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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:27:46 UTC

Update Date

2021-09-26 23:13:52 UTC

HMDB ID

HMDB0257470

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Salvianolic acid A

Description

3-(3,4-dihydroxyphenyl)-2-[(3-{2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl)oxy]propanoic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 3-(3,4-dihydroxyphenyl)-2-[(3-{2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl)oxy]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Salvianolic acid a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Salvianolic acid A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004191519112D          

 36 38  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 O   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
    5.0013   -3.7125    0.0000 O   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
    5.0013   -2.0625    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
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   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
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
M  END

HMDB0257470
     RDKit          3D
Salvianolic acid A
 58 60  0  0  0  0  0  0  0  0999 V2000
    1.6270    0.8603   -2.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    0.3022   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.3176   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -0.0933   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.8178    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.6336    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -2.2591    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -2.0903    2.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -2.7268    3.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -1.2723    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -1.1046    3.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -0.6534    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    0.2866    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    0.4345    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037    1.4318    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0926    1.5638    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9795    2.4778    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6543    3.3088   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5943    4.2156   -0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    3.2044   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0652    4.0367   -2.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    2.2649   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -0.1824   -0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.1096   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -1.4704   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796   -1.4390   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -1.3071   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -1.2850   -2.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -1.3896   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   -1.3689   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6117   -1.5202   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   -1.6251    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521   -1.5435    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    0.7036    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    0.9106    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.2426    1.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    0.8689   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    0.0974   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.8293    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -2.8916    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -2.6439    4.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -1.5242    3.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.9608   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -0.1352    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616    0.9138    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842    2.5546    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5105    4.2651   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    3.9637   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    2.2209   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.4190   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -2.1506   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -1.9438   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -1.2250   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7247   -1.1821   -3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9865   -1.2770   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4442   -1.6165    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -1.6468    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    2.1319    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 24 34  1  0
 34 35  2  0
 34 36  1  0
 12  5  1  0
 22 15  1  0
 33 26  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
 36 58  1  0
M  END


  Mrv1533004191519112D          

 36 38  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 O   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
    5.0013   -3.7125    0.0000 O   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
    5.0013   -2.0625    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
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   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
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257470

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)

> <INCHI_KEY>
YMGFTDKNIWPMGF-UHFFFAOYSA-N

> <FORMULA>
C26H22O10

> <MOLECULAR_WEIGHT>
494.452

> <EXACT_MASS>
494.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.45906761274075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-[(3-{2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl)oxy]propanoic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.736836672999999

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.750002723362785

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.144428196865309

> <JCHEM_PKA_STRONGEST_BASIC>
-6.279272771774072

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
130.36669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-[(3-{2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257470
     RDKit          3D
Salvianolic acid A
 58 60  0  0  0  0  0  0  0  0999 V2000
    1.6270    0.8603   -2.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    0.3022   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.3176   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -0.0933   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.8178    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.6336    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -2.2591    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -2.0903    2.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -2.7268    3.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -1.2723    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -1.1046    3.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -0.6534    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    0.2866    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    0.4345    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037    1.4318    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0926    1.5638    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9795    2.4778    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6543    3.3088   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5943    4.2156   -0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    3.2044   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0652    4.0367   -2.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    2.2649   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -0.1824   -0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.1096   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -1.4704   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796   -1.4390   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -1.3071   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -1.2850   -2.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -1.3896   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   -1.3689   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6117   -1.5202   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   -1.6251    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521   -1.5435    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    0.7036    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    0.9106    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.2426    1.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    0.8689   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    0.0974   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.8293    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -2.8916    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -2.6439    4.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -1.5242    3.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.9608   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -0.1352    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616    0.9138    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842    2.5546    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5105    4.2651   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    3.9637   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    2.2209   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.4190   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -2.1506   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -1.9438   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -1.2250   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7247   -1.1821   -3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9865   -1.2770   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4442   -1.6165    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -1.6468    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    2.1319    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 24 34  1  0
 34 35  2  0
 34 36  1  0
 12  5  1  0
 22 15  1  0
 33 26  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
 36 58  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.339  -1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.339 -10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.005 -13.090   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6                                                       
CONECT   14    4   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0257470
HETATM    1  O1  UNL     1       1.627   0.860  -2.585  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.019   0.302  -1.566  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.411   0.318  -1.616  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.383  -0.093  -0.919  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.489  -0.818   0.319  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.497  -1.634   0.815  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.630  -2.259   2.031  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.767  -2.090   2.794  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.869  -2.727   3.998  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.804  -1.272   2.334  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.942  -1.105   3.102  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.658  -0.653   1.122  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.658   0.287   0.638  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.868   0.434   1.121  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.804   1.432   0.546  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.093   1.564   1.075  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.979   2.478   0.569  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.654   3.309  -0.479  1.00  0.00           C  
HETATM   19  O4  UNL     1      -8.594   4.216  -0.950  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.395   3.204  -1.021  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.065   4.037  -2.072  1.00  0.00           O  
HETATM   22  C17 UNL     1      -5.500   2.265  -0.492  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.894  -0.182  -0.651  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.308  -0.110  -0.754  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.924  -1.470  -0.890  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.380  -1.439  -1.003  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.923  -1.307  -2.288  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.290  -1.285  -2.436  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.142  -1.390  -1.353  1.00  0.00           C  
HETATM   30  O7  UNL     1       9.526  -1.369  -1.487  1.00  0.00           O  
HETATM   31  C24 UNL     1       7.612  -1.520  -0.082  1.00  0.00           C  
HETATM   32  O8  UNL     1       8.452  -1.625   1.004  1.00  0.00           O  
HETATM   33  C25 UNL     1       6.252  -1.543   0.079  1.00  0.00           C  
HETATM   34  C26 UNL     1       3.895   0.704   0.323  1.00  0.00           C  
HETATM   35  O9  UNL     1       5.120   0.911   0.375  1.00  0.00           O  
HETATM   36  O10 UNL     1       3.059   1.243   1.290  1.00  0.00           O  
HETATM   37  H1  UNL     1      -0.777   0.869  -2.574  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.405   0.097  -1.383  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.396  -1.829   0.214  1.00  0.00           H  
HETATM   40  H4  UNL     1       0.191  -2.892   2.371  1.00  0.00           H  
HETATM   41  H5  UNL     1      -2.657  -2.644   4.586  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.093  -1.524   3.982  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.378   0.961  -0.176  1.00  0.00           H  
HETATM   44  H8  UNL     1      -5.298  -0.135   1.936  1.00  0.00           H  
HETATM   45  H9  UNL     1      -7.362   0.914   1.903  1.00  0.00           H  
HETATM   46  H10 UNL     1      -8.984   2.555   1.008  1.00  0.00           H  
HETATM   47  H11 UNL     1      -9.510   4.265  -0.528  1.00  0.00           H  
HETATM   48  H12 UNL     1      -5.127   3.964  -2.480  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.529   2.221  -0.949  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.527   0.419  -1.715  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.625  -2.151  -0.059  1.00  0.00           H  
HETATM   52  H16 UNL     1       3.502  -1.944  -1.809  1.00  0.00           H  
HETATM   53  H17 UNL     1       5.266  -1.225  -3.143  1.00  0.00           H  
HETATM   54  H18 UNL     1       7.725  -1.182  -3.435  1.00  0.00           H  
HETATM   55  H19 UNL     1       9.987  -1.277  -2.375  1.00  0.00           H  
HETATM   56  H20 UNL     1       9.444  -1.616   0.973  1.00  0.00           H  
HETATM   57  H21 UNL     1       5.828  -1.647   1.085  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.268   2.132   1.756  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4    4   37
CONECT    4    5   38
CONECT    5    6    6   12
CONECT    6    7   39
CONECT    7    8    8   40
CONECT    8    9   10
CONECT    9   41
CONECT   10   11   12   12
CONECT   11   42
CONECT   12   13
CONECT   13   14   14   43
CONECT   14   15   44
CONECT   15   16   16   22
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   20
CONECT   19   47
CONECT   20   21   22   22
CONECT   21   48
CONECT   22   49
CONECT   23   24
CONECT   24   25   34   50
CONECT   25   26   51   52
CONECT   26   27   27   33
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   29   30   31
CONECT   30   55
CONECT   31   32   33   33
CONECT   32   56
CONECT   33   57
CONECT   34   35   35   36
CONECT   36   58
END

HMDB0257470
     RDKit          3D
Salvianolic acid A
 58 60  0  0  0  0  0  0  0  0999 V2000
    1.6270    0.8603   -2.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    0.3022   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.3176   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -0.0933   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.8178    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.6336    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -2.2591    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -2.0903    2.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -2.7268    3.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -1.2723    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -1.1046    3.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -0.6534    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    0.2866    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    0.4345    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037    1.4318    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0926    1.5638    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9795    2.4778    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6543    3.3088   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5943    4.2156   -0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    3.2044   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0652    4.0367   -2.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    2.2649   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -0.1824   -0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.1096   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -1.4704   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796   -1.4390   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -1.3071   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -1.2850   -2.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -1.3896   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   -1.3689   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6117   -1.5202   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   -1.6251    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521   -1.5435    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    0.7036    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    0.9106    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.2426    1.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    0.8689   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    0.0974   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.8293    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -2.8916    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -2.6439    4.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -1.5242    3.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.9608   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -0.1352    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616    0.9138    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842    2.5546    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5105    4.2651   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    3.9637   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    2.2209   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.4190   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -2.1506   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -1.9438   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -1.2250   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7247   -1.1821   -3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9865   -1.2770   -2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4442   -1.6165    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -1.6468    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    2.1319    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 24 34  1  0
 34 35  2  0
 34 36  1  0
 12  5  1  0
 22 15  1  0
 33 26  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
 36 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-[(3-{2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl)oxy]propanoate	Generator

Chemical Formula

C₂₆H₂₂O₁₀

Average Molecular Weight

494.452

Monoisotopic Molecular Weight

494.121296908

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-[(3-{2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl)oxy]propanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-[(3-{2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl)oxy]propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)

InChI Key

YMGFTDKNIWPMGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
3-phenylpropanoic-acid
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.58	ALOGPS
logP	4.74	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.37 m³·mol⁻¹	ChemAxon
Polarizability	48.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.771	30932474
DeepCCS	[M-H]-	201.376	30932474
DeepCCS	[M-2H]-	234.259	30932474
DeepCCS	[M+Na]+	209.684	30932474
AllCCS	[M+H]+	212.3	32859911
AllCCS	[M+H-H2O]+	210.6	32859911
AllCCS	[M+NH4]+	213.8	32859911
AllCCS	[M+Na]+	214.3	32859911
AllCCS	[M-H]-	204.4	32859911
AllCCS	[M+Na-2H]-	204.7	32859911
AllCCS	[M+HCOO]-	205.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.36 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1516 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1884.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	168.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	121.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	743.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	502.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	309.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	976.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	484.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1468.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	394.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	197.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	163.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salvianolic acid A	OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)C=CC1=CC=C(O)C(O)=C1C=CC1=CC=C(O)C(O)=C1	8180.1	Standard polar	33892256
Salvianolic acid A	OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)C=CC1=CC=C(O)C(O)=C1C=CC1=CC=C(O)C(O)=C1	4585.8	Standard non polar	33892256
Salvianolic acid A	OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)C=CC1=CC=C(O)C(O)=C1C=CC1=CC=C(O)C(O)=C1	5106.5	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-1791000000-90833efe3630824fbbae	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid A GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

439143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

502233

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Salvianolic acid A (HMDB0257470)

MOL for HMDB0257470 (Salvianolic acid A)

3D MOL for HMDB0257470 (Salvianolic acid A)

3D SDF for HMDB0257470 (Salvianolic acid A)

3D-SDF for HMDB0257470 (Salvianolic acid A)

PDB for HMDB0257470 (Salvianolic acid A)

3D PDB for HMDB0257470 (Salvianolic acid A)

SMILES for HMDB0257470 (Salvianolic acid A)

INCHI for HMDB0257470 (Salvianolic acid A)

Structure for HMDB0257470 (Salvianolic acid A)

3D Structure for HMDB0257470 (Salvianolic acid A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra