NP-MRD: Showing NP-Card for (s)-rosmarinic acid (NP0226948)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 06:08:37 UTC

Updated at

2022-09-06 06:08:38 UTC

NP-MRD ID

NP0226948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(s)-rosmarinic acid

Description

(S)-rosmarinic acid, also known as rosmarinate, belongs to the class of organic compounds known as coumaric acids and derivatives. (s)-rosmarinic acid is found in Anchusa azurea, Anchusa strigosa, Anemone cernua, Brainea insignis, Canna indica, Celastrus hindsii, Centella asiatica, Clinopodium chinense, Condea verticillata, Cordia sebestena, Daphne feddei, Eritrichium sericeum, Glechoma longituba, Helicteres angustifolia, Helicteres isora, Hyptis capitata, Keiskea japonica, Lavandula angustifolia, Lithospermum erythrorhizon, Lycopus lucidus, Meehania fargesii, Meehania urticifolia, Melissa officinalis, Mentha piperita, Mentha spicata, Monarda punctata, Origanum dictamnus, Origanum vulgare, Orthosiphon aristatus, Perilla frutescens, Salvia deserta, Salvia limbata, Salvia miltiorrhiza, Salvia officinalis, Salvia palaestina, Salvia prionitis, Salvia yunnanensis, Sanicula europaea, Sarcandra glabra, Symphytum officinale, Thymus vulgaris, Triumfetta rhomboidea, Vaccinium arctostaphylos and Zataria multiflora. 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 (S)-rosmarinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Rosmarinic acid
  Mrv1572004231619322D          

 26 27  0  0  1  0            999 V2000
    3.3525   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7815   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
M  END

Rosmarinic acid
  Mrv1572004231619322D          

 26 27  0  0  1  0            999 V2000
    3.3525   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7815   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226948

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1

> <INCHI_KEY>
DOUMFZQKYFQNTF-GIZXNFQBSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.318

> <EXACT_MASS>
360.084517475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34113028771826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.004126281

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.944066768560225

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1312932183061957

> <JCHEM_PKA_STRONGEST_BASIC>
-6.28376227950831

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
90.9501

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-rosmarinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Rosmarinic acid                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-16         0                                  
HETATM    1  O   UNK     0       6.258  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.592  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.925  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.592  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.925  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.259  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.593  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.926  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.260  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.926  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.260  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.593  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.259  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.258  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.924  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.924  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.591  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.257  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.923  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.410  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.744  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.078  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.744  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.078 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.410 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.923  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6                                                       
CONECT   14    4   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
Rosmarinate	ChEBI
Rosmarinic acid	Generator
(S)-Rosmarinate	Generator
(2S)-3-(3,4-Dihydroxyphenyl)-2-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate	Generator

Chemical Formula

C₁₈H₁₆O₈

Average Mass

360.3180 Da

Monoisotopic Mass

360.08452 Da

IUPAC Name

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

Traditional Name

(S)-rosmarinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1

InChI Key

DOUMFZQKYFQNTF-GIZXNFQBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anchusa azurea	LOTUS Database	35616633
Anchusa strigosa	LOTUS Database	35616633
Anemone cernua	LOTUS Database	35616633
Brainea insignis	LOTUS Database	35616633
Canna indica	LOTUS Database	35616633
Celastrus hindsii	LOTUS Database	35616633
Centella asiatica	LOTUS Database	35616633
Clinopodium chinense	LOTUS Database	35616633
Condea verticillata	LOTUS Database	35616633
Cordia sebestena	LOTUS Database	35616633
Daphne feddei	LOTUS Database	35616633
Eritrichium sericeum	LOTUS Database	35616633
Glechoma longituba	LOTUS Database	35616633
Helicteres angustifolia	LOTUS Database	35616633
Helicteres isora	LOTUS Database	35616633
Hyptis capitata	LOTUS Database	35616633
Keiskea japonica	LOTUS Database	35616633
Lavandula angustifolia	LOTUS Database	35616633
Lithospermum erythrorhizon	LOTUS Database	35616633
Lycopus lucidus	LOTUS Database	35616633
Meehania fargesii	LOTUS Database	35616633
Meehania urticifolia	LOTUS Database	35616633
Melissa officinalis	LOTUS Database	35616633
Mentha piperita	LOTUS Database	35616633
Mentha spicata	LOTUS Database	35616633
Monarda punctata	LOTUS Database	35616633
Origanum dictamnus	LOTUS Database	35616633
Origanum vulgare	LOTUS Database	35616633
Orthosiphon aristatus	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Salvia deserta	LOTUS Database	35616633
Salvia limbata	LOTUS Database	35616633
Salvia miltiorrhiza	LOTUS Database	35616633
Salvia officinalis	LOTUS Database	35616633
Salvia palaestina	LOTUS Database	35616633
Salvia prionitis	LOTUS Database	35616633
Salvia Yunnanensis	LOTUS Database	35616633
Sanicula europaea	LOTUS Database	35616633
Sarcandra glabra	LOTUS Database	35616633
Symphytum officinale	LOTUS Database	35616633
Thymus vulgaris	LOTUS Database	35616633
Triumfetta rhomboidea	LOTUS Database	35616633
Vaccinium arctostaphylos	LOTUS Database	35616633
Zataria multiflora	LOTUS Database	35616633

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

rosmarinic acid (CHEBI:50372 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.57	ALOGPS
logP	3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.95 m³·mol⁻¹	ChemAxon
Polarizability	34.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

639655

PDB ID

Not Available

ChEBI ID

50372

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (s)-rosmarinic acid (NP0226948)

MOL for NP0226948 ((s)-rosmarinic acid)

3D MOL for NP0226948 ((s)-rosmarinic acid)

3D SDF for NP0226948 ((s)-rosmarinic acid)

3D-SDF for NP0226948 ((s)-rosmarinic acid)

PDB for NP0226948 ((s)-rosmarinic acid)

3D PDB for NP0226948 ((s)-rosmarinic acid)

SMILES for NP0226948 ((s)-rosmarinic acid)

INCHI for NP0226948 ((s)-rosmarinic acid)

Structure for NP0226948 ((s)-rosmarinic acid)

3D Structure for NP0226948 ((s)-rosmarinic acid)