NP-MRD: Showing NP-Card for Salvianin (NP0054536)

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Record Information

Version

2.0

Created at

2022-04-28 00:51:39 UTC

Updated at

2022-04-28 00:51:39 UTC

NP-MRD ID

NP0054536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salvianin

Description

Salvianin belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Thus, salvianin is considered to be a flavonoid. Salvianin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Salvianin is found in Agastache aurantiaca, Salvia coccinea , Salvia greggii and Salvia splendens. Salvianin was first documented in 2004 (PMID: 15165190). Based on a literature review very few articles have been published on salvianin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202512D          

 66 71  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 15 32  1  6  0  0  0
 14 33  1  1  0  0  0
 13 34  1  6  0  0  0
  8 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
  3 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 46 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 45 64  1  1  0  0  0
 44 65  1  6  0  0  0
  1 66  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
   -9.0838    2.8354   -4.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7686    3.5189   -3.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0900    3.7936   -3.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1514    4.0068   -2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7477    3.5516   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8423    4.1428   -2.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4002    2.4501   -1.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632    2.0435   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712    0.8120   -0.2954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5209    0.5066   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -0.2956    0.7443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8870   -0.8314    0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -2.1611    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -3.1842    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638   -4.4926    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1173   -4.8948   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -1.7560   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6926    1.1523   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    2.3175   -0.9211 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8169    2.0758   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5546    0.3798   -2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131    0.5543   -2.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2003    0.4697   -0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -0.0735   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3709    2.8549   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8284    0.9135   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    2.9453   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9371    1.6577   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   -0.4983    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760   -1.2913    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5239   -0.2161   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    0.5609   -3.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7032    1.1107   -3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 82  1  6
 53 99  1  0
 11 73  1  1
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  8 70  1  0
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  4 68  1  0
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 59104  1  6
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 56101  1  0
 14 74  1  0
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 23 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 51 97  1  1
 52 98  1  0
 49 95  1  6
 50 96  1  0
M  CHG  1  19   1
M  END


  Mrv1652304282202512D          

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 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 45 64  1  1  0  0  0
 44 65  1  6  0  0  0
  1 66  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0054536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C/C2=CC=C(O)C(O)=C2)O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1

> <INCHI_KEY>
PJBHNEIXNNZROX-QBMVVDGVSA-O

> <FORMULA>
C42H41O24

> <MOLECULAR_WEIGHT>
929.765

> <EXACT_MASS>
929.19822862

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
86.2391024804059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2S,3R,4R,5S,6R)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-6-({[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.7143999999999984

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.544610233570463

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9413172887028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9543075362611164

> <JCHEM_POLAR_SURFACE_AREA>
385.63

> <JCHEM_REFRACTIVITY>
220.9417000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4R,5S,6R)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-6-({[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   66                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   15                                                            
CONECT   33   14                                                            
CONECT   34   13                                                            
CONECT   35    8   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42    3   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   65                                                  
CONECT   45   44   46   64                                                  
CONECT   46   45   47   57                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   46   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   45                                                            
CONECT   65   44                                                            
CONECT   66    1                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

View in JSmol

Synonyms

Value	Source
Pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(4-O,6-O-dimalonyl-beta-D-glucoside)	ChEBI
Pelargonidin 3-O-(6-O-caffeoyl-b-D-glucoside) 5-O-(4-O,6-O-dimalonyl-b-D-glucoside)	Generator
Pelargonidin 3-O-(6-O-caffeoyl-β-D-glucoside) 5-O-(4-O,6-O-dimalonyl-β-D-glucoside)	Generator

Chemical Formula

C₄₂H₄₁O₂₄

Average Mass

929.7650 Da

Monoisotopic Mass

929.19823 Da

IUPAC Name

5-{[(2S,3R,4R,5S,6R)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-6-({[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COC(=O)\C=C/C2=CC=C(O)C(O)=C2)O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1

InChI Key

PJBHNEIXNNZROX-QBMVVDGVSA-O

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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Agastache aurantiaca	Plant	KNApSAcK
Salvia coccinea	Plant	KNApSAcK
Salvia greggii	Plant	KNApSAcK
Salvia splendens	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3-o-6-p-coumaroyl-glycoside
Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Anthocyanin
Flavonoid-3-o-glycoside
7-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Pentacarboxylic acid or derivatives
Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Catechol
Styrene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthocyanin cation (CHEBI:32115 )
Anthocyanidins (C12647 )
Anthocyanidins and anthocyanins (C12647 )

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	2.56	ALOGPS
logP	1.71	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	385.63 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	220.94 m³·mol⁻¹	ChemAxon
Polarizability	86.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00006767

Chemspider ID

21865137

KEGG Compound ID

C12647

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25195385

PDB ID

Not Available

ChEBI ID

32115

Good Scents ID

Not Available

References

General References

Suzuki H, Sawada S, Watanabe K, Nagae S, Yamaguchi MA, Nakayama T, Nishino T: Identification and characterization of a novel anthocyanin malonyltransferase from scarlet sage (Salvia splendens) flowers: an enzyme that is phylogenetically separated from other anthocyanin acyltransferases. Plant J. 2004 Jun;38(6):994-1003. doi: 10.1111/j.1365-313X.2004.02101.x. [PubMed:15165190 ]

Showing NP-Card for Salvianin (NP0054536)

MOL for NP0054536 (Salvianin)

3D MOL for NP0054536 (Salvianin)

3D SDF for NP0054536 (Salvianin)

3D-SDF for NP0054536 (Salvianin)

PDB for NP0054536 (Salvianin)

3D PDB for NP0054536 (Salvianin)

SMILES for NP0054536 (Salvianin)

INCHI for NP0054536 (Salvianin)

Structure for NP0054536 (Salvianin)

3D Structure for NP0054536 (Salvianin)