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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:27:16 UTC

Update Date

2021-09-26 23:13:51 UTC

HMDB ID

HMDB0257463

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Salidroside

Description

Salidroside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Salidroside has been detected, but not quantified in, olives (Olea europaea). This could make salidroside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Salidroside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Salidroside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Salidroside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0257463
     RDKit          3D
Salidroside
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.2700   -1.0421   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    0.0829   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -0.3007    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.9356    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -0.1166   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -0.8024   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -0.8660   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -1.6503   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -0.9753   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -1.2897    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -0.7054    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    0.2605    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    0.8727    1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    0.5825   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.0138   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.1208    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    2.2702   -0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    1.0279    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.1133    2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    0.9200    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    0.8625    2.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   -1.8058   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    0.4915   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    0.8585   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -1.0342    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.2297   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.3111   -2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.1741   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -1.7810   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -2.6655   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -2.0423    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   -0.9717    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    0.4938    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.3329   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.2414   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    1.2173    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    2.1515   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    1.9642    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.0157    3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    1.8615    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    1.3910    2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  3  1  0
 15  9  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END


  Mrv0541 02241218202D          

 21 22  0  0  0  0            999 V2000
   -1.0720   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257463

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2

> <INCHI_KEY>
ILRCGYURZSFMEG-UHFFFAOYSA-N

> <FORMULA>
C14H20O7

> <MOLECULAR_WEIGHT>
300.3044

> <EXACT_MASS>
300.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.310019858772357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.5798437136666671

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214772191222135

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.19801883294772

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411880946

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
72.02310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257463
     RDKit          3D
Salidroside
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.2700   -1.0421   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    0.0829   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -0.3007    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.9356    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -0.1166   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -0.8024   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -0.8660   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -1.6503   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -0.9753   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -1.2897    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -0.7054    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    0.2605    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    0.8727    1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    0.5825   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.0138   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.1208    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    2.2702   -0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    1.0279    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.1133    2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    0.9200    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    0.8625    2.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   -1.8058   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    0.4915   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    0.8585   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -1.0342    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.2297   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.3111   -2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.1741   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -1.7810   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -2.6655   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -2.0423    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   -0.9717    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    0.4938    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.3329   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.2414   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    1.2173    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    2.1515   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    1.9642    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.0157    3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    1.8615    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    1.3910    2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  3  1  0
 15  9  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.001  -3.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.769  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615  -3.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.615  -5.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.769  -5.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001  -5.004   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.387  -5.774   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.001  -2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001  -1.154   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.615  -0.384   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.615   1.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001   1.924   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.387   1.308   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.769   1.924   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.769   3.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.001   4.234   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.387   3.464   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.233   4.234   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.001   3.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.615   4.234   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.615   5.774   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   12   18   20                                                  
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0257463
HETATM    1  O1  UNL     1      -4.270  -1.042  -1.746  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.008   0.083  -0.998  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.292  -0.301   0.282  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.088  -0.936   0.043  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.120  -0.117  -0.496  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.070  -0.802  -0.547  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.609  -0.866  -1.829  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.928  -1.650  -1.761  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.885  -0.975  -0.854  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.909  -1.290   0.481  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.769  -0.705   1.384  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.671   0.261   0.935  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.552   0.873   1.809  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.653   0.582  -0.406  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.781  -0.014  -1.306  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.881   1.121   0.374  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.262   2.270  -0.302  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.755   1.028   1.626  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.469  -0.113   2.350  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.183   0.920   1.132  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.047   0.863   2.210  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.411  -1.806  -1.140  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.009   0.491  -0.674  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.493   0.858  -1.570  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.948  -1.034   0.801  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.370   0.230  -1.519  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.064  -1.311  -2.569  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.909   0.174  -2.102  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.351  -1.781  -2.770  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.669  -2.665  -1.394  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.207  -2.042   0.832  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.767  -0.972   2.433  1.00  0.00           H  
HETATM   33  H12 UNL     1       6.484   0.494   1.997  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.355   1.333  -0.749  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.770   0.241  -2.360  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.161   1.217   0.680  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.309   2.151  -1.285  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.632   1.964   2.192  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.825   0.016   3.264  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.400   1.861   0.589  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.663   1.391   2.963  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3   23   24
CONECT    3    4   20   25
CONECT    4    5
CONECT    5    6   16   26
CONECT    6    7
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   10   15
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   14
CONECT   13   33
CONECT   14   15   15   34
CONECT   15   35
CONECT   16   17   18   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   40
CONECT   21   41
END

HMDB0257463
     RDKit          3D
Salidroside
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.2700   -1.0421   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    0.0829   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -0.3007    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.9356    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -0.1166   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -0.8024   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -0.8660   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -1.6503   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -0.9753   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -1.2897    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -0.7054    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    0.2605    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    0.8727    1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    0.5825   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.0138   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.1208    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    2.2702   -0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    1.0279    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.1133    2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    0.9200    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    0.8625    2.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   -1.8058   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    0.4915   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    0.8585   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -1.0342    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.2297   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.3111   -2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.1741   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -1.7810   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -2.6655   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -2.0423    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   -0.9717    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    0.4938    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.3329   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.2414   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    1.2173    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    2.1515   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    1.9642    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.0157    3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    1.8615    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    1.3910    2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  3  1  0
 15  9  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₇

Average Molecular Weight

300.3044

Monoisotopic Molecular Weight

300.120902994

IUPAC Name

2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2

InChI Key

ILRCGYURZSFMEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Tyrosol derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

an aromatic compound (CPD-13354 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-0.58	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	72.02 m³·mol⁻¹	ChemAxon
Polarizability	30.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.742	30932474
DeepCCS	[M-H]-	163.384	30932474
DeepCCS	[M-2H]-	196.27	30932474
DeepCCS	[M+Na]+	171.836	30932474
AllCCS	[M+H]+	171.6	32859911
AllCCS	[M+H-H2O]+	168.3	32859911
AllCCS	[M+NH4]+	174.6	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	168.6	32859911
AllCCS	[M+Na-2H]-	168.7	32859911
AllCCS	[M+HCOO]-	169.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salidroside	OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O	4527.0	Standard polar	33892256
Salidroside	OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O	3012.1	Standard non polar	33892256
Salidroside	OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O	2734.5	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 - Salidroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-6970000000-74d8fc36e8771662f535	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salidroside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Salidroside 6V, Negative-QTOF	splash10-000i-9610000000-401ee48a0467e4dbcb40	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salidroside 10V, Positive-QTOF	splash10-0ue9-0769000000-05acb6bf66a34f11b05f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salidroside 20V, Positive-QTOF	splash10-00dr-0900000000-1f7c4ca6a30b732c904a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salidroside 40V, Positive-QTOF	splash10-00di-6910000000-716637cbe579610b1d4c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salidroside 10V, Negative-QTOF	splash10-0002-0790000000-1448d19c297b617963b9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salidroside 20V, Negative-QTOF	splash10-03gi-2920000000-fec2e788d5cc9b6e7874	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salidroside 40V, Negative-QTOF	splash10-0a4u-9600000000-96c6577f21c5c5c58db6	2019-02-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB011795

KNApSAcK ID

C00031274

Chemspider ID

4142781

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Salidroside

METLIN ID

Not Available

PubChem Compound

4961358

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Salidroside (HMDB0257463)

MOL for HMDB0257463 (Salidroside)

3D MOL for HMDB0257463 (Salidroside)

3D SDF for HMDB0257463 (Salidroside)

3D-SDF for HMDB0257463 (Salidroside)

PDB for HMDB0257463 (Salidroside)

3D PDB for HMDB0257463 (Salidroside)

SMILES for HMDB0257463 (Salidroside)

INCHI for HMDB0257463 (Salidroside)

Structure for HMDB0257463 (Salidroside)

3D Structure for HMDB0257463 (Salidroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra