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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:41:57 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041773

Secondary Accession Numbers

HMDB41773

Metabolite Identification

Common Name

Salvianolic acid D

Description

Salvianolic acid D, also known as salvianolate D, belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. Salvianolic acid D is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02271201272D          

 25 28  0  0  0  0            999 V2000
   -1.3554    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    2.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
 11  7  2  0  0  0  0
 13 11  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 10  2  0  0  0  0
 10  9  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
 13 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END

HMDB0041773
     RDKit          3D
Salvianolic acid D
 37 40  0  0  0  0  0  0  0  0999 V2000
   -4.8200    2.9075   -0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    2.1557    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966    2.1747    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    1.2894   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -0.1657   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.0150   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -2.3804   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -3.3194   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.9134   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -3.9208   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -1.5569   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.6033   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    0.8343   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    1.5451    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    1.0706    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    2.1277    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    1.9134    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.6113    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.3346    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.4440    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -1.7092    0.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.2375    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.4058   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    1.7314   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    2.9111    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    1.3247    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    1.4315   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.2704    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.5707   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -2.7573   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -4.3971   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -3.7807   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    2.6221    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    3.1421    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    2.7401    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    1.0879    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -2.5077    0.0773 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 13 24  1  0
 24 25  2  0
 24  4  1  0
 12  6  1  0
 22 15  1  0
 23 11  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
M  END


  Mrv0541 02271201272D          

 25 28  0  0  0  0            999 V2000
   -1.3554    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    2.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
 11  7  2  0  0  0  0
 13 11  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 10  2  0  0  0  0
 10  9  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
 13 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041773

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CC2=C3C(OC4=C(O)C(O)=CC=C4C=C3C1=O)=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24)

> <INCHI_KEY>
AMPDZVASNOBSQZ-UHFFFAOYSA-N

> <FORMULA>
C18H12O7

> <MOLECULAR_WEIGHT>
340.2837

> <EXACT_MASS>
340.058302738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.80911971391396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.790486526

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.690090283207153

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0946278226027912

> <JCHEM_PKA_STRONGEST_BASIC>
-6.22802483754379

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
86.7452

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041773
     RDKit          3D
Salvianolic acid D
 37 40  0  0  0  0  0  0  0  0999 V2000
   -4.8200    2.9075   -0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    2.1557    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966    2.1747    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    1.2894   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -0.1657   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.0150   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -2.3804   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -3.3194   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.9134   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -3.9208   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -1.5569   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.6033   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    0.8343   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    1.5451    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    1.0706    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    2.1277    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    1.9134    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.6113    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.3346    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.4440    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -1.7092    0.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.2375    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.4058   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    1.7314   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    2.9111    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    1.3247    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    1.4315   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.2704    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.5707   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -2.7573   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -4.3971   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -3.7807   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    2.6221    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    3.1421    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    2.7401    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    1.0879    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -2.5077    0.0773 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 13 24  1  0
 24 25  2  0
 24  4  1  0
 12  6  1  0
 22 15  1  0
 23 11  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  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      -2.530   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.864   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.864  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.530  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.196  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.196   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.008   1.345   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.008  -2.115   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.509  -1.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.177  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.509   1.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.819   2.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.279   2.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.819  -0.331   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.589   1.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.279  -3.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.819  -3.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.589  -1.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.197  -1.925   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.530  -3.465   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.509   3.670   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.589   3.670   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.129   3.670   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.819   5.003   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.509  -4.440   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    8    6                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6   11                                                       
CONECT    8    5    9                                                       
CONECT    9    8   16   10                                                  
CONECT   10   11   14    9                                                  
CONECT   11    7   13   10                                                  
CONECT   12   13   15   22                                                  
CONECT   13   11   12   21                                                  
CONECT   14   15   18   10                                                  
CONECT   15   14   12                                                       
CONECT   16    9   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   14   17                                                       
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21   13                                                            
CONECT   22   12   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   16                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0041773
HETATM    1  O1  UNL     1      -4.820   2.907  -0.735  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.171   2.156   0.004  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.497   2.175   1.356  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.106   1.289  -0.547  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.364  -0.166  -0.309  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.171  -1.015  -0.276  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.432  -2.380  -0.395  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.450  -3.319  -0.384  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.131  -2.913  -0.249  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.812  -3.921  -0.247  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.173  -1.557  -0.128  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.862  -0.603  -0.142  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.651   0.834  -0.021  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.473   1.545   0.120  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.844   1.071   0.194  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.742   2.128   0.342  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.098   1.913   0.434  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.545   0.611   0.376  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.901   0.335   0.464  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.638  -0.444   0.228  1.00  0.00           C  
HETATM   21  O5  UNL     1       4.189  -1.709   0.181  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.282  -0.238   0.135  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.554  -1.406  -0.007  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.805   1.731  -0.048  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.688   2.911   0.364  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.370   1.325   1.889  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.094   1.432  -1.652  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.872  -0.270   0.685  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.076  -0.571  -1.085  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.462  -2.757  -0.504  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.651  -4.397  -0.477  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.782  -3.781  -0.159  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.342   2.622   0.187  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.333   3.142   0.382  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.785   2.740   0.548  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.564   1.088   0.571  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.613  -2.508   0.077  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   24   27
CONECT    5    6   28   29
CONECT    6    7    7   12
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   11
CONECT   10   32
CONECT   11   12   12   23
CONECT   12   13
CONECT   13   14   14   24
CONECT   14   15   33
CONECT   15   16   16   22
CONECT   16   17   34
CONECT   17   18   18   35
CONECT   18   19   20
CONECT   19   36
CONECT   20   21   22   22
CONECT   21   37
CONECT   22   23
CONECT   24   25   25
END

HMDB0041773
     RDKit          3D
Salvianolic acid D
 37 40  0  0  0  0  0  0  0  0999 V2000
   -4.8200    2.9075   -0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    2.1557    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966    2.1747    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    1.2894   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -0.1657   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.0150   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -2.3804   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -3.3194   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.9134   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -3.9208   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -1.5569   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.6033   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    0.8343   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    1.5451    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    1.0706    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    2.1277    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    1.9134    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.6113    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.3346    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.4440    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -1.7092    0.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.2375    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.4058   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    1.7314   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    2.9111    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    1.3247    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    1.4315   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.2704    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.5707   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -2.7573   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -4.3971   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -3.7807   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    2.6221    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    3.1421    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    2.7401    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    1.0879    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -2.5077    0.0773 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 13 24  1  0
 24 25  2  0
 24  4  1  0
 12  6  1  0
 22 15  1  0
 23 11  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Salvianolate D	Generator
4,5,17-Trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12-carboxylate	Generator

Chemical Formula

C₁₈H₁₂O₇

Average Molecular Weight

340.2837

Monoisotopic Molecular Weight

340.058302738

IUPAC Name

4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid

Traditional Name

4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CC2=C3C(OC4=C(O)C(O)=CC=C4C=C3C1=O)=C(O)C=C2

InChI Identifier

InChI=1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24)

InChI Key

AMPDZVASNOBSQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Dibenzoxepines

Direct Parent

Dibenzoxepines

Alternative Parents

Substituents

Dibenzoxepine
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Diaryl ether
Tetralin
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
1,3-dicarbonyl compound
Ketone
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041773)
Cytoplasm (HMDB: HMDB0041773)

Source

Exogenous

Food

Food (HMDB: HMDB0041773)

Not Available

Nutrient (HMDB: HMDB0041773)

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	0.14 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.79	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.75 m³·mol⁻¹	ChemAxon
Polarizability	32.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	178.228	31661259
DarkChem	[M-H]-	169.905	31661259
DeepCCS	[M+H]+	181.157	30932474
DeepCCS	[M-H]-	178.799	30932474
DeepCCS	[M-2H]-	212.699	30932474
DeepCCS	[M+Na]+	187.927	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.1	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	176.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salvianolic acid D	OC(=O)C1CC2=C3C(OC4=C(O)C(O)=CC=C4C=C3C1=O)=C(O)C=C2	5074.3	Standard polar	33892256
Salvianolic acid D	OC(=O)C1CC2=C3C(OC4=C(O)C(O)=CC=C4C=C3C1=O)=C(O)C=C2	2986.4	Standard non polar	33892256
Salvianolic acid D	OC(=O)C1CC2=C3C(OC4=C(O)C(O)=CC=C4C=C3C1=O)=C(O)C=C2	3345.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salvianolic acid D,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=CC=C(O)C3=C2C(=CC2=CC=C(O)C(O)=C2O3)C1=O	3274.1	Semi standard non polar	33892256
Salvianolic acid D,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=CC2=C1OC1=C(O)C=CC3=C1C(=C2)C(=O)C(C(=O)O)C3	3297.0	Semi standard non polar	33892256
Salvianolic acid D,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C=C3C(=O)C(C(=O)O)CC4=C3C(=C(O)C=C4)OC2=C1O	3385.8	Semi standard non polar	33892256
Salvianolic acid D,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C2CC(C(=O)O)C(=O)C3=CC4=C(OC1=C32)C(O)=C(O)C=C4	3264.2	Semi standard non polar	33892256
Salvianolic acid D,1TMS,isomer #5	C[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O)C3=C2C1=CC1=CC=C(O)C(O)=C1O3	3214.5	Semi standard non polar	33892256
Salvianolic acid D,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=CC=C(O[Si](C)(C)C)C3=C2C(=CC2=CC=C(O)C(O)=C2O3)C1=O	3138.6	Semi standard non polar	33892256
Salvianolic acid D,2TMS,isomer #10	C[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O[Si](C)(C)C)C3=C2C1=CC1=CC=C(O)C(O)=C1O3	3128.1	Semi standard non polar	33892256
Salvianolic acid D,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2=CC=C(O)C3=C2C(=CC2=CC=C(O[Si](C)(C)C)C(O)=C2O3)C1=O	3233.4	Semi standard non polar	33892256
Salvianolic acid D,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1CC2=CC=C(O)C3=C2C(=CC2=CC=C(O)C(O[Si](C)(C)C)=C2O3)C1=O	3174.1	Semi standard non polar	33892256
Salvianolic acid D,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C2=CC3=CC=C(O)C(O)=C3OC3=C2C(=CC=C3O)C1	3182.7	Semi standard non polar	33892256
Salvianolic acid D,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C=C3C(=O)C(C(=O)O)CC4=C3C(=C(O)C=C4)OC2=C1O[Si](C)(C)C	3240.9	Semi standard non polar	33892256
Salvianolic acid D,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C2CC(C(=O)O)C(=O)C3=CC4=C(OC1=C32)C(O[Si](C)(C)C)=C(O)C=C4	3192.6	Semi standard non polar	33892256
Salvianolic acid D,2TMS,isomer #7	C[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O)C3=C2C1=CC1=CC=C(O)C(O[Si](C)(C)C)=C1O3	3191.9	Semi standard non polar	33892256
Salvianolic acid D,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C2C=C3C(=O)C(C(=O)O)CC4=C3C(=C(O[Si](C)(C)C)C=C4)OC2=C1O	3224.2	Semi standard non polar	33892256
Salvianolic acid D,2TMS,isomer #9	C[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O)C3=C2C1=CC1=CC=C(O[Si](C)(C)C)C(O)=C1O3	3246.4	Semi standard non polar	33892256
Salvianolic acid D,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=CC=C(O[Si](C)(C)C)C3=C2C(=CC2=CC=C(O[Si](C)(C)C)C(O)=C2O3)C1=O	3155.9	Semi standard non polar	33892256
Salvianolic acid D,3TMS,isomer #10	C[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O[Si](C)(C)C)C3=C2C1=CC1=CC=C(O[Si](C)(C)C)C(O)=C1O3	3190.4	Semi standard non polar	33892256
Salvianolic acid D,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2=CC=C(O[Si](C)(C)C)C3=C2C(=CC2=CC=C(O)C(O[Si](C)(C)C)=C2O3)C1=O	3122.5	Semi standard non polar	33892256
Salvianolic acid D,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C2=CC3=CC=C(O)C(O)=C3OC3=C2C(=CC=C3O[Si](C)(C)C)C1	3095.9	Semi standard non polar	33892256
Salvianolic acid D,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1CC2=CC=C(O)C3=C2C(=CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O3)C1=O	3154.1	Semi standard non polar	33892256
Salvianolic acid D,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C2=CC3=CC=C(O[Si](C)(C)C)C(O)=C3OC3=C2C(=CC=C3O)C1	3205.6	Semi standard non polar	33892256
Salvianolic acid D,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C2=CC3=CC=C(O)C(O[Si](C)(C)C)=C3OC3=C2C(=CC=C3O)C1	3136.6	Semi standard non polar	33892256
Salvianolic acid D,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C2C=C3C(=O)C(C(=O)O)CC4=C3C(=C(O[Si](C)(C)C)C=C4)OC2=C1O[Si](C)(C)C	3168.5	Semi standard non polar	33892256
Salvianolic acid D,3TMS,isomer #8	C[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O)C3=C2C1=CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O3	3196.2	Semi standard non polar	33892256
Salvianolic acid D,3TMS,isomer #9	C[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O[Si](C)(C)C)C3=C2C1=CC1=CC=C(O)C(O[Si](C)(C)C)=C1O3	3155.2	Semi standard non polar	33892256
Salvianolic acid D,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=CC=C(O[Si](C)(C)C)C3=C2C(=CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2O3)C1=O	3146.7	Semi standard non polar	33892256
Salvianolic acid D,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C2=CC3=CC=C(O[Si](C)(C)C)C(O)=C3OC3=C2C(=CC=C3O[Si](C)(C)C)C1	3158.8	Semi standard non polar	33892256
Salvianolic acid D,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C2=CC3=CC=C(O)C(O[Si](C)(C)C)=C3OC3=C2C(=CC=C3O[Si](C)(C)C)C1	3117.7	Semi standard non polar	33892256
Salvianolic acid D,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C2=CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3=C2C(=CC=C3O)C1	3157.9	Semi standard non polar	33892256
Salvianolic acid D,4TMS,isomer #5	C[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O[Si](C)(C)C)C3=C2C1=CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O3	3176.4	Semi standard non polar	33892256
Salvianolic acid D,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C2=CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3=C2C(=CC=C3O[Si](C)(C)C)C1	3142.5	Semi standard non polar	33892256
Salvianolic acid D,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C2=CC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC3=C2C(=CC=C3O[Si](C)(C)C)C1	3252.8	Standard non polar	33892256
Salvianolic acid D,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC=C(O)C3=C2C(=CC2=CC=C(O)C(O)=C2O3)C1=O	3566.2	Semi standard non polar	33892256
Salvianolic acid D,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1OC1=C(O)C=CC3=C1C(=C2)C(=O)C(C(=O)O)C3	3560.2	Semi standard non polar	33892256
Salvianolic acid D,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C3C(=O)C(C(=O)O)CC4=C3C(=C(O)C=C4)OC2=C1O	3639.2	Semi standard non polar	33892256
Salvianolic acid D,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2CC(C(=O)O)C(=O)C3=CC4=C(OC1=C32)C(O)=C(O)C=C4	3522.1	Semi standard non polar	33892256
Salvianolic acid D,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O)C3=C2C1=CC1=CC=C(O)C(O)=C1O3	3539.6	Semi standard non polar	33892256
Salvianolic acid D,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2C(=CC2=CC=C(O)C(O)=C2O3)C1=O	3690.5	Semi standard non polar	33892256
Salvianolic acid D,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2C1=CC1=CC=C(O)C(O)=C1O3	3689.0	Semi standard non polar	33892256
Salvianolic acid D,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC=C(O)C3=C2C(=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O3)C1=O	3752.3	Semi standard non polar	33892256
Salvianolic acid D,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC=C(O)C3=C2C(=CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O3)C1=O	3686.6	Semi standard non polar	33892256
Salvianolic acid D,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2=CC3=CC=C(O)C(O)=C3OC3=C2C(=CC=C3O)C1	3734.2	Semi standard non polar	33892256
Salvianolic acid D,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C3C(=O)C(C(=O)O)CC4=C3C(=C(O)C=C4)OC2=C1O[Si](C)(C)C(C)(C)C	3744.6	Semi standard non polar	33892256
Salvianolic acid D,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2CC(C(=O)O)C(=O)C3=CC4=C(OC1=C32)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C4	3714.1	Semi standard non polar	33892256
Salvianolic acid D,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O)C3=C2C1=CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O3	3713.4	Semi standard non polar	33892256
Salvianolic acid D,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C3C(=O)C(C(=O)O)CC4=C3C(=C(O[Si](C)(C)C(C)(C)C)C=C4)OC2=C1O	3771.5	Semi standard non polar	33892256
Salvianolic acid D,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O)C3=C2C1=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O3	3785.3	Semi standard non polar	33892256
Salvianolic acid D,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2C(=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2O3)C1=O	3919.5	Semi standard non polar	33892256
Salvianolic acid D,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2C1=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O3	3954.7	Semi standard non polar	33892256
Salvianolic acid D,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2C(=CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O3)C1=O	3864.8	Semi standard non polar	33892256
Salvianolic acid D,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2=CC3=CC=C(O)C(O)=C3OC3=C2C(=CC=C3O[Si](C)(C)C(C)(C)C)C1	3867.4	Semi standard non polar	33892256
Salvianolic acid D,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC=C(O)C3=C2C(=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O3)C1=O	3868.0	Semi standard non polar	33892256
Salvianolic acid D,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC3=C2C(=CC=C3O)C1	3955.9	Semi standard non polar	33892256
Salvianolic acid D,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2=CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC3=C2C(=CC=C3O)C1	3885.0	Semi standard non polar	33892256
Salvianolic acid D,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C3C(=O)C(C(=O)O)CC4=C3C(=C(O[Si](C)(C)C(C)(C)C)C=C4)OC2=C1O[Si](C)(C)C(C)(C)C	3899.5	Semi standard non polar	33892256
Salvianolic acid D,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O)C3=C2C1=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O3	3926.4	Semi standard non polar	33892256
Salvianolic acid D,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2C1=CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O3	3907.5	Semi standard non polar	33892256
Salvianolic acid D,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2C(=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O3)C1=O	4029.1	Semi standard non polar	33892256
Salvianolic acid D,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC3=C2C(=CC=C3O[Si](C)(C)C(C)(C)C)C1	4054.3	Semi standard non polar	33892256
Salvianolic acid D,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2=CC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC3=C2C(=CC=C3O[Si](C)(C)C(C)(C)C)C1	4017.4	Semi standard non polar	33892256
Salvianolic acid D,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OC3=C2C(=CC=C3O)C1	4040.8	Semi standard non polar	33892256
Salvianolic acid D,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2C1=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O3	4093.7	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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w29-0094000000-ea432be60f781b90cfc1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid D GC-MS (4 TMS) - 70eV, Positive	splash10-03di-7000289000-ad646290fbb03ec75948	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salvianolic acid D 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 D 10V, Positive-QTOF	splash10-00dl-0019000000-d832965f91d30e827711	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 20V, Positive-QTOF	splash10-0595-0095000000-70392615c6b7895f8156	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 40V, Positive-QTOF	splash10-0gei-2691000000-fad74d4f46be6dec28ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 10V, Negative-QTOF	splash10-000j-0059000000-e8b33ec7b3419585f222	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 20V, Negative-QTOF	splash10-0002-0092000000-cbd2c4e2021da120f0b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 40V, Negative-QTOF	splash10-05g0-1970000000-d0c42edf8cc0addd540b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 10V, Positive-QTOF	splash10-006y-0039000000-be1c80072b2668419727	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 20V, Positive-QTOF	splash10-0002-0095000000-c12678dcb672bb981c18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 40V, Positive-QTOF	splash10-0i00-0093000000-cd7762eeb42096d64b22	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 10V, Negative-QTOF	splash10-000i-0019000000-177e9e2e0fc557fa7346	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 20V, Negative-QTOF	splash10-000b-0092000000-d73f06b454362b19177c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salvianolic acid D 40V, Negative-QTOF	splash10-02vr-0091000000-756538db3ed04c98e379	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB029945

KNApSAcK ID

Not Available

Chemspider ID

9704983

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11530200

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 D (HMDB0041773)

MOL for HMDB0041773 (Salvianolic acid D)

3D MOL for HMDB0041773 (Salvianolic acid D)

3D SDF for HMDB0041773 (Salvianolic acid D)

3D-SDF for HMDB0041773 (Salvianolic acid D)

PDB for HMDB0041773 (Salvianolic acid D)

3D PDB for HMDB0041773 (Salvianolic acid D)

SMILES for HMDB0041773 (Salvianolic acid D)

INCHI for HMDB0041773 (Salvianolic acid D)

Structure for HMDB0041773 (Salvianolic acid D)

3D Structure for HMDB0041773 (Salvianolic acid D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra