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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:42:01 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041774

Secondary Accession Numbers

HMDB41774

Metabolite Identification

Common Name

Salvianolic acid G

Description

Salvianolic acid G, also known as salvianolate g, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on Salvianolic acid G.

Structure

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


  Mrv0541 02271201272D          

 30 31  0  0  0  0            999 V2000
   -2.4161    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 14  2  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0041774
     RDKit          3D
Salvianolic acid G
 48 49  0  0  0  0  0  0  0  0999 V2000
   -2.6352   -1.6100    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -1.1582    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -2.0065    2.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.2929    1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    1.0409    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    1.2568   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.7353   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    0.8538   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    0.2605   -2.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.3862   -4.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.4290   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -1.0200   -2.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.3978   -2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.5192   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.6167   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -1.7666    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -0.8371    2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -0.9652    3.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.2855    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    1.2568    2.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.4125    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4890   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -3.0275   -1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -3.3326   -2.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    1.9586   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    2.4648   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    2.2400    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393    2.7384    1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.5362    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.2933    3.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -2.9420    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.6651    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.4742    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.1695   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.3890   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -0.8555   -3.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -0.8146   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    0.6828   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -2.3514   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -2.6378    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -0.2519    4.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.0520    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    1.2988   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -4.1328   -3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    2.1163   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    3.0013   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    2.6624    2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    1.6373    3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  2  0
 22 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29  5  1  0
 21 14  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
 30 48  1  0
M  END


  Mrv0541 02271201272D          

 30 31  0  0  0  0            999 V2000
   -2.4161    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 14  2  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041774

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+

> <INCHI_KEY>
KFCMFABBVSIHTB-ZZXKWVIFSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.3509

> <EXACT_MASS>
418.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11657713471362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.641874570333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.678479096003786

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.999395018604217

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2891616673888295

> <JCHEM_POLAR_SURFACE_AREA>
181.82

> <JCHEM_REFRACTIVITY>
102.2577

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041774
     RDKit          3D
Salvianolic acid G
 48 49  0  0  0  0  0  0  0  0999 V2000
   -2.6352   -1.6100    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -1.1582    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -2.0065    2.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.2929    1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    1.0409    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    1.2568   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.7353   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    0.8538   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    0.2605   -2.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.3862   -4.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.4290   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -1.0200   -2.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.3978   -2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.5192   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.6167   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -1.7666    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -0.8371    2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -0.9652    3.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.2855    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    1.2568    2.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.4125    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4890   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -3.0275   -1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -3.3326   -2.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    1.9586   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    2.4648   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    2.2400    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393    2.7384    1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.5362    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.2933    3.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -2.9420    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.6651    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.4742    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.1695   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.3890   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -0.8555   -3.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -0.8146   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    0.6828   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -2.3514   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -2.6378    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -0.2519    4.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.0520    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    1.2988   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -4.1328   -3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    2.1163   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    3.0013   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    2.6624    2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    1.6373    3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  2  0
 22 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29  5  1  0
 21 14  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
 30 48  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.510   3.740   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.844   2.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.844   1.430   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.510   0.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.176   1.430   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.176   2.970   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.843   3.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.509   2.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.825   3.740   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.158   2.970   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.825   5.280   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.492   3.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.826   2.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.159   3.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.492   5.280   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.826   6.050   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.158   6.050   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.493   6.050   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.159   5.280   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.493   2.970   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.827   3.740   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.827   5.280   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.160   6.050   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.160   2.970   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.177   0.660   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.177   3.740   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.510   5.280   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.176   6.050   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.176   7.590   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.843   5.280   0.000  0.00  0.00           O+0
CONECT    1    2    6   27                                                  
CONECT    2    1    3   26                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   19   20                                                  
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   19   22                                                       
CONECT   19   14   18                                                       
CONECT   20   14   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   18   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25    3                                                            
CONECT   26    2                                                            
CONECT   27    1   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0041774
HETATM    1  O1  UNL     1      -2.635  -1.610   0.892  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.727  -1.158   1.610  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.813  -2.007   2.185  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.632   0.293   1.847  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.702   1.041   1.147  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.648   1.257  -0.236  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.535   0.735  -0.993  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.336   0.854  -2.287  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.137   0.260  -2.927  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.032   0.386  -4.165  1.00  0.00           O  
HETATM   11  O4  UNL     1       0.803  -0.429  -2.199  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.965  -1.020  -2.734  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.218  -0.398  -2.167  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.336  -0.519  -0.711  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.971  -1.617  -0.174  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.102  -1.767   1.202  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.609  -0.837   2.069  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.729  -0.965   3.451  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.960   0.286   1.538  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.443   1.257   2.380  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.842   0.413   0.171  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.909  -2.489  -2.549  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.909  -3.028  -1.974  1.00  0.00           O  
HETATM   24  O8  UNL     1       2.908  -3.333  -2.977  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.654   1.959  -0.863  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.737   2.465  -0.142  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.767   2.240   1.209  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.839   2.738   1.934  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.766   1.536   1.861  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.768   1.293   3.224  1.00  0.00           O  
HETATM   31  H1  UNL     1      -0.983  -2.942   2.496  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.625   0.665   1.496  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.720   0.474   2.951  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.748   0.170  -0.461  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.055   1.389  -2.880  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.029  -0.855  -3.849  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.081  -0.815  -2.723  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.179   0.683  -2.439  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.361  -2.351  -0.863  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.605  -2.638   1.598  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.348  -0.252   4.055  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.982   2.052   1.961  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.331   1.299  -0.202  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.786  -4.133  -3.568  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.594   2.116  -1.937  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.486   3.001  -0.687  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.006   2.662   2.902  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.527   1.637   3.788  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   31
CONECT    4    5   32   33
CONECT    5    6    6   29
CONECT    6    7   25
CONECT    7    8    8   34
CONECT    8    9   35
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   22   36
CONECT   13   14   37   38
CONECT   14   15   15   21
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   19
CONECT   18   41
CONECT   19   20   21   21
CONECT   20   42
CONECT   21   43
CONECT   22   23   23   24
CONECT   24   44
CONECT   25   26   26   45
CONECT   26   27   46
CONECT   27   28   29   29
CONECT   28   47
CONECT   29   30
CONECT   30   48
END

HMDB0041774
     RDKit          3D
Salvianolic acid G
 48 49  0  0  0  0  0  0  0  0999 V2000
   -2.6352   -1.6100    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -1.1582    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -2.0065    2.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.2929    1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    1.0409    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    1.2568   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.7353   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    0.8538   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    0.2605   -2.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.3862   -4.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.4290   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -1.0200   -2.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.3978   -2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.5192   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -1.6167   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -1.7666    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -0.8371    2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -0.9652    3.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.2855    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    1.2568    2.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    0.4125    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.4890   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -3.0275   -1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -3.3326   -2.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    1.9586   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    2.4648   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    2.2400    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393    2.7384    1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.5362    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.2933    3.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -2.9420    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.6651    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.4742    2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.1695   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.3890   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -0.8555   -3.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -0.8146   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    0.6828   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -2.3514   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -2.6378    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -0.2519    4.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.0520    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    1.2988   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -4.1328   -3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    2.1163   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    3.0013   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    2.6624    2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    1.6373    3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  2  0
 22 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29  5  1  0
 21 14  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
 30 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Salvianolate g	Generator
2-({3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoate	HMDB

Chemical Formula

C₂₀H₁₈O₁₀

Average Molecular Weight

418.3509

Monoisotopic Molecular Weight

418.089996796

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+

InChI Key

KFCMFABBVSIHTB-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041774)
Cell membrane (HMDB: HMDB0041774)

Source

Exogenous

Exogenous (HMDB: HMDB0041774)

Food

Food (HMDB: HMDB0041774)

Endogenous

Plant

Plant (HMDB: HMDB0041774)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041774)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.64	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.26 m³·mol⁻¹	ChemAxon
Polarizability	39.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.69	30932474
DeepCCS	[M-H]-	188.332	30932474
DeepCCS	[M-2H]-	221.711	30932474
DeepCCS	[M+Na]+	196.887	30932474
AllCCS	[M+H]+	193.9	32859911
AllCCS	[M+H-H2O]+	191.4	32859911
AllCCS	[M+NH4]+	196.1	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	191.7	32859911
AllCCS	[M+HCOO]-	191.9	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.	4.43 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3361 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	94.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1417.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	96.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	135.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	67.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	512.0 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	344.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	499.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	761.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	398.6 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	1283.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	427.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.3 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	346.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salvianolic acid G	OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O	6607.1	Standard polar	33892256
Salvianolic acid G	OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O	3590.6	Standard non polar	33892256
Salvianolic acid G	OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O	3978.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salvianolic acid G,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=CC(O)=C1O	3913.4	Semi standard non polar	33892256
Salvianolic acid G,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=C1CC(=O)O	3888.0	Semi standard non polar	33892256
Salvianolic acid G,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C(CC(=O)O)=C1O	3912.6	Semi standard non polar	33892256
Salvianolic acid G,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2CC(=O)O)C(=O)O)C=C1O	3930.6	Semi standard non polar	33892256
Salvianolic acid G,1TMS,isomer #5	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2CC(=O)O)C(=O)O)=CC=C1O	3928.6	Semi standard non polar	33892256
Salvianolic acid G,1TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O)=C1CC(=O)O	3943.0	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=CC(O)=C1O	3727.5	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2CC(=O)O)C(=O)O)C=C1O	3772.7	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #11	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2CC(=O)O)C(=O)O)=CC=C1O	3762.2	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1CC(=O)O	3788.1	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #13	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O)=C1CC(=O)O	3803.8	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2CC(=O)O)C(=O)O)C=C1O[Si](C)(C)C	3850.6	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O)=C1CC(=O)O	3791.7	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=CC(O)=C1O	3720.4	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=CC(O)=C1O	3766.8	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=CC(O[Si](C)(C)C)=C1O	3718.0	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=CC(O)=C1O[Si](C)(C)C	3674.9	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C(CC(=O)O)=C1O[Si](C)(C)C	3789.5	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2CC(=O)O)C(=O)O)C=C1O	3748.3	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #8	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2CC(=O)O)C(=O)O)=CC=C1O	3734.6	Semi standard non polar	33892256
Salvianolic acid G,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1CC(=O)O	3737.4	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=CC(O)=C1O	3691.2	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3628.5	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2CC(=O)O)C(=O)O)C=C1O	3686.3	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #12	C[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2CC(=O)O)C(=O)O)=CC=C1O	3684.1	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #13	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CC(=O)O	3696.7	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1CC(=O)O	3651.5	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2CC(=O)O)C(=O)O)C=C1O[Si](C)(C)C	3696.5	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1CC(=O)O	3638.4	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1CC(=O)O	3672.5	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2CC(=O)O)C(=O)O)C=C1O[Si](C)(C)C	3725.3	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1CC(=O)O	3661.0	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=CC(O)=C1O	3622.5	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #20	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O)=C1CC(=O)O	3746.7	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=CC(O[Si](C)(C)C)=C1O	3654.7	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=CC(O)=C1O[Si](C)(C)C	3638.3	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=CC(O)=C1O	3609.5	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=CC(O[Si](C)(C)C)=C1O	3641.5	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=CC(O)=C1O[Si](C)(C)C	3623.9	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #8	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O	3613.7	Semi standard non polar	33892256
Salvianolic acid G,3TMS,isomer #9	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=CC(O)=C1O[Si](C)(C)C	3579.4	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=CC(O)=C1O	3627.1	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3583.9	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CC(=O)O	3650.1	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2CC(=O)O)C(=O)O)C=C1O[Si](C)(C)C	3703.2	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #13	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CC(=O)O	3641.9	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1CC(=O)O	3657.5	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1CC(=O)O	3679.6	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=CC(O[Si](C)(C)C)=C1O	3678.9	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=CC(O)=C1O[Si](C)(C)C	3650.9	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O	3654.2	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=CC(O)=C1O[Si](C)(C)C	3632.0	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3637.5	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O	3630.1	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=CC(O)=C1O[Si](C)(C)C	3608.1	Semi standard non polar	33892256
Salvianolic acid G,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3627.1	Semi standard non polar	33892256
Salvianolic acid G,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O	3660.6	Semi standard non polar	33892256
Salvianolic acid G,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=CC(O)=C1O[Si](C)(C)C	3639.0	Semi standard non polar	33892256
Salvianolic acid G,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3653.6	Semi standard non polar	33892256
Salvianolic acid G,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3633.4	Semi standard non polar	33892256
Salvianolic acid G,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3614.4	Semi standard non polar	33892256
Salvianolic acid G,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1CC(=O)O	3682.1	Semi standard non polar	33892256
Salvianolic acid G,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3648.2	Semi standard non polar	33892256
Salvianolic acid G,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=CC(O)=C1O	4241.7	Semi standard non polar	33892256
Salvianolic acid G,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)=C1CC(=O)O	4169.9	Semi standard non polar	33892256
Salvianolic acid G,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C(CC(=O)O)=C1O	4228.0	Semi standard non polar	33892256
Salvianolic acid G,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2CC(=O)O)C(=O)O)C=C1O	4232.2	Semi standard non polar	33892256
Salvianolic acid G,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2CC(=O)O)C(=O)O)=CC=C1O	4224.1	Semi standard non polar	33892256
Salvianolic acid G,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O)=C1CC(=O)O	4238.9	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=CC(O)=C1O	4322.9	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2CC(=O)O)C(=O)O)C=C1O	4386.2	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2CC(=O)O)C(=O)O)=CC=C1O	4360.6	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1CC(=O)O	4345.0	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O)=C1CC(=O)O	4368.1	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O)=C2CC(=O)O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4354.3	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O)=C1CC(=O)O	4344.5	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=CC(O)=C1O	4302.0	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O	4337.7	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	4294.9	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	4250.7	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C(CC(=O)O)=C1O[Si](C)(C)C(C)(C)C	4298.2	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2CC(=O)O)C(=O)O)C=C1O	4357.2	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2CC(=O)O)C(=O)O)=CC=C1O	4331.1	Semi standard non polar	33892256
Salvianolic acid G,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1CC(=O)O	4305.0	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=CC(O)=C1O	4455.8	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4373.4	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2CC(=O)O)C(=O)O)C=C1O	4495.6	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2CC(=O)O)C(=O)O)=CC=C1O	4458.5	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1CC(=O)O	4415.9	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1CC(=O)O	4499.2	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2CC(=O)O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4489.9	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1CC(=O)O	4454.6	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1CC(=O)O	4536.9	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2CC(=O)O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4522.9	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1CC(=O)O	4490.1	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O	4444.1	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O)=C1CC(=O)O	4485.7	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	4545.0	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	4509.2	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O	4406.1	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	4505.9	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	4467.3	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	4402.2	Semi standard non polar	33892256
Salvianolic acid G,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	4357.1	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O	4547.2	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4470.5	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1CC(=O)O	4618.4	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2CC(=O)O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4618.7	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1CC(=O)O	4566.3	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1CC(=O)O	4600.7	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1CC(=O)O	4640.1	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	4661.1	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	4613.6	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	4643.1	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	4612.7	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4627.5	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	4587.9	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	4556.9	Semi standard non polar	33892256
Salvianolic acid G,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC1=C(/C=C/C(=O)OC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4580.2	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 G GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0911000000-b10d221ddcca9a449681	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid G GC-MS (3 TMS) - 70eV, Positive	splash10-016u-6291023000-ac576429135554fb6c3c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid G GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 10V, Positive-QTOF	splash10-0ue9-0923700000-a722eed7d6fb84797f3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 20V, Positive-QTOF	splash10-00gr-0913000000-2d9f1521bc2c0b8d5f8b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 40V, Positive-QTOF	splash10-00g0-0900000000-eb742d1483b728a7637e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 10V, Negative-QTOF	splash10-016s-0957500000-698656ccba096f6663bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 20V, Negative-QTOF	splash10-00n4-0943000000-313fc96899e1290ad22e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 40V, Negative-QTOF	splash10-016u-1950000000-730e1237fe877938ffa9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 10V, Negative-QTOF	splash10-00kb-1907500000-378c3da43827e93fef88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 20V, Negative-QTOF	splash10-00du-1923000000-d33cc20ec48d15433f12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 40V, Negative-QTOF	splash10-00fu-4904000000-64abefcec16e957752de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 10V, Positive-QTOF	splash10-00di-0629200000-65ec41c5c016de2a36d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 20V, Positive-QTOF	splash10-00ba-0926000000-a6756ba5af1cfa4b6a49	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid G 40V, Positive-QTOF	splash10-00g0-0900000000-a74fa2527a8138ae1293	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029946

KNApSAcK ID

C00037777

Chemspider ID

9857888

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11683160

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
(). Jiang SJ, Zhu B, Zhou DD, Wang GL, Wang YX, Lin RC. Simultaneous determination of five major active depsides in the freeze-dried Dan-Shen injection by LC. Journal of Medicinal Plants Research 2011;5(10):1850-1858. [Structure]. .

Showing metabocard for Salvianolic acid G (HMDB0041774)

MOL for HMDB0041774 (Salvianolic acid G)

3D MOL for HMDB0041774 (Salvianolic acid G)

3D SDF for HMDB0041774 (Salvianolic acid G)

3D-SDF for HMDB0041774 (Salvianolic acid G)

PDB for HMDB0041774 (Salvianolic acid G)

3D PDB for HMDB0041774 (Salvianolic acid G)

SMILES for HMDB0041774 (Salvianolic acid G)

INCHI for HMDB0041774 (Salvianolic acid G)

Structure for HMDB0041774 (Salvianolic acid G)

3D Structure for HMDB0041774 (Salvianolic acid G)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra