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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:37:10 UTC

Update Date

2022-03-07 02:53:52 UTC

HMDB ID

HMDB0033846

Secondary Accession Numbers

HMDB33846

Metabolite Identification

Common Name

Corchoroside A

Description

Corchoroside A, also known as erizimin or helvetikosid, belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Corchoroside A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241218022D          

 38 43  0  0  0  0            999 V2000
   -2.2380   -2.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -2.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -0.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0033846
     RDKit          3D
Corchoroside A
 80 85  0  0  0  0  0  0  0  0999 V2000
   -7.0098   -3.3991    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -1.9731   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432   -1.6240    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -0.4761    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.1669    0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -0.1831   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.2496    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.7786    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    0.4599    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.3603    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    2.4001    1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.0284   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.4773    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.2767    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    0.8647   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    2.3370    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    0.1901   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   -0.3133    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774   -1.5336    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -1.5722    2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289   -2.5688    2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -0.2912    2.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    0.5486    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -0.8864   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.5812   -1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    0.7555   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.7291   -2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    1.0587   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    1.1661   -2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    0.8008   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    1.2021   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    2.5717   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    1.1856   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    0.6673    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3061    0.2465    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4535    0.0553    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7292   -1.0045    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2508   -0.6558   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694   -3.9630   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289   -3.4165    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5242   -3.8609    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585   -1.8083   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.6723   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.4609   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.0129    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.8575   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -1.6404    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.6587    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    1.1369    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -0.8597   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.5738    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.4629    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.0504    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -0.4216    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    2.6365    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    2.6245   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    2.9836   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    0.9525   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -2.4144    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549    1.2938    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    1.0742    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -1.9073   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745   -0.8856   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.3673   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.4848   -2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    2.4671   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    2.0310   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.4452   -2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    2.1628   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -0.2541   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.3819   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    3.0100   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    1.7962    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    1.7092   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    1.3339   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    1.2723    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9879    1.0858    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8218   -0.8518    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5538   -1.5021    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270    0.2837   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  2  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
M  END


  Mrv0541 02241218022D          

 38 43  0  0  0  0            999 V2000
   -2.2380   -2.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -2.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -0.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033846

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3

> <INCHI_KEY>
QBILRDAMJUPXCX-UHFFFAOYSA-N

> <FORMULA>
C29H42O9

> <MOLECULAR_WEIGHT>
534.6384

> <EXACT_MASS>
534.282882942

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.94584883728218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
1.045049546666666

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.104915684586707

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182635668719507

> <JCHEM_PKA_STRONGEST_BASIC>
0.26898106528242993

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
135.27579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033846
     RDKit          3D
Corchoroside A
 80 85  0  0  0  0  0  0  0  0999 V2000
   -7.0098   -3.3991    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -1.9731   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432   -1.6240    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -0.4761    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.1669    0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -0.1831   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.2496    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.7786    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    0.4599    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.3603    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    2.4001    1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.0284   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.4773    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.2767    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    0.8647   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    2.3370    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    0.1901   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   -0.3133    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774   -1.5336    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -1.5722    2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289   -2.5688    2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -0.2912    2.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    0.5486    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -0.8864   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.5812   -1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    0.7555   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.7291   -2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    1.0587   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    1.1661   -2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    0.8008   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    1.2021   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    2.5717   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    1.1856   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    0.6673    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3061    0.2465    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4535    0.0553    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7292   -1.0045    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2508   -0.6558   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694   -3.9630   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289   -3.4165    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5242   -3.8609    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585   -1.8083   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.6723   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.4609   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.0129    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.8575   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -1.6404    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.6587    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    1.1369    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -0.8597   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.5738    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.4629    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.0504    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -0.4216    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    2.6365    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    2.6245   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    2.9836   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    0.9525   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -2.4144    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549    1.2938    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    1.0742    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -1.9073   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745   -0.8856   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.3673   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.4848   -2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    2.4671   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    2.0310   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.4452   -2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    2.1628   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -0.2541   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.3819   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    3.0100   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    1.7962    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    1.7092   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    1.3339   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    1.2723    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9879    1.0858    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8218   -0.8518    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5538   -1.5021    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270    0.2837   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  2  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.178  -3.965   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.569   0.655   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.148  -0.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.148  -1.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.569  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.873  -1.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.873  -3.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.569  -3.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.148  -3.258   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.148  -4.798   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.156  -3.965   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.461  -3.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.461  -1.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.156  -0.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.156   0.655   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.461   1.364   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.877   0.655   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.877   2.195   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.760  -2.425   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.760  -0.885   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.300  -1.364   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.250  -0.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.300   1.126   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.131   2.430   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.535   3.851   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.840   4.798   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.670   2.430   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.144   3.851   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.446   4.679   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.495  -3.205   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.495  -1.686   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.812  -0.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.129  -1.686   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.129  -3.205   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.812  -3.965   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.446  -3.965   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.446  -0.926   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.812   0.594   0.000  0.00  0.00           C+0
CONECT    1    7   30                                                       
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5    9   14                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14    4   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20   23                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   13   17   19   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   28                                                       
CONECT   27   24   28                                                       
CONECT   28   26   27   29                                                  
CONECT   29   28                                                            
CONECT   30    1   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   30   34                                                       
CONECT   36   34                                                            
CONECT   37   33                                                            
CONECT   38   32                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0033846
HETATM    1  C1  UNL     1      -7.010  -3.399   0.066  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.595  -1.973  -0.074  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.543  -1.624   0.806  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.973  -0.476   0.261  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.735  -0.167   0.765  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.727  -0.183  -0.187  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.748  -1.250   0.152  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.604  -0.779   0.977  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.090   0.460   0.482  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.250   1.360   1.662  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.866   2.400   1.556  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.431   0.028  -0.073  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.375  -0.477   0.977  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.627   0.277   1.159  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.257   0.865  -0.035  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.516   2.337   0.205  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.546   0.190  -0.477  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.368  -0.313   0.613  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.777  -1.534   0.861  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.590  -1.572   2.080  1.00  0.00           C  
HETATM   21  O4  UNL     1       8.129  -2.569   2.592  1.00  0.00           O  
HETATM   22  O5  UNL     1       7.650  -0.291   2.561  1.00  0.00           O  
HETATM   23  C18 UNL     1       6.924   0.549   1.713  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.120  -0.886  -1.444  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.699  -0.581  -1.871  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.451   0.756  -1.303  1.00  0.00           C  
HETATM   27  O6  UNL     1       3.898   1.729  -2.199  1.00  0.00           O  
HETATM   28  C22 UNL     1       2.016   1.059  -0.972  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.171   1.166  -2.211  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.278   0.801  -1.976  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.664   1.202  -0.569  1.00  0.00           C  
HETATM   32  O7  UNL     1      -0.313   2.572  -0.466  1.00  0.00           O  
HETATM   33  C26 UNL     1      -2.157   1.186  -0.368  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.905   0.667   0.493  1.00  0.00           C  
HETATM   35  C28 UNL     1      -7.306   0.246   0.816  1.00  0.00           C  
HETATM   36  O8  UNL     1      -7.454   0.055   2.205  1.00  0.00           O  
HETATM   37  C29 UNL     1      -7.729  -1.004   0.075  1.00  0.00           C  
HETATM   38  O9  UNL     1      -8.251  -0.656  -1.175  1.00  0.00           O  
HETATM   39  H1  UNL     1      -6.769  -3.963  -0.877  1.00  0.00           H  
HETATM   40  H2  UNL     1      -8.129  -3.416   0.150  1.00  0.00           H  
HETATM   41  H3  UNL     1      -6.524  -3.861   0.937  1.00  0.00           H  
HETATM   42  H4  UNL     1      -6.159  -1.808  -1.102  1.00  0.00           H  
HETATM   43  H5  UNL     1      -4.867  -0.672  -0.830  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.234  -0.461  -1.158  1.00  0.00           H  
HETATM   45  H7  UNL     1      -2.293  -2.013   0.786  1.00  0.00           H  
HETATM   46  H8  UNL     1      -1.431  -1.857  -0.735  1.00  0.00           H  
HETATM   47  H9  UNL     1       0.116  -1.640   1.066  1.00  0.00           H  
HETATM   48  H10 UNL     1      -0.992  -0.659   2.032  1.00  0.00           H  
HETATM   49  H11 UNL     1      -0.165   1.137   2.645  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.192  -0.860  -0.734  1.00  0.00           H  
HETATM   51  H13 UNL     1       2.618  -1.574   0.848  1.00  0.00           H  
HETATM   52  H14 UNL     1       1.796  -0.463   1.949  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.458   1.050   1.967  1.00  0.00           H  
HETATM   54  H16 UNL     1       4.380  -0.422   1.635  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.256   2.636   1.262  1.00  0.00           H  
HETATM   56  H18 UNL     1       5.555   2.624  -0.019  1.00  0.00           H  
HETATM   57  H19 UNL     1       3.867   2.984  -0.436  1.00  0.00           H  
HETATM   58  H20 UNL     1       6.107   0.953  -1.105  1.00  0.00           H  
HETATM   59  H21 UNL     1       6.559  -2.414   0.258  1.00  0.00           H  
HETATM   60  H22 UNL     1       7.655   1.294   1.283  1.00  0.00           H  
HETATM   61  H23 UNL     1       6.136   1.074   2.278  1.00  0.00           H  
HETATM   62  H24 UNL     1       5.108  -1.907  -1.002  1.00  0.00           H  
HETATM   63  H25 UNL     1       5.775  -0.886  -2.366  1.00  0.00           H  
HETATM   64  H26 UNL     1       2.992  -1.367  -1.543  1.00  0.00           H  
HETATM   65  H27 UNL     1       3.658  -0.485  -2.997  1.00  0.00           H  
HETATM   66  H28 UNL     1       3.232   2.467  -2.311  1.00  0.00           H  
HETATM   67  H29 UNL     1       2.046   2.031  -0.405  1.00  0.00           H  
HETATM   68  H30 UNL     1       1.584   0.445  -2.958  1.00  0.00           H  
HETATM   69  H31 UNL     1       1.252   2.163  -2.690  1.00  0.00           H  
HETATM   70  H32 UNL     1      -0.461  -0.254  -2.213  1.00  0.00           H  
HETATM   71  H33 UNL     1      -0.936   1.382  -2.673  1.00  0.00           H  
HETATM   72  H34 UNL     1      -0.854   3.010  -1.191  1.00  0.00           H  
HETATM   73  H35 UNL     1      -2.392   1.796   0.534  1.00  0.00           H  
HETATM   74  H36 UNL     1      -2.612   1.709  -1.232  1.00  0.00           H  
HETATM   75  H37 UNL     1      -5.862   1.334  -0.401  1.00  0.00           H  
HETATM   76  H38 UNL     1      -5.528   1.272   1.349  1.00  0.00           H  
HETATM   77  H39 UNL     1      -7.988   1.086   0.547  1.00  0.00           H  
HETATM   78  H40 UNL     1      -7.822  -0.852   2.362  1.00  0.00           H  
HETATM   79  H41 UNL     1      -8.554  -1.502   0.627  1.00  0.00           H  
HETATM   80  H42 UNL     1      -8.527   0.284  -1.214  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   37   42
CONECT    3    4
CONECT    4    5   34   43
CONECT    5    6
CONECT    6    7   33   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   12   31
CONECT   10   11   11   49
CONECT   12   13   28   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   17   26
CONECT   16   55   56   57
CONECT   17   18   24   58
CONECT   18   19   19   23
CONECT   19   20   59
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   60   61
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   27   28
CONECT   27   66
CONECT   28   29   67
CONECT   29   30   68   69
CONECT   30   31   70   71
CONECT   31   32   33
CONECT   32   72
CONECT   33   73   74
CONECT   34   35   75   76
CONECT   35   36   37   77
CONECT   36   78
CONECT   37   38   79
CONECT   38   80
END

HMDB0033846
     RDKit          3D
Corchoroside A
 80 85  0  0  0  0  0  0  0  0999 V2000
   -7.0098   -3.3991    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -1.9731   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432   -1.6240    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -0.4761    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.1669    0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -0.1831   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.2496    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.7786    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    0.4599    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.3603    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    2.4001    1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.0284   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.4773    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.2767    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    0.8647   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    2.3370    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    0.1901   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   -0.3133    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774   -1.5336    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -1.5722    2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289   -2.5688    2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -0.2912    2.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    0.5486    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -0.8864   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.5812   -1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    0.7555   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.7291   -2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    1.0587   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    1.1661   -2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    0.8008   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    1.2021   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    2.5717   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    1.1856   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    0.6673    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3061    0.2465    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4535    0.0553    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7292   -1.0045    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2508   -0.6558   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694   -3.9630   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289   -3.4165    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5242   -3.8609    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585   -1.8083   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.6723   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.4609   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.0129    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.8575   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -1.6404    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.6587    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    1.1369    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -0.8597   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.5738    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.4629    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.0504    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -0.4216    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    2.6365    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    2.6245   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    2.9836   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    0.9525   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -2.4144    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549    1.2938    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    1.0742    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -1.9073   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745   -0.8856   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.3673   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.4848   -2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    2.4671   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    2.0310   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.4452   -2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    2.1628   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -0.2541   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.3819   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    3.0100   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    1.7962    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    1.7092   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    1.3339   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    1.2723    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9879    1.0858    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8218   -0.8518    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5538   -1.5021    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270    0.2837   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  2  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Corchorosid a	HMDB
Corchorozide a	HMDB
Deglucoerysimoside	HMDB
Erizimin	HMDB
Erysimin	HMDB
Helvetikosid	HMDB
Korchoroside a	HMDB
Strophanthidin 3-beta-digitoxoside	HMDB
Strophanthidin boivinoside	HMDB
Strophanthidin-beta-D-digitoxosid	HMDB
Corchoroside a	MeSH

Chemical Formula

C₂₉H₄₂O₉

Average Molecular Weight

534.6384

Monoisotopic Molecular Weight

534.282882942

IUPAC Name

5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

CAS Registry Number

508-76-9

SMILES

CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3

InChI Key

QBILRDAMJUPXCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-oxosteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Oxosteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Aldehyde
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033846)

Biofluid or Excreta

Urine (HMDB: HMDB0033846)

Tissue substructure

Hepatic tissue (HMDB: HMDB0033846)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033846)

Source

Endogenous

Endogenous (HMDB: HMDB0033846)

Plant

Plant (HMDB: HMDB0033846)

Animal

Animal (HMDB: HMDB0033846)

Exogenous

Food

Food (HMDB: HMDB0033846)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033846)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033846)

Cellular process

Cell signaling (HMDB: HMDB0033846)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033846)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033846)

Nutrient

Nutrient (HMDB: HMDB0033846)

Molecular messenger

Signaling molecule (HMDB: HMDB0033846)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033846)

Emulsifier (HMDB: HMDB0033846)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	188 - 190 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	0.2	ALOGPS
logP	1.05	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.28 m³·mol⁻¹	ChemAxon
Polarizability	57.95 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.625	31661259
DarkChem	[M-H]-	211.402	31661259
DeepCCS	[M+H]+	213.556	30932474
DeepCCS	[M-H]-	211.16	30932474
DeepCCS	[M-2H]-	244.043	30932474
DeepCCS	[M+Na]+	219.468	30932474
AllCCS	[M+H]+	226.2	32859911
AllCCS	[M+H-H2O]+	224.9	32859911
AllCCS	[M+NH4]+	227.3	32859911
AllCCS	[M+Na]+	227.7	32859911
AllCCS	[M-H]-	216.3	32859911
AllCCS	[M+Na-2H]-	218.4	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corchoroside A	CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	3587.7	Standard polar	33892256
Corchoroside A	CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	3985.1	Standard non polar	33892256
Corchoroside A	CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	4862.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corchoroside A,1TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O	4636.5	Semi standard non polar	33892256
Corchoroside A,1TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C	4652.7	Semi standard non polar	33892256
Corchoroside A,1TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O)C1O	4659.1	Semi standard non polar	33892256
Corchoroside A,1TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O	4631.5	Semi standard non polar	33892256
Corchoroside A,2TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O	4584.5	Semi standard non polar	33892256
Corchoroside A,2TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O	4573.8	Semi standard non polar	33892256
Corchoroside A,2TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4606.7	Semi standard non polar	33892256
Corchoroside A,2TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C	4620.5	Semi standard non polar	33892256
Corchoroside A,2TMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O[Si](C)(C)C	4602.6	Semi standard non polar	33892256
Corchoroside A,2TMS,isomer #6	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O	4606.3	Semi standard non polar	33892256
Corchoroside A,3TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O	4425.5	Semi standard non polar	33892256
Corchoroside A,3TMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4486.6	Semi standard non polar	33892256
Corchoroside A,3TMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4496.9	Semi standard non polar	33892256
Corchoroside A,3TMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O[Si](C)(C)C	4483.3	Semi standard non polar	33892256
Corchoroside A,4TMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4325.1	Semi standard non polar	33892256
Corchoroside A,1TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	4863.7	Semi standard non polar	33892256
Corchoroside A,1TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	4889.4	Semi standard non polar	33892256
Corchoroside A,1TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O)C1O	4867.7	Semi standard non polar	33892256
Corchoroside A,1TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O	4844.6	Semi standard non polar	33892256
Corchoroside A,2TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	5002.2	Semi standard non polar	33892256
Corchoroside A,2TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	4991.3	Semi standard non polar	33892256
Corchoroside A,2TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5043.9	Semi standard non polar	33892256
Corchoroside A,2TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	5044.8	Semi standard non polar	33892256
Corchoroside A,2TBDMS,isomer #5	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	5030.0	Semi standard non polar	33892256
Corchoroside A,2TBDMS,isomer #6	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O	5020.3	Semi standard non polar	33892256
Corchoroside A,3TBDMS,isomer #1	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	5077.2	Semi standard non polar	33892256
Corchoroside A,3TBDMS,isomer #2	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5107.2	Semi standard non polar	33892256
Corchoroside A,3TBDMS,isomer #3	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5127.6	Semi standard non polar	33892256
Corchoroside A,3TBDMS,isomer #4	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	5127.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3428290000-5c4f64d4b14e2fd7b013	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (2 TMS) - 70eV, Positive	splash10-0j4i-4232709000-9d18189de6b042461571	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside A GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 10V, Positive-QTOF	splash10-0671-0005960000-f6c491c1afb376afc934	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 20V, Positive-QTOF	splash10-000i-0209310000-5febbf49bfef9e39a999	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 40V, Positive-QTOF	splash10-000i-2459200000-a3514d0b4377a427aa50	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 10V, Positive-QTOF	splash10-0671-0005960000-f6c491c1afb376afc934	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 20V, Positive-QTOF	splash10-000i-0209310000-5febbf49bfef9e39a999	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 40V, Positive-QTOF	splash10-000i-2459200000-a3514d0b4377a427aa50	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 10V, Negative-QTOF	splash10-001r-0103490000-b45a0c95d8af75758037	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 20V, Negative-QTOF	splash10-0f9i-1105920000-73d79a1f0deac0c59d43	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 40V, Negative-QTOF	splash10-0udr-4009600000-c29de620e8b1286cd955	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 10V, Negative-QTOF	splash10-001r-0103490000-b45a0c95d8af75758037	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 20V, Negative-QTOF	splash10-0f9i-1105920000-73d79a1f0deac0c59d43	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 40V, Negative-QTOF	splash10-0udr-4009600000-c29de620e8b1286cd955	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 10V, Positive-QTOF	splash10-000i-0009760000-356a5208f6f65032264c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 20V, Positive-QTOF	splash10-000i-0203920000-ba2d7e5a7d5fd3662880	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 40V, Positive-QTOF	splash10-07cs-4942500000-cd94c1a143f714823dd2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 10V, Negative-QTOF	splash10-001i-0001490000-313a14e623bcc56af4f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 20V, Negative-QTOF	splash10-0059-0002950000-4798868455af007aa8b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside A 40V, Negative-QTOF	splash10-002f-9203610000-1e2c55f045256e60186d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012024

KNApSAcK ID

C00003625

Chemspider ID

4267165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5091219

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

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

Showing metabocard for Corchoroside A (HMDB0033846)

MOL for HMDB0033846 (Corchoroside A)

3D MOL for HMDB0033846 (Corchoroside A)

3D SDF for HMDB0033846 (Corchoroside A)

3D-SDF for HMDB0033846 (Corchoroside A)

PDB for HMDB0033846 (Corchoroside A)

3D PDB for HMDB0033846 (Corchoroside A)

SMILES for HMDB0033846 (Corchoroside A)

INCHI for HMDB0033846 (Corchoroside A)

Structure for HMDB0033846 (Corchoroside A)

3D Structure for HMDB0033846 (Corchoroside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra