.936   2.644  1.00  0.00           H  
HETATM   78  H32 UNL     1      -5.771  -1.871  -0.357  1.00  0.00           H  
HETATM   79  H33 UNL     1      -7.728  -0.455  -1.912  1.00  0.00           H  
HETATM   80  H34 UNL     1      -5.360  -0.107  -2.808  1.00  0.00           H  
HETATM   81  H35 UNL     1      -4.425  -2.399  -3.439  1.00  0.00           H  
HETATM   82  H36 UNL     1      -3.460  -1.802  -1.092  1.00  0.00           H  
HETATM   83  H37 UNL     1      -2.514  -1.863  -2.964  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.434   4.301  -0.140  1.00  0.00           H  
HETATM   85  H39 UNL     1      -2.713   5.733   1.607  1.00  0.00           H  
HETATM   86  H40 UNL     1      -3.652   1.768   2.538  1.00  0.00           H  
HETATM   87  H41 UNL     1       0.821  -2.384   0.169  1.00  0.00           H  
HETATM   88  H42 UNL     1      -2.647  -2.362   2.489  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    4   12
CONECT    3   50   51   52
CONECT    4    5
CONECT    5    6   11   53
CONECT    6    7   54   55
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   56   57
CONECT   11   12   18
CONECT   12   13   58
CONECT   13   14   59   60
CONECT   14   15   15   16
CONECT   16   17   18   41
CONECT   17   61   62   63
CONECT   18   19   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   23   41
CONECT   22   69   70   71
CONECT   23   24   36   72
CONECT   24   25
CONECT   25   26   34   73
CONECT   26   27
CONECT   27   28   30   74
CONECT   28   29   75   76
CONECT   29   77
CONECT   30   31   32   78
CONECT   31   79
CONECT   32   33   34   80
CONECT   33   81
CONECT   34   35   82
CONECT   35   83
CONECT   36   37   40   40
CONECT   37   38   38   84
CONECT   38   39   85
CONECT   39   40
CONECT   40   86
CONECT   41   42   43
CONECT   42   43
CONECT   43   44   87
CONECT   44   45   45   46
CONECT   46   88
END

HMDB0304700
     RDKit          3D
Linalool (8-hydroxydihydro-)
 88 94  0  0  0  0  0  0  0  0999 V2000
    5.1540   -3.1586    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975   -1.8538   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -2.1145   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -0.8713    0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -0.1724    1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0274    1.1191    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    2.1723    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    3.1791    1.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171    2.0968   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.8123   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0043    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6805   -1.4957   -0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0408   -1.8104   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.3495   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -2.0139   -2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -0.0758   -0.8250 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2087    0.9374   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2990    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8954    1.7184    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    2.0379    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    0.8542    0.6442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6398    0.6962    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    1.3035    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8837    0.4097    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.3757   -1.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8639    1.0206   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    0.2529   -0.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6924    0.0589    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185   -0.7380    1.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581   -1.0561   -1.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3708   -1.2429   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -1.0553   -2.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3065   -2.1659   -3.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -0.9218   -1.7105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8943   -0.9663   -2.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    2.5354    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    3.8437    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    4.6445    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    3.8313    2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    2.5616    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -0.3246   -0.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8147   -1.3049   -0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -1.7364    0.4494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7024   -2.2335    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -3.0914    2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -1.8045    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -3.9126    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -3.4508    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -3.0373    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -1.7356   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -1.7178   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   -3.2156   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.7848    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    1.4308    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.8955    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    0.3401   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.8644   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.9531    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -2.9050   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -1.2485   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    1.2255   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    0.5372   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.8579   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -0.3030    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    1.8754    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    2.4787    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    2.7630    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    2.6048   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.7150    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    1.6508    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0737    2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.6806   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    1.0969   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.8226   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    1.0225    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939   -0.3549    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067   -0.9363    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705   -1.8707   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -0.4547   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.1068   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -2.3985   -3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -1.8021   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -1.8634   -2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    4.3011   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    5.7329    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.7678    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -2.3837    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -2.3620    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
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 32 33  1  0
 32 34  1  0
 34 35  1  0
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 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 21 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
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 44 46  1  0
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 41 16  1  0
 11  5  1  0
 34 25  1  0
 40 36  2  0
 43 41  1  0
 18 11  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
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 34 82  1  1
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 37 84  1  0
 38 85  1  0
 40 86  1  0
 43 87  1  6
 46 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
beta-D-Glucosyl-limonin	ChEBI
Glucosyl-limonin	ChEBI
Limonin 17-beta-D-glucopyranoside	ChEBI
b-D-Glucosyl-limonin	Generator
Β-D-glucosyl-limonin	Generator
Limonin 17-b-D-glucopyranoside	Generator
Limonin 17-β-D-glucopyranoside	Generator
Limonin 17-b-D-glucoside	Generator
Limonin 17-β-D-glucoside	Generator
Limonin 17-beta-D-glucoside	KEGG

Chemical Formula

C₃₂H₄₂O₁₄

Average Molecular Weight

650.674

Monoisotopic Molecular Weight

650.257456032

IUPAC Name

(1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(R)-(furan-3-yl)({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane]-3-carboxylic acid

Traditional Name

(1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(R)-furan-3-yl({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane]-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=COC=C2)[C@@]11O[C@@H]1C(O)=O

InChI Identifier

InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1

InChI Key

FYIKIBQJAJRKQM-WNCNYDOCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Oxane
Monosaccharide
Tetrahydrofuran
Heteroaromatic compound
Furan
Secondary alcohol
Ketone
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:16063 )
Limonoids (C06740 )

Ontology

Not Available

Grape (FooDB: FOOD00369)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.07	ALOGPS
logP	0.022	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.62 m³·mol⁻¹	ChemAxon
Polarizability	64.26 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	238.544	32859911
AllCCS	[M+H-H2O]+	237.73	32859911
AllCCS	[M+Na]+	239.46	32859911
AllCCS	[M+NH4]+	239.261	32859911
AllCCS	[M-H]-	235.499	32859911
AllCCS	[M+Na-2H]-	238.473	32859911
AllCCS	[M+HCOO]-	241.866	32859911
DeepCCS	[M-2H]-	264.701	30932474
DeepCCS	[M+Na]+	238.662	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Linalool (8-hydroxydihydro-),2TBDMS,isomer #10	CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=COC=C2)[C@@]12O[C@@H]2C(=O)O	4900.1	Semi standard non polar	33892256
Linalool (8-hydroxydihydro-),2TBDMS,isomer #10	CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=COC=C2)[C@@]12O[C@@H]2C(=O)O	4756.1	Standard non polar	33892256
Linalool (8-hydroxydihydro-),2TBDMS,isomer #10	CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C2=COC=C2)[C@@]12O[C@@H]2C(=O)O	5926.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 10V, Positive-QTOF	splash10-0fl9-0000917000-bfe75e7ec80677af9c2d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 20V, Positive-QTOF	splash10-0072-0100901000-91640fcc9e33f0e30027	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 40V, Positive-QTOF	splash10-009b-4850900000-b638dad6264ab4e29f09	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 10V, Negative-QTOF	splash10-052k-1100529000-a754f9af4a793a9b833e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 20V, Negative-QTOF	splash10-00kr-3100903000-fd0ece833f148ccf7534	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 40V, Negative-QTOF	splash10-0006-3001900000-87e3674aa349854cc7f3	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 10V, Positive-QTOF	splash10-0uei-0000509000-fd92c4cb1ff246463ac8	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 20V, Positive-QTOF	splash10-0udi-0000149000-669b4353d8af311bff2e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 40V, Positive-QTOF	splash10-0fb9-3400792000-99a822f7842a869fe7a9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 10V, Negative-QTOF	splash10-0a4i-0000009000-5ec0928b514b7a368062	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 20V, Negative-QTOF	splash10-0a4j-3000079000-2c963251348416217ee7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalool (8-hydroxydihydro-) 40V, Negative-QTOF	splash10-0006-9000811000-952e1ff9efa4a74f8ff2	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB097307

KNApSAcK ID

Not Available

Chemspider ID

21864802

KEGG Compound ID

C06740

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24820753

PDB ID

Not Available

ChEBI ID

16063

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Linalool (8-hydroxydihydro-) (HMDB0304700)

MOL for HMDB0304700 (Linalool (8-hydroxydihydro-))

3D MOL for HMDB0304700 (Linalool (8-hydroxydihydro-))

3D SDF for HMDB0304700 (Linalool (8-hydroxydihydro-))

3D-SDF for HMDB0304700 (Linalool (8-hydroxydihydro-))

PDB for HMDB0304700 (Linalool (8-hydroxydihydro-))

3D PDB for HMDB0304700 (Linalool (8-hydroxydihydro-))

SMILES for HMDB0304700 (Linalool (8-hydroxydihydro-))

INCHI for HMDB0304700 (Linalool (8-hydroxydihydro-))

Structure for HMDB0304700 (Linalool (8-hydroxydihydro-))

3D Structure for HMDB0304700 (Linalool (8-hydroxydihydro-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra