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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:57:20 UTC

Update Date

2021-09-24 10:57:20 UTC

HMDB ID

HMDB0304591

Secondary Accession Numbers

None

Metabolite Identification

Common Name

caffeoyl hexose

Description

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate.

Structure

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


  Mrv1652308141918282D          

 59 62  0  0  1  0            999 V2000
   -8.9563    8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    5.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2263    7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9563    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1462    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    7.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    6.1512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3920    5.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0448    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    5.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5754    6.3532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6857    6.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3856    6.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3054    5.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4752    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    5.4177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9257    5.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2052    6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4964    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0660    3.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457    3.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    6.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    5.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    7.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    6.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    6.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 35  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  2  0  0  0  0
 38 34  1  0  0  0  0
 39 30  1  0  0  0  0
 39 34  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 41 37  1  6  0  0  0
 42 29  1  0  0  0  0
 40 42  1  0  0  0  0
 43 31  1  0  0  0  0
 40 43  1  0  0  0  0
 44 23  1  0  0  0  0
 45  6  1  6  0  0  0
 45 32  1  0  0  0  0
 45 38  1  0  0  0  0
 43 45  1  0  0  0  0
 46  7  1  6  0  0  0
 46 33  1  0  0  0  0
 46 41  1  0  0  0  0
 42 46  1  0  0  0  0
 47 44  2  0  0  0  0
 39 48  1  0  0  0  0
 48 44  1  0  0  0  0
 49 12  1  0  0  0  0
 50 13  1  0  0  0  0
 51 15  1  0  0  0  0
 52 16  1  0  0  0  0
 36 53  1  6  0  0  0
 37 54  1  6  0  0  0
 39 55  1  1  0  0  0
 40 56  1  6  0  0  0
 41 57  1  1  0  0  0
 42 58  1  1  0  0  0
 43 59  1  1  0  0  0
M  END

HMDB0304591
     RDKit          3D
caffeoyl hexose
126129  0  0  0  0  0  0  0  0999 V2000
   14.1961    0.5188   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8349    0.8232    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086   -0.2486    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2213   -1.5693    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1898   -2.6517    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -2.7869   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101   -2.6358   -1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7005   -2.3048   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2162   -1.0756   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998    0.0392   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227    0.1129    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    0.3707    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    1.6897    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    2.1265   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    3.4756   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    3.9283   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    2.9276   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    2.6850   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    3.2809   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    1.7435   -2.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.4516   -1.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8821    1.6954   -2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    0.7616   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -0.1064   -0.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1254   -1.5591   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    0.0190   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.1111    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.1061    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -0.5939    1.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2971    0.0722   -0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5314   -0.3963   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710   -0.2319   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751   -0.9339    1.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4954   -2.3939    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.3110    1.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5452   -0.6356    3.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023   -0.2119    3.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002   -0.4776    2.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8901   -1.2787    2.5465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6716   -2.6368    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8754   -1.4193    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4005   -0.0511    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3755   -0.3212   -0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4814   -1.1861    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9017    0.9497   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7513    1.7638   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9063    0.6472   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.0663   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8644    1.3520    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2441    0.5503   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6138   -0.4070    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4760    1.7719   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9141    0.9547    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5605   -0.2827   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8754    0.0716    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1917   -1.8611    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3026   -1.4467    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210   -3.6231    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2897   -2.3757    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0183   -3.0376   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0065   -2.7567   -2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -3.1276   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   -2.4328   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -1.0874   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5631    0.8616   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -0.7094    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383    1.0188    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614   -0.3975    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.1258    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    1.7675    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498    2.4631    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    2.5138   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    1.4742   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    4.2555   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.3233    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    4.8663   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    4.1411   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    2.0038   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    3.4332   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    2.1347   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    2.7567   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    1.7309   -3.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    1.3629   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    0.1623   -3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -1.5434   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -2.2377   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -1.9311   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.2033    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.3354    2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    1.1689    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -1.6544    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257    1.1578    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -1.4422   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    0.2382   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -0.6014   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924    0.8602    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898   -2.8496    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806   -2.9060    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -2.5345    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.8043    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -1.6813    3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -0.0149    3.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515   -0.7653    4.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    0.8447    3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552    0.5402    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4662   -0.7011    3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5853   -2.9078    3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8424   -2.6940    3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6087   -3.4623    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7632   -1.9800    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8689    0.4804    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5413    0.5136    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8670   -0.8756   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4110   -1.0817   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3992    1.5563    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2133    2.2023   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196    1.1146   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1203    2.5472   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8904    1.0695   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9517   -0.4347   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5700    1.1592   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    0.0593   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -0.7303   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  6  7  2  0
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 11 12  1  0
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 18 20  1  0
 20 21  1  0
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 47124  1  0
 48125  1  0
 48126  1  0
M  END


  Mrv1652308141918282D          

 59 62  0  0  1  0            999 V2000
   -8.9563    8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    5.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2263    7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9563    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8207    5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    7.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    6.1512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3920    5.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0448    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5754    6.3532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6857    6.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3856    6.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3054    5.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4752    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    5.4177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9257    5.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2052    6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4964    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0660    3.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457    3.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    6.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    5.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    7.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    6.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    6.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
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 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
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 19 18  1  0  0  0  0
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 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 35  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  2  0  0  0  0
 38 34  1  0  0  0  0
 39 30  1  0  0  0  0
 39 34  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 41 37  1  6  0  0  0
 42 29  1  0  0  0  0
 40 42  1  0  0  0  0
 43 31  1  0  0  0  0
 40 43  1  0  0  0  0
 44 23  1  0  0  0  0
 45  6  1  6  0  0  0
 45 32  1  0  0  0  0
 45 38  1  0  0  0  0
 43 45  1  0  0  0  0
 46  7  1  6  0  0  0
 46 33  1  0  0  0  0
 46 41  1  0  0  0  0
 42 46  1  0  0  0  0
 47 44  2  0  0  0  0
 39 48  1  0  0  0  0
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 49 12  1  0  0  0  0
 50 13  1  0  0  0  0
 51 15  1  0  0  0  0
 52 16  1  0  0  0  0
 36 53  1  6  0  0  0
 37 54  1  6  0  0  0
 39 55  1  1  0  0  0
 40 56  1  6  0  0  0
 41 57  1  1  0  0  0
 42 58  1  1  0  0  0
 43 59  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304591

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]3(C)CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

> <INCHI_KEY>
DWTYTVTUGPAKRN-MRDGGECFSA-N

> <FORMULA>
C46H78O2

> <MOLECULAR_WEIGHT>
663.128

> <EXACT_MASS>
662.600181752

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.20004525950395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.37

> <JCHEM_LOGP>
14.486256046000005

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
210.19170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304591
     RDKit          3D
caffeoyl hexose
126129  0  0  0  0  0  0  0  0999 V2000
   14.1961    0.5188   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8349    0.8232    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086   -0.2486    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2213   -1.5693    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1898   -2.6517    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -2.7869   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101   -2.6358   -1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7005   -2.3048   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2162   -1.0756   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998    0.0392   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227    0.1129    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    0.3707    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    1.6897    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    2.1265   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    3.4756   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    3.9283   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    2.9276   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    2.6850   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    3.2809   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    1.7435   -2.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.4516   -1.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8821    1.6954   -2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    0.7616   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -0.1064   -0.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1254   -1.5591   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    0.0190   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.1111    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.1061    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -0.5939    1.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2971    0.0722   -0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0     -16.718  16.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.881  11.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.503   9.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.243  13.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.169   9.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.933   8.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.586   9.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.222  14.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.214  13.606   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.718  12.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.710  10.986   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.214   9.531   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.206   8.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.694   8.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.686   7.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.173   7.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.678  10.404   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.173  11.859   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.661  12.150   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.653  10.986   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.141  11.277   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.133  10.113   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.865  10.738   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.547  11.534   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.420  12.732   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.933  13.023   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.749  13.120   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.249  13.469   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.092   8.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.445   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.420   8.658   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.957   9.531   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.596  10.986   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.532  10.687   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.214  11.482   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.198  10.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.084  11.277   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.100   9.531   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.941  11.859   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.880  11.585   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.453  12.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.437  10.404   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.620  10.404   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.925  10.113   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.461  10.986   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.116  11.859   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.612   9.240   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0     -17.727   9.240   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0     -15.710   6.912   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0     -13.190   6.039   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0     -10.165   6.621   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.895  12.278   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.517   9.994   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.108  10.695   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.445  13.314   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.187  12.399   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.949  10.695   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.429  11.568   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   51                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   44                                                       
CONECT   24   25   36                                                       
CONECT   25   24   37                                                       
CONECT   26   27   38                                                       
CONECT   27   26   40                                                       
CONECT   28   29   41                                                       
CONECT   29   28   42                                                       
CONECT   30   32   39                                                       
CONECT   31   33   43                                                       
CONECT   32   30   45                                                       
CONECT   33   31   46                                                       
CONECT   34   38   39                                                       
CONECT   35    2    3   36                                                  
CONECT   36    4   24   35   53                                             
CONECT   37    5   25   41   54                                             
CONECT   38   26   34   45                                                  
CONECT   39   30   34   48   55                                             
CONECT   40   27   42   43   56                                             
CONECT   41   28   37   46   57                                             
CONECT   42   29   40   46   58                                             
CONECT   43   31   40   45   59                                             
CONECT   44   23   47   48                                                  
CONECT   45    6   32   38   43                                             
CONECT   46    7   33   41   42                                             
CONECT   47   44                                                            
CONECT   48   39   44                                                       
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   36                                                            
CONECT   54   37                                                            
CONECT   55   39                                                            
CONECT   56   40                                                            
CONECT   57   41                                                            
CONECT   58   42                                                            
CONECT   59   43                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

COMPND    HMDB0304591
HETATM    1  C1  UNL     1      14.196   0.519  -0.169  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.835   0.823   0.363  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.809  -0.249   0.040  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.221  -1.569   0.630  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.190  -2.652   0.298  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.097  -2.787  -1.150  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.010  -2.636  -1.836  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.701  -2.305  -1.263  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.216  -1.076  -1.866  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.900   0.039  -1.216  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.023   0.113   0.231  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.770   0.371   0.971  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.142   1.690   0.846  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.776   2.126  -0.523  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.987   3.476  -0.450  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.591   3.928  -1.814  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.707   2.928  -2.530  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.468   2.685  -1.790  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.135   3.281  -0.727  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.570   1.743  -2.252  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.377   1.452  -1.603  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.882   1.695  -2.336  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.009   0.762  -2.192  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.067  -0.106  -0.981  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.125  -1.559  -1.486  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.838   0.019  -0.179  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.850   0.111   1.118  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.069   0.106   1.970  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.165  -0.594   1.216  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.297   0.072  -0.137  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.531  -0.396  -0.871  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.771  -0.232  -0.063  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.675  -0.934   1.303  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.495  -2.394   1.127  1.00  0.00           C  
HETATM   35  C33 UNL     1      -4.439  -0.311   1.919  1.00  0.00           C  
HETATM   36  C34 UNL     1      -4.545  -0.636   3.353  1.00  0.00           C  
HETATM   37  C35 UNL     1      -6.002  -0.212   3.600  1.00  0.00           C  
HETATM   38  C36 UNL     1      -6.700  -0.478   2.254  1.00  0.00           C  
HETATM   39  C37 UNL     1      -7.890  -1.279   2.547  1.00  0.00           C  
HETATM   40  C38 UNL     1      -7.672  -2.637   3.125  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.875  -1.419   1.412  1.00  0.00           C  
HETATM   42  C40 UNL     1      -9.401  -0.051   0.964  1.00  0.00           C  
HETATM   43  C41 UNL     1     -10.375  -0.321  -0.168  1.00  0.00           C  
HETATM   44  C42 UNL     1     -11.481  -1.186   0.350  1.00  0.00           C  
HETATM   45  C43 UNL     1     -10.902   0.950  -0.772  1.00  0.00           C  
HETATM   46  C44 UNL     1      -9.751   1.764  -1.326  1.00  0.00           C  
HETATM   47  C45 UNL     1     -11.906   0.647  -1.860  1.00  0.00           C  
HETATM   48  C46 UNL     1       0.436   0.066  -0.919  1.00  0.00           C  
HETATM   49  H1  UNL     1      14.864   1.352   0.185  1.00  0.00           H  
HETATM   50  H2  UNL     1      14.244   0.550  -1.273  1.00  0.00           H  
HETATM   51  H3  UNL     1      14.614  -0.407   0.266  1.00  0.00           H  
HETATM   52  H4  UNL     1      12.476   1.772  -0.088  1.00  0.00           H  
HETATM   53  H5  UNL     1      12.914   0.955   1.471  1.00  0.00           H  
HETATM   54  H6  UNL     1      11.561  -0.283  -1.019  1.00  0.00           H  
HETATM   55  H7  UNL     1      10.875   0.072   0.590  1.00  0.00           H  
HETATM   56  H8  UNL     1      13.192  -1.861   0.169  1.00  0.00           H  
HETATM   57  H9  UNL     1      12.303  -1.447   1.734  1.00  0.00           H  
HETATM   58  H10 UNL     1      11.621  -3.623   0.711  1.00  0.00           H  
HETATM   59  H11 UNL     1      10.290  -2.376   0.839  1.00  0.00           H  
HETATM   60  H12 UNL     1      12.018  -3.038  -1.721  1.00  0.00           H  
HETATM   61  H13 UNL     1      10.007  -2.757  -2.953  1.00  0.00           H  
HETATM   62  H14 UNL     1       8.000  -3.128  -1.684  1.00  0.00           H  
HETATM   63  H15 UNL     1       8.589  -2.433  -0.190  1.00  0.00           H  
HETATM   64  H16 UNL     1       8.107  -1.087  -2.966  1.00  0.00           H  
HETATM   65  H17 UNL     1       7.563   0.862  -1.875  1.00  0.00           H  
HETATM   66  H18 UNL     1       8.625  -0.709   0.678  1.00  0.00           H  
HETATM   67  H19 UNL     1       8.738   1.019   0.402  1.00  0.00           H  
HETATM   68  H20 UNL     1       5.961  -0.397   0.646  1.00  0.00           H  
HETATM   69  H21 UNL     1       6.933   0.126   2.078  1.00  0.00           H  
HETATM   70  H22 UNL     1       5.254   1.768   1.555  1.00  0.00           H  
HETATM   71  H23 UNL     1       6.850   2.463   1.330  1.00  0.00           H  
HETATM   72  H24 UNL     1       6.754   2.514  -0.992  1.00  0.00           H  
HETATM   73  H25 UNL     1       5.215   1.474  -1.148  1.00  0.00           H  
HETATM   74  H26 UNL     1       5.688   4.256  -0.040  1.00  0.00           H  
HETATM   75  H27 UNL     1       4.202   3.323   0.276  1.00  0.00           H  
HETATM   76  H28 UNL     1       4.024   4.866  -1.752  1.00  0.00           H  
HETATM   77  H29 UNL     1       5.511   4.141  -2.392  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.206   2.004  -2.822  1.00  0.00           H  
HETATM   79  H31 UNL     1       3.429   3.433  -3.499  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.339   2.135  -0.695  1.00  0.00           H  
HETATM   81  H33 UNL     1      -1.260   2.757  -2.173  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.601   1.731  -3.437  1.00  0.00           H  
HETATM   83  H35 UNL     1      -2.970   1.363  -2.165  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.154   0.162  -3.145  1.00  0.00           H  
HETATM   85  H37 UNL     1      -2.679  -1.543  -2.453  1.00  0.00           H  
HETATM   86  H38 UNL     1      -2.545  -2.238  -0.750  1.00  0.00           H  
HETATM   87  H39 UNL     1      -1.107  -1.931  -1.737  1.00  0.00           H  
HETATM   88  H40 UNL     1       0.098   0.203   1.699  1.00  0.00           H  
HETATM   89  H41 UNL     1      -1.879  -0.335   2.971  1.00  0.00           H  
HETATM   90  H42 UNL     1      -2.402   1.169   2.154  1.00  0.00           H  
HETATM   91  H43 UNL     1      -2.875  -1.654   1.168  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.426   1.158   0.047  1.00  0.00           H  
HETATM   93  H45 UNL     1      -4.446  -1.442  -1.224  1.00  0.00           H  
HETATM   94  H46 UNL     1      -4.633   0.238  -1.775  1.00  0.00           H  
HETATM   95  H47 UNL     1      -6.624  -0.601  -0.649  1.00  0.00           H  
HETATM   96  H48 UNL     1      -5.892   0.860   0.154  1.00  0.00           H  
HETATM   97  H49 UNL     1      -6.290  -2.850   0.500  1.00  0.00           H  
HETATM   98  H50 UNL     1      -5.281  -2.906   2.061  1.00  0.00           H  
HETATM   99  H51 UNL     1      -4.570  -2.534   0.491  1.00  0.00           H  
HETATM  100  H52 UNL     1      -4.609   0.804   1.822  1.00  0.00           H  
HETATM  101  H53 UNL     1      -4.370  -1.681   3.602  1.00  0.00           H  
HETATM  102  H54 UNL     1      -3.845  -0.015   3.951  1.00  0.00           H  
HETATM  103  H55 UNL     1      -6.452  -0.765   4.419  1.00  0.00           H  
HETATM  104  H56 UNL     1      -5.971   0.845   3.862  1.00  0.00           H  
HETATM  105  H57 UNL     1      -7.055   0.540   1.915  1.00  0.00           H  
HETATM  106  H58 UNL     1      -8.466  -0.701   3.334  1.00  0.00           H  
HETATM  107  H59 UNL     1      -8.585  -2.908   3.740  1.00  0.00           H  
HETATM  108  H60 UNL     1      -6.842  -2.694   3.857  1.00  0.00           H  
HETATM  109  H61 UNL     1      -7.609  -3.462   2.388  1.00  0.00           H  
HETATM  110  H62 UNL     1      -9.763  -1.980   1.772  1.00  0.00           H  
HETATM  111  H63 UNL     1      -8.495  -1.911   0.528  1.00  0.00           H  
HETATM  112  H64 UNL     1      -9.869   0.480   1.796  1.00  0.00           H  
HETATM  113  H65 UNL     1      -8.541   0.514   0.517  1.00  0.00           H  
HETATM  114  H66 UNL     1      -9.867  -0.876  -1.002  1.00  0.00           H  
HETATM  115  H67 UNL     1     -11.616  -0.937   1.431  1.00  0.00           H  
HETATM  116  H68 UNL     1     -11.145  -2.246   0.300  1.00  0.00           H  
HETATM  117  H69 UNL     1     -12.411  -1.082  -0.226  1.00  0.00           H  
HETATM  118  H70 UNL     1     -11.399   1.556   0.004  1.00  0.00           H  
HETATM  119  H71 UNL     1      -9.213   2.202  -0.471  1.00  0.00           H  
HETATM  120  H72 UNL     1      -9.020   1.115  -1.859  1.00  0.00           H  
HETATM  121  H73 UNL     1     -10.120   2.547  -2.001  1.00  0.00           H  
HETATM  122  H74 UNL     1     -12.890   1.070  -1.612  1.00  0.00           H  
HETATM  123  H75 UNL     1     -11.952  -0.435  -2.104  1.00  0.00           H  
HETATM  124  H76 UNL     1     -11.570   1.159  -2.800  1.00  0.00           H  
HETATM  125  H77 UNL     1       1.267   0.059  -0.200  1.00  0.00           H  
HETATM  126  H78 UNL     1       0.540  -0.730  -1.681  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7    7   60
CONECT    7    8   61
CONECT    8    9   62   63
CONECT    9   10   10   64
CONECT   10   11   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   48   80
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   26   30
CONECT   25   85   86   87
CONECT   26   27   27   48
CONECT   27   28   88
CONECT   28   29   89   90
CONECT   29   30   35   91
CONECT   30   31   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   35   38
CONECT   34   97   98   99
CONECT   35   36  100
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38   39  105
CONECT   39   40   41  106
CONECT   40  107  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44   45  114
CONECT   44  115  116  117
CONECT   45   46   47  118
CONECT   46  119  120  121
CONECT   47  122  123  124
CONECT   48  125  126
END

HMDB0304591
     RDKit          3D
caffeoyl hexose
126129  0  0  0  0  0  0  0  0999 V2000
   14.1961    0.5188   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8349    0.8232    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086   -0.2486    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2213   -1.5693    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1898   -2.6517    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -2.7869   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101   -2.6358   -1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7005   -2.3048   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2162   -1.0756   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998    0.0392   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227    0.1129    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    0.3707    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    1.6897    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    2.1265   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    3.4756   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    3.9283   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    2.9276   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    2.6850   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    3.2809   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    1.7435   -2.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.4516   -1.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8821    1.6954   -2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    0.7616   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -0.1064   -0.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1254   -1.5591   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    0.0190   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.1111    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.1061    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -0.5939    1.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2971    0.0722   -0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5314   -0.3963   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710   -0.2319   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751   -0.9339    1.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4954   -2.3939    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.3110    1.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5452   -0.6356    3.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023   -0.2119    3.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002   -0.4776    2.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8901   -1.2787    2.5465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6716   -2.6368    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8754   -1.4193    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4005   -0.0511    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3755   -0.3212   -0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4814   -1.1861    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9017    0.9497   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7513    1.7638   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9063    0.6472   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.0663   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8644    1.3520    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2441    0.5503   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6138   -0.4070    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4760    1.7719   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9141    0.9547    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8689    0.4804    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5413    0.5136    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-Dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₄₆H₇₈O₂

Average Molecular Weight

663.128

Monoisotopic Molecular Weight

662.600181752

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]3(C)CC[C@]21[H]

InChI Identifier

InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

InChI Key

DWTYTVTUGPAKRN-MRDGGECFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Delta-5-steroid
Octadecanoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Steryl esters (LMST01020067 )

Ontology

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	10.37	ALOGPS
logP	14.49	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	210.19 m³·mol⁻¹	ChemAxon
Polarizability	88.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	266.024	32859911
AllCCS	[M+H-H2O]+	265.703	32859911
AllCCS	[M+Na]+	266.367	32859911
AllCCS	[M+NH4]+	266.295	32859911
AllCCS	[M-H]-	219.608	32859911
AllCCS	[M+Na-2H]-	226.012	32859911
AllCCS	[M+HCOO]-	233.112	32859911
DeepCCS	[M-2H]-	302.347	30932474
DeepCCS	[M+Na]+	276.121	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - caffeoyl hexose 10V, Positive-QTOF	splash10-03ei-6039178000-c6fbfd606486d3653318	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - caffeoyl hexose 20V, Positive-QTOF	splash10-03di-9210003000-2bb578ba40c98f7cfcd0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - caffeoyl hexose 40V, Positive-QTOF	splash10-00o3-9000000000-bdd8a6b578ea3f677dee	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - caffeoyl hexose 10V, Negative-QTOF	splash10-03di-0010009000-29561705b5788913a9eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - caffeoyl hexose 20V, Negative-QTOF	splash10-03di-0015009000-f489048fa8bf137341d4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - caffeoyl hexose 40V, Negative-QTOF	splash10-0bta-5834119000-1ac8c18916276416fc0e	2021-10-21	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

FDB093531

KNApSAcK ID

Not Available

Chemspider ID

103883714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for caffeoyl hexose (HMDB0304591)

MOL for HMDB0304591 (caffeoyl hexose)

3D MOL for HMDB0304591 (caffeoyl hexose)

3D SDF for HMDB0304591 (caffeoyl hexose)

3D-SDF for HMDB0304591 (caffeoyl hexose)

PDB for HMDB0304591 (caffeoyl hexose)

3D PDB for HMDB0304591 (caffeoyl hexose)

SMILES for HMDB0304591 (caffeoyl hexose)

INCHI for HMDB0304591 (caffeoyl hexose)

Structure for HMDB0304591 (caffeoyl hexose)

3D Structure for HMDB0304591 (caffeoyl hexose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra