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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:44:34 UTC

Update Date

2021-09-24 05:44:35 UTC

HMDB ID

HMDB0303929

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Salvianolic acid C

Description

(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoic acid.

Structure

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


  Mrv1533007131514022D          

 39 42  0  0  1  0            999 V2000
   -0.2201   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -2.6021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -6.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -3.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  2  2  0  0  0  0
  8  4  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 11  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  2  0  0  0  0
 22 15  1  0  0  0  0
 23 10  1  0  0  0  0
 24  8  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  2  0  0  0  0
 26 23  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 24  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
 23 35  1  6  0  0  0
 35 24  1  0  0  0  0
 36 22  1  0  0  0  0
 36 25  1  0  0  0  0
 37  4  1  0  0  0  0
 38  8  1  0  0  0  0
 23 39  1  6  0  0  0
M  END

HMDB0303929
     RDKit          3D
Salvianolic acid C
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.1075    0.0974    2.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.1099    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -0.2992   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -0.2545   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -0.4315   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -0.6672   -2.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -0.8249   -3.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -0.7476   -3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.9013   -4.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -0.5108   -2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -0.3862   -1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -0.1628   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    0.0258    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    0.2556    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8500    0.4340    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299    0.3779    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2525    0.5524    3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3173    0.1482    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6146    0.0956    0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108   -0.0225    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -0.1383   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.3585   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.1531    0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    0.0219    2.0809 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8177    1.2126    1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    1.0464    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.4712   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    1.3253   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688    0.7591   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913    0.6163   -2.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    0.3312   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324   -0.2516   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    0.4831    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -1.1830    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -1.3255    3.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -2.2264    1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -0.4779   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.0700    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -0.7262   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -1.0115   -4.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188   -0.8585   -4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    0.3025    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372    0.6144    3.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1753    0.5101    2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8086   -0.0671   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3817   -0.2003   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.0196    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    0.1992    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    2.0738    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    1.4260    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    1.9238   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357    1.6535   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    0.1969   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306   -0.5620    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    0.1401    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -2.1689    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  2  0
 21 22  1  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
 22  5  1  0
 33 26  1  0
 22 10  2  0
 20 13  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  1
 25 49  1  0
 25 50  1  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
 32 54  1  0
 33 55  1  0
 36 56  1  0
M  END


  Mrv1533007131514022D          

 39 42  0  0  1  0            999 V2000
   -0.2201   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -2.6021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -6.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -3.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  2  2  0  0  0  0
  8  4  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 11  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  2  0  0  0  0
 22 15  1  0  0  0  0
 23 10  1  0  0  0  0
 24  8  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  2  0  0  0  0
 26 23  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 24  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
 23 35  1  6  0  0  0
 35 24  1  0  0  0  0
 36 22  1  0  0  0  0
 36 25  1  0  0  0  0
 37  4  1  0  0  0  0
 38  8  1  0  0  0  0
 23 39  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303929

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=C2C=C(OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)O[C@]([H])(CC1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1

> <INCHI_KEY>
GCJWPRRNLSHTRY-VURDRKPISA-N

> <FORMULA>
C26H20O10

> <MOLECULAR_WEIGHT>
492.436

> <EXACT_MASS>
492.105646844

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.88987773150473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.426910845666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.512455526726488

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9702352446010782

> <JCHEM_PKA_STRONGEST_BASIC>
-2.962475820608046

> <JCHEM_POLAR_SURFACE_AREA>
177.89

> <JCHEM_REFRACTIVITY>
126.78579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303929
     RDKit          3D
Salvianolic acid C
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.1075    0.0974    2.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.1099    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -0.2992   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -0.2545   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -0.4315   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -0.6672   -2.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -0.8249   -3.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -0.7476   -3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.9013   -4.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -0.5108   -2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -0.3862   -1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -0.1628   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    0.0258    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    0.2556    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8500    0.4340    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299    0.3779    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2525    0.5524    3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3173    0.1482    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6146    0.0956    0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108   -0.0225    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -0.1383   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.3585   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.1531    0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    0.0219    2.0809 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8177    1.2126    1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    1.0464    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.4712   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    1.3253   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688    0.7591   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913    0.6163   -2.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    0.3312   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324   -0.2516   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    0.4831    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -1.1830    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -1.3255    3.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -2.2264    1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -0.4779   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.0700    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -0.7262   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -1.0115   -4.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188   -0.8585   -4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    0.3025    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372    0.6144    3.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1753    0.5101    2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8086   -0.0671   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3817   -0.2003   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.0196    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    0.1992    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    2.0738    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    1.4260    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    1.9238   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357    1.6535   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    0.1969   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306   -0.5620    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    0.1401    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -2.1689    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  2  0
 21 22  1  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
 22  5  1  0
 33 26  1  0
 22 10  2  0
 20 13  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  1
 25 49  1  0
 25 50  1  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
 32 54  1  0
 33 55  1  0
 36 56  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.411  -7.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.411  -9.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.257  -7.937   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.923  -5.627   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.923  -7.167   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.923 -10.247   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.257  -9.477   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.257  -4.857   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590  -2.547   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.590  -5.627   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.923 -11.787   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.590 -10.247   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.400   0.175   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.924  -3.317   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.924  -4.857   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.590  -7.167   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.257  -3.317   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       6.258  -1.007   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.257  -0.237   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.257  -6.397   0.000  0.00  0.00           H+0
CONECT    1    5   13                                                       
CONECT    2    7   14                                                       
CONECT    3    6   15                                                       
CONECT    4    8   14   37                                                  
CONECT    5    1   17                                                       
CONECT    6    3   18                                                       
CONECT    7    2   19                                                       
CONECT    8    4   24   38                                                  
CONECT    9   13   20                                                       
CONECT   10   13   23                                                       
CONECT   11   15   21                                                       
CONECT   12   16   22                                                       
CONECT   13    1    9   10                                                  
CONECT   14    2    4   16                                                  
CONECT   15    3   11   22                                                  
CONECT   16   12   14   25                                                  
CONECT   17    5   20   27                                                  
CONECT   18    6   21   28                                                  
CONECT   19    7   25   29                                                  
CONECT   20    9   17   30                                                  
CONECT   21   11   18   31                                                  
CONECT   22   12   15   36                                                  
CONECT   23   10   26   35   39                                             
CONECT   24    8   32   35                                                  
CONECT   25   16   19   36                                                  
CONECT   26   23   33   34                                                  
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   24                                                            
CONECT   33   26                                                            
CONECT   34   26                                                            
CONECT   35   23   24                                                       
CONECT   36   22   25                                                       
CONECT   37    4                                                            
CONECT   38    8                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0303929
HETATM    1  O1  UNL     1       1.107   0.097   2.069  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.681  -0.110   0.973  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.857  -0.299  -0.245  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.450  -0.254  -0.198  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.316  -0.431  -1.352  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.882  -0.667  -2.634  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.770  -0.825  -3.681  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.126  -0.748  -3.455  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.031  -0.901  -4.482  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.612  -0.511  -2.175  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.795  -0.386  -1.650  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.762  -0.163  -0.364  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.924   0.026   0.531  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.750   0.256   1.877  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.850   0.434   2.723  1.00  0.00           C  
HETATM   16  C13 UNL     1      -8.130   0.378   2.198  1.00  0.00           C  
HETATM   17  O4  UNL     1      -9.253   0.552   3.018  1.00  0.00           O  
HETATM   18  C14 UNL     1      -8.317   0.148   0.851  1.00  0.00           C  
HETATM   19  O5  UNL     1      -9.615   0.096   0.342  1.00  0.00           O  
HETATM   20  C15 UNL     1      -7.211  -0.023   0.049  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.432  -0.138  -0.010  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.696  -0.358  -1.155  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.058  -0.153   0.946  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.877   0.022   2.081  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.818   1.213   1.884  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.705   1.046   0.717  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.311   1.471  -0.558  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.131   1.325  -1.647  1.00  0.00           C  
HETATM   29  C23 UNL     1       7.369   0.759  -1.533  1.00  0.00           C  
HETATM   30  O7  UNL     1       8.191   0.616  -2.643  1.00  0.00           O  
HETATM   31  C24 UNL     1       7.782   0.331  -0.285  1.00  0.00           C  
HETATM   32  O8  UNL     1       9.032  -0.252  -0.117  1.00  0.00           O  
HETATM   33  C25 UNL     1       6.948   0.483   0.802  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.717  -1.183   2.244  1.00  0.00           C  
HETATM   35  O9  UNL     1       5.534  -1.325   3.190  1.00  0.00           O  
HETATM   36  O10 UNL     1       4.634  -2.226   1.335  1.00  0.00           O  
HETATM   37  H1  UNL     1       1.347  -0.478  -1.191  1.00  0.00           H  
HETATM   38  H2  UNL     1      -0.885  -0.070   0.790  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.189  -0.726  -2.801  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.372  -1.011  -4.687  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.019  -0.859  -4.395  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.760   0.302   2.303  1.00  0.00           H  
HETATM   43  H7  UNL     1      -6.737   0.614   3.776  1.00  0.00           H  
HETATM   44  H8  UNL     1     -10.175   0.510   2.628  1.00  0.00           H  
HETATM   45  H9  UNL     1      -9.809  -0.067  -0.622  1.00  0.00           H  
HETATM   46  H10 UNL     1      -7.382  -0.200  -0.998  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.019   0.020   0.961  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.267   0.199   3.000  1.00  0.00           H  
HETATM   49  H13 UNL     1       4.132   2.074   1.633  1.00  0.00           H  
HETATM   50  H14 UNL     1       5.373   1.426   2.813  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.343   1.924  -0.696  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.836   1.654  -2.651  1.00  0.00           H  
HETATM   53  H17 UNL     1       9.096   0.197  -2.532  1.00  0.00           H  
HETATM   54  H18 UNL     1       9.331  -0.562   0.792  1.00  0.00           H  
HETATM   55  H19 UNL     1       7.316   0.140   1.744  1.00  0.00           H  
HETATM   56  H20 UNL     1       4.098  -2.169   0.488  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   22
CONECT    6    7   39
CONECT    7    8    8   40
CONECT    8    9   10
CONECT    9   41
CONECT   10   11   22   22
CONECT   11   12
CONECT   12   13   21   21
CONECT   13   14   14   20
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   18
CONECT   17   44
CONECT   18   19   20   20
CONECT   19   45
CONECT   20   46
CONECT   21   22   47
CONECT   23   24
CONECT   24   25   34   48
CONECT   25   26   49   50
CONECT   26   27   27   33
CONECT   27   28   51
CONECT   28   29   29   52
CONECT   29   30   31
CONECT   30   53
CONECT   31   32   33   33
CONECT   32   54
CONECT   33   55
CONECT   34   35   35   36
CONECT   36   56
END

HMDB0303929
     RDKit          3D
Salvianolic acid C
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.1075    0.0974    2.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.1099    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -0.2992   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -0.2545   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -0.4315   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -0.6672   -2.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -0.8249   -3.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -0.7476   -3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.9013   -4.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -0.5108   -2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -0.3862   -1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -0.1628   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    0.0258    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    0.2556    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8500    0.4340    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299    0.3779    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2525    0.5524    3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3173    0.1482    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6146    0.0956    0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108   -0.0225    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -0.1383   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.3585   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.1531    0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    0.0219    2.0809 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8177    1.2126    1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    1.0464    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.4712   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    1.3253   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688    0.7591   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913    0.6163   -2.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    0.3312   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324   -0.2516   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    0.4831    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -1.1830    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -1.3255    3.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -2.2264    1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -0.4779   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.0700    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -0.7262   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -1.0115   -4.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188   -0.8585   -4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    0.3025    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372    0.6144    3.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1753    0.5101    2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8086   -0.0671   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3817   -0.2003   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.0196    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    0.1992    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    2.0738    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    1.4260    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    1.9238   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357    1.6535   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    0.1969   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306   -0.5620    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    0.1401    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -2.1689    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  2  0
 21 22  1  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
 22  5  1  0
 33 26  1  0
 22 10  2  0
 20 13  1  0
  3 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  1
 25 49  1  0
 25 50  1  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
 32 54  1  0
 33 55  1  0
 36 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoate	Generator
Salvianolic acid C	MeSH
Salvianolate C	Generator

Chemical Formula

C₂₆H₂₀O₁₀

Average Molecular Weight

492.436

Monoisotopic Molecular Weight

492.105646844

IUPAC Name

(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoic acid

Traditional Name

(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=C2C=C(OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)O[C@]([H])(CC1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1

InChI Key

GCJWPRRNLSHTRY-VURDRKPISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
Coumaric acid ester
Coumaric acid or derivatives
3-phenylpropanoic-acid
Benzofuran
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	3.45	ALOGPS
logP	4.43	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	177.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.79 m³·mol⁻¹	ChemAxon
Polarizability	48.89 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	214.631	32859911
AllCCS	[M+H-H2O]+	212.604	32859911
AllCCS	[M+Na]+	217.012	32859911
AllCCS	[M+NH4]+	216.484	32859911
AllCCS	[M-H]-	206.856	32859911
AllCCS	[M+Na-2H]-	207.078	32859911
AllCCS	[M+HCOO]-	207.487	32859911
DeepCCS	[M+H]+	210.535	30932474
DeepCCS	[M-H]-	208.64	30932474
DeepCCS	[M-2H]-	241.879	30932474
DeepCCS	[M+Na]+	216.62	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 10V, Positive-QTOF	splash10-0f9y-0770900000-59c86a629d2fce3a2059	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 20V, Positive-QTOF	splash10-0f7k-0890400000-ff27c3454d90ddabe208	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 40V, Positive-QTOF	splash10-0fkj-0940100000-4d514e2b92c178c3cd7b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 10V, Negative-QTOF	splash10-002f-0724900000-ddad0095022335be5ab4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 20V, Negative-QTOF	splash10-03dl-0966300000-67b04f81bd546c0e5fba	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 40V, Negative-QTOF	splash10-0gvo-1592000000-6dc7e7a2a4903784fc29	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 10V, Positive-QTOF	splash10-0005-0130900000-83941abc102804058060	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 20V, Positive-QTOF	splash10-014m-0494500000-d0c139d3494c8b7c4b46	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 40V, Positive-QTOF	splash10-0670-0980100000-4cc29afdb414fd133a2d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 10V, Negative-QTOF	splash10-03kd-1435900000-56f871e93a4bfd567937	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 20V, Negative-QTOF	splash10-0019-6911800000-1b58a6ef289146be4a11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid C 40V, Negative-QTOF	splash10-014i-3591300000-af38506602df73e609ec	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030002

KNApSAcK ID

Not Available

Chemspider ID

24534179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Salvianolic acid C (HMDB0303929)

MOL for HMDB0303929 (Salvianolic acid C)

3D MOL for HMDB0303929 (Salvianolic acid C)

3D SDF for HMDB0303929 (Salvianolic acid C)

3D-SDF for HMDB0303929 (Salvianolic acid C)

PDB for HMDB0303929 (Salvianolic acid C)

3D PDB for HMDB0303929 (Salvianolic acid C)

SMILES for HMDB0303929 (Salvianolic acid C)

INCHI for HMDB0303929 (Salvianolic acid C)

Structure for HMDB0303929 (Salvianolic acid C)

3D Structure for HMDB0303929 (Salvianolic acid C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra