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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:36:46 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037370

Secondary Accession Numbers

HMDB37370

Metabolite Identification

Common Name

Salvianolic acid L

Description

Salvianolic acid L, also known as salvianolate L, belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. Salvianolic acid L has been detected, but not quantified in, several different foods, such as common sages (Salvia officinalis), herbal tea, red tea, black tea, and green tea. This could make salvianolic acid L a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Salvianolic acid L.

Structure

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


  Mrv0541 05061309452D          

 52 56  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18 14  2  0  0  0  0
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 20  5  1  0  0  0  0
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 23  8  1  0  0  0  0
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 24 20  2  0  0  0  0
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 25 21  2  0  0  0  0
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 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 23  2  0  0  0  0
 32 30  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 19  1  0  0  0  0
 36 31  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  2  0  0  0  0
 46 33  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 35  2  0  0  0  0
 50 36  2  0  0  0  0
 51 27  1  0  0  0  0
 51 35  1  0  0  0  0
 52 28  1  0  0  0  0
 52 36  1  0  0  0  0
M  END

HMDB0037370
     RDKit          3D
Salvianolic acid L
 82 86  0  0  0  0  0  0  0  0999 V2000
    2.3144   -1.2311    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -1.5744   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -1.6587   -1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -1.4915   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172   -0.0199   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    0.8996   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    1.6396   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    2.4643    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    2.5529    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    3.3845    2.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    1.7873    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.8687    2.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    0.9718    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -2.3059   -2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -2.2334   -2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -3.1574   -3.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -1.8824   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -2.2882   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -2.6035   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -3.1584   -3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -3.5733   -3.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -3.4695   -2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -3.9172   -2.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -2.9158   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -2.7715    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -2.4815   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5272   -0.3936    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -0.2358   -0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3992    2.0194    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    2.7799   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    4.1421   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    5.1903    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    6.4397    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    6.8026   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    8.0900   -1.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5108    2.6714    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1603   -2.7076    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -2.5626    3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -3.5232    4.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -4.6438    3.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -5.6171    4.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -4.8001    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -5.9241    1.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -3.8663    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -1.5751   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    0.2730   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1407    3.4333    3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    1.2891    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6727   -2.3814   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4541   -2.2515    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4053    2.6312    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    2.2607   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    4.9157    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    7.2555    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    8.8806   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    5.3655   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    3.7220   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.5831    3.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -0.7001    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.7020    3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -3.3871    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -6.4606    4.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -6.0652    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -3.9704    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  2  0
  7  8  1  0
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 47 79  1  0
 49 80  1  0
 51 81  1  0
 52 82  1  0
M  END


  Mrv0541 05061309452D          

 52 56  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  2  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 24 20  2  0  0  0  0
 25 10  1  0  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 22  2  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 17  2  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 23  2  0  0  0  0
 32 30  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 19  1  0  0  0  0
 36 31  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  2  0  0  0  0
 46 33  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 35  2  0  0  0  0
 50 36  2  0  0  0  0
 51 27  1  0  0  0  0
 51 35  1  0  0  0  0
 52 28  1  0  0  0  0
 52 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037370

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C1C(C2=CC(O)=C(O)C=C2)C(=CC2=C1C(O)=C(O)C=C2)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)

> <INCHI_KEY>
CLZDRNKNWXDFQT-UHFFFAOYSA-N

> <FORMULA>
C36H30O16

> <MOLECULAR_WEIGHT>
718.6138

> <EXACT_MASS>
718.153384912

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
67.2690765475206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.727646527

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.288044656672823

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.685616344344116

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289457817631896

> <JCHEM_POLAR_SURFACE_AREA>
289.04

> <JCHEM_REFRACTIVITY>
177.31990000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037370
     RDKit          3D
Salvianolic acid L
 82 86  0  0  0  0  0  0  0  0999 V2000
    2.3144   -1.2311    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -1.5744   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -1.6587   -1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -1.4915   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172   -0.0199   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    0.8996   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    1.6396   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    2.4643    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    2.5529    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    3.3845    2.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    1.7873    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.8687    2.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    0.9718    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -2.3059   -2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -2.2334   -2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -3.1574   -3.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -1.8824   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -2.2882   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -2.6035   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -3.1584   -3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -3.5733   -3.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -3.4695   -2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -3.9172   -2.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -2.9158   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -2.7715    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -2.4815   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -1.7626    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -0.3936    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -0.2358   -0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    0.6910    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    2.0194    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    2.7799   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    4.1421   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    5.1903    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    6.4397    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    6.8026   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    8.0900   -1.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994    5.7945   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    6.0803   -2.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    4.4923   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    2.6714    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    3.7747    1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    2.1843    3.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -1.7118    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -2.7076    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -2.5626    3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -3.5232    4.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -4.6438    3.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -5.6171    4.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -4.8001    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -5.9241    1.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -3.8663    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -1.5751   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    0.2730   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933    0.0210   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019    1.6450   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    3.0770    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    3.4333    3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    1.2891    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    0.3423    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -2.9681   -3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -2.3814   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -3.2385   -3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -4.0197   -4.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -3.8629   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -2.4036    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -2.2515    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    2.0519    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    2.6312    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    2.2607   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    4.9157    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    7.2555    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    8.8806   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    5.3655   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    3.7220   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.5831    3.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -0.7001    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.7020    3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -3.3871    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -6.4606    4.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -6.0652    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -3.9704    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 31 41  1  0
 41 42  2  0
 41 43  1  0
 27 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 13  6  1  0
 44 17  1  0
 52 45  1  0
 26 19  1  0
 40 33  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  7 56  1  0
  8 57  1  0
 10 58  1  0
 12 59  1  0
 13 60  1  0
 16 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 25 66  1  0
 27 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  0
 35 72  1  0
 37 73  1  0
 39 74  1  0
 40 75  1  0
 43 76  1  0
 44 77  1  0
 46 78  1  0
 47 79  1  0
 49 80  1  0
 51 81  1  0
 52 82  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   16                                                       
CONECT    3    7   18                                                       
CONECT    4    8   17                                                       
CONECT    5    1   20                                                       
CONECT    6    2   21                                                       
CONECT    7    3   22                                                       
CONECT    8    4   23                                                       
CONECT    9   15   24                                                       
CONECT   10   16   25                                                       
CONECT   11   15   27                                                       
CONECT   12   16   28                                                       
CONECT   13   17   19                                                       
CONECT   14   18   26                                                       
CONECT   15    1    9   11                                                  
CONECT   16    2   10   12                                                  
CONECT   17    4   13   30                                                  
CONECT   18    3   14   29                                                  
CONECT   19   13   29   35                                                  
CONECT   20    5   24   37                                                  
CONECT   21    6   25   38                                                  
CONECT   22    7   26   39                                                  
CONECT   23    8   32   40                                                  
CONECT   24    9   20   41                                                  
CONECT   25   10   21   42                                                  
CONECT   26   14   22   43                                                  
CONECT   27   11   33   51                                                  
CONECT   28   12   34   52                                                  
CONECT   29   18   19   31                                                  
CONECT   30   17   31   32                                                  
CONECT   31   29   30   36                                                  
CONECT   32   23   30   44                                                  
CONECT   33   27   45   46                                                  
CONECT   34   28   47   48                                                  
CONECT   35   19   49   51                                                  
CONECT   36   31   50   52                                                  
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   32                                                            
CONECT   45   33                                                            
CONECT   46   33                                                            
CONECT   47   34                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   27   35                                                       
CONECT   52   28   36                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

COMPND    HMDB0037370
HETATM    1  O1  UNL     1       2.314  -1.231   0.772  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.822  -1.574  -0.299  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.699  -1.659  -1.363  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.021  -1.492  -1.521  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.417  -0.020  -1.860  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.113   0.900  -0.756  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.988   1.640  -0.674  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.748   2.464   0.414  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.661   2.553   1.453  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.413   3.384   2.517  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.794   1.787   1.345  1.00  0.00           C  
HETATM   12  O4  UNL     1       5.725   1.869   2.398  1.00  0.00           O  
HETATM   13  C9  UNL     1       5.052   0.972   0.290  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.660  -2.306  -2.520  1.00  0.00           C  
HETATM   15  O5  UNL     1       5.934  -2.233  -2.607  1.00  0.00           O  
HETATM   16  O6  UNL     1       3.953  -3.157  -3.387  1.00  0.00           O  
HETATM   17  C11 UNL     1       0.415  -1.882  -0.488  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.006  -2.288  -1.678  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.425  -2.603  -1.869  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.824  -3.158  -3.080  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.064  -3.573  -3.263  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.049  -3.470  -2.237  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.299  -3.917  -2.475  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.697  -2.916  -1.008  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.520  -2.772   0.026  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.317  -2.481  -0.875  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.942  -1.763   0.380  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.527  -0.394   0.182  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.538  -0.236  -0.495  1.00  0.00           O  
HETATM   30  O10 UNL     1      -1.900   0.691   0.769  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.399   2.019   0.593  1.00  0.00           C  
HETATM   32  C22 UNL     1      -1.424   2.780  -0.311  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.901   4.142  -0.500  1.00  0.00           C  
HETATM   34  C24 UNL     1      -1.549   5.190   0.388  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.026   6.440   0.171  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.850   6.803  -0.876  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.302   8.090  -1.049  1.00  0.00           O  
HETATM   38  C27 UNL     1      -3.199   5.795  -1.750  1.00  0.00           C  
HETATM   39  O12 UNL     1      -4.027   6.080  -2.820  1.00  0.00           O  
HETATM   40  C28 UNL     1      -2.722   4.492  -1.547  1.00  0.00           C  
HETATM   41  C29 UNL     1      -2.511   2.671   1.898  1.00  0.00           C  
HETATM   42  O13 UNL     1      -3.151   3.775   1.991  1.00  0.00           O  
HETATM   43  O14 UNL     1      -1.965   2.184   3.075  1.00  0.00           O  
HETATM   44  C30 UNL     1      -0.497  -1.712   0.670  1.00  0.00           C  
HETATM   45  C31 UNL     1      -0.160  -2.708   1.719  1.00  0.00           C  
HETATM   46  C32 UNL     1      -0.446  -2.563   3.037  1.00  0.00           C  
HETATM   47  C33 UNL     1      -0.062  -3.523   4.005  1.00  0.00           C  
HETATM   48  C34 UNL     1       0.622  -4.644   3.599  1.00  0.00           C  
HETATM   49  O15 UNL     1       1.003  -5.617   4.542  1.00  0.00           O  
HETATM   50  C35 UNL     1       0.920  -4.800   2.266  1.00  0.00           C  
HETATM   51  O16 UNL     1       1.612  -5.924   1.849  1.00  0.00           O  
HETATM   52  C36 UNL     1       0.547  -3.866   1.339  1.00  0.00           C  
HETATM   53  H1  UNL     1       4.575  -1.575  -0.506  1.00  0.00           H  
HETATM   54  H2  UNL     1       3.878   0.273  -2.782  1.00  0.00           H  
HETATM   55  H3  UNL     1       5.493   0.021  -2.079  1.00  0.00           H  
HETATM   56  H4  UNL     1       2.202   1.645  -1.442  1.00  0.00           H  
HETATM   57  H5  UNL     1       1.864   3.077   0.506  1.00  0.00           H  
HETATM   58  H6  UNL     1       4.141   3.433   3.238  1.00  0.00           H  
HETATM   59  H7  UNL     1       6.564   1.289   2.361  1.00  0.00           H  
HETATM   60  H8  UNL     1       5.966   0.342   0.218  1.00  0.00           H  
HETATM   61  H9  UNL     1       3.042  -2.968  -3.746  1.00  0.00           H  
HETATM   62  H10 UNL     1       0.673  -2.381  -2.517  1.00  0.00           H  
HETATM   63  H11 UNL     1      -1.075  -3.239  -3.853  1.00  0.00           H  
HETATM   64  H12 UNL     1      -3.410  -4.020  -4.208  1.00  0.00           H  
HETATM   65  H13 UNL     1      -6.012  -3.863  -1.736  1.00  0.00           H  
HETATM   66  H14 UNL     1      -4.376  -2.404   0.912  1.00  0.00           H  
HETATM   67  H15 UNL     1      -2.454  -2.251   1.233  1.00  0.00           H  
HETATM   68  H16 UNL     1      -3.364   2.052   0.060  1.00  0.00           H  
HETATM   69  H17 UNL     1      -0.405   2.631   0.013  1.00  0.00           H  
HETATM   70  H18 UNL     1      -1.517   2.261  -1.315  1.00  0.00           H  
HETATM   71  H19 UNL     1      -0.891   4.916   1.192  1.00  0.00           H  
HETATM   72  H20 UNL     1      -1.761   7.256   0.869  1.00  0.00           H  
HETATM   73  H21 UNL     1      -3.068   8.881  -0.463  1.00  0.00           H  
HETATM   74  H22 UNL     1      -4.295   5.366  -3.509  1.00  0.00           H  
HETATM   75  H23 UNL     1      -3.008   3.722  -2.281  1.00  0.00           H  
HETATM   76  H24 UNL     1      -2.469   1.583   3.689  1.00  0.00           H  
HETATM   77  H25 UNL     1      -0.256  -0.700   1.137  1.00  0.00           H  
HETATM   78  H26 UNL     1      -0.978  -1.702   3.419  1.00  0.00           H  
HETATM   79  H27 UNL     1      -0.300  -3.387   5.049  1.00  0.00           H  
HETATM   80  H28 UNL     1       1.480  -6.461   4.278  1.00  0.00           H  
HETATM   81  H29 UNL     1       1.854  -6.065   0.860  1.00  0.00           H  
HETATM   82  H30 UNL     1       0.764  -3.970   0.298  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4
CONECT    4    5   14   53
CONECT    5    6   54   55
CONECT    6    7    7   13
CONECT    7    8   56
CONECT    8    9    9   57
CONECT    9   10   11
CONECT   10   58
CONECT   11   12   13   13
CONECT   12   59
CONECT   13   60
CONECT   14   15   15   16
CONECT   16   61
CONECT   17   18   18   44
CONECT   18   19   62
CONECT   19   20   20   26
CONECT   20   21   63
CONECT   21   22   22   64
CONECT   22   23   24
CONECT   23   65
CONECT   24   25   26   26
CONECT   25   66
CONECT   26   27
CONECT   27   28   44   67
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   41   68
CONECT   32   33   69   70
CONECT   33   34   34   40
CONECT   34   35   71
CONECT   35   36   36   72
CONECT   36   37   38
CONECT   37   73
CONECT   38   39   40   40
CONECT   39   74
CONECT   40   75
CONECT   41   42   42   43
CONECT   43   76
CONECT   44   45   77
CONECT   45   46   46   52
CONECT   46   47   78
CONECT   47   48   48   79
CONECT   48   49   50
CONECT   49   80
CONECT   50   51   52   52
CONECT   51   81
CONECT   52   82
END

HMDB0037370
     RDKit          3D
Salvianolic acid L
 82 86  0  0  0  0  0  0  0  0999 V2000
    2.3144   -1.2311    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -1.5744   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -1.6587   -1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -1.4915   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172   -0.0199   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    0.8996   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    1.6396   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    2.4643    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    2.5529    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    3.3845    2.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    1.7873    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    1.8687    2.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    0.9718    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -2.3059   -2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -2.2334   -2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -3.1574   -3.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -1.8824   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -2.2882   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -2.6035   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -3.1584   -3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -3.5733   -3.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -3.4695   -2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -3.9172   -2.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -2.9158   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -2.7715    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -2.4815   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -1.7626    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -0.3936    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -0.2358   -0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    0.6910    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    2.0194    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    2.7799   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    4.1421   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    5.1903    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    6.4397    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    6.8026   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    8.0900   -1.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994    5.7945   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    6.0803   -2.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    4.4923   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    2.6714    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    3.7747    1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    2.1843    3.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -1.7118    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -2.7076    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -2.5626    3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -3.5232    4.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -4.6438    3.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -5.6171    4.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -4.8001    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -5.9241    1.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -3.8663    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -1.5751   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    0.2730   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933    0.0210   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019    1.6450   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    3.0770    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    3.4333    3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    1.2891    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    0.3423    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -2.9681   -3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -2.3814   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -3.2385   -3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -4.0197   -4.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -3.8629   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -2.4036    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -2.2515    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    2.0519    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    2.6312    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    2.2607   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    4.9157    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    7.2555    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    8.8806   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    5.3655   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    3.7220   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.5831    3.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -0.7001    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.7020    3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -3.3871    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -6.4606    4.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -6.0652    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -3.9704    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 31 41  1  0
 41 42  2  0
 41 43  1  0
 27 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 13  6  1  0
 44 17  1  0
 52 45  1  0
 26 19  1  0
 40 33  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  7 56  1  0
  8 57  1  0
 10 58  1  0
 12 59  1  0
 13 60  1  0
 16 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 25 66  1  0
 27 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  0
 35 72  1  0
 37 73  1  0
 39 74  1  0
 40 75  1  0
 43 76  1  0
 44 77  1  0
 46 78  1  0
 47 79  1  0
 49 80  1  0
 51 81  1  0
 52 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Salvianolate L	Generator
(-)-Salvianolic acid L	HMDB
2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoate	Generator

Chemical Formula

C₃₆H₃₀O₁₆

Average Molecular Weight

718.6138

Monoisotopic Molecular Weight

718.153384912

IUPAC Name

2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

Traditional Name

2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C1C(C2=CC(O)=C(O)C=C2)C(=CC2=C1C(O)=C(O)C=C2)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)

InChI Key

CLZDRNKNWXDFQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
2-naphthalenecarboxylic acid
1-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid or derivatives
Tetracarboxylic acid or derivatives
3-phenylpropanoic-acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037370)

Cellular substructure

Membrane (HMDB: HMDB0037370)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037370)

Source

Exogenous

Food

Food (HMDB: HMDB0037370)

Tea

Herb and spice

Herb

Common sage (FooDB: FOOD00165)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037370)

Not Available

Nutrient (HMDB: HMDB0037370)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.097 g/L	ALOGPS
logP	3.61	ALOGPS
logP	4.73	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	289.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.32 m³·mol⁻¹	ChemAxon
Polarizability	67.27 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	263.152	31661259
DarkChem	[M-H]-	249.204	31661259
DeepCCS	[M+H]+	248.952	30932474
DeepCCS	[M-H]-	247.076	30932474
DeepCCS	[M-2H]-	280.949	30932474
DeepCCS	[M+Na]+	254.777	30932474
AllCCS	[M+H]+	253.2	32859911
AllCCS	[M+H-H2O]+	252.6	32859911
AllCCS	[M+NH4]+	253.6	32859911
AllCCS	[M+Na]+	253.8	32859911
AllCCS	[M-H]-	246.3	32859911
AllCCS	[M+Na-2H]-	248.8	32859911
AllCCS	[M+HCOO]-	251.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salvianolic acid L	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C1C(C2=CC(O)=C(O)C=C2)C(=CC2=C1C(O)=C(O)C=C2)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O	9852.7	Standard polar	33892256
Salvianolic acid L	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C1C(C2=CC(O)=C(O)C=C2)C(=CC2=C1C(O)=C(O)C=C2)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O	5237.8	Standard non polar	33892256
Salvianolic acid L	OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C1C(C2=CC(O)=C(O)C=C2)C(=CC2=C1C(O)=C(O)C=C2)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O	6678.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-1521951000-03b81c3f3a5fc39da583	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid L GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	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 - Salvianolic acid L 10V, Positive-QTOF	splash10-0v59-0800161900-f060949b692463767291	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 20V, Positive-QTOF	splash10-0fl9-0900134200-c9c011b1d004f0c3a124	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 40V, Positive-QTOF	splash10-00rb-0795012100-37a9b339c06fa512493d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 10V, Negative-QTOF	splash10-0170-0600294500-fc904f9cc2b1bf786751	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 20V, Negative-QTOF	splash10-002u-0905685000-20a2429c286b3af3467b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 40V, Negative-QTOF	splash10-0a4i-0209410000-d87e6e35ddc26b107846	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 10V, Negative-QTOF	splash10-00xu-0000629300-bd761a6c1ef1ddbfb562	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 20V, Negative-QTOF	splash10-007c-0700779100-ad86de5a43520db241b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 40V, Negative-QTOF	splash10-002p-0803849000-2060f9f8b96cda7253f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 10V, Positive-QTOF	splash10-0fxx-0000653900-8d6f382b60e796960ee8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 20V, Positive-QTOF	splash10-00dl-0232943300-4eaaad0bedd908a8295d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid L 40V, Positive-QTOF	splash10-0005-0982501100-c208df1cd15efb1a0ace	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB016403

KNApSAcK ID

C00037780

Chemspider ID

9940104

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11765414

PDB ID

Not Available

ChEBI ID

172806

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Salvianolic acid L (HMDB0037370)

MOL for HMDB0037370 (Salvianolic acid L)

3D MOL for HMDB0037370 (Salvianolic acid L)

3D SDF for HMDB0037370 (Salvianolic acid L)

3D-SDF for HMDB0037370 (Salvianolic acid L)

PDB for HMDB0037370 (Salvianolic acid L)

3D PDB for HMDB0037370 (Salvianolic acid L)

SMILES for HMDB0037370 (Salvianolic acid L)

INCHI for HMDB0037370 (Salvianolic acid L)

Structure for HMDB0037370 (Salvianolic acid L)

3D Structure for HMDB0037370 (Salvianolic acid L)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra