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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:25:44 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035441

Secondary Accession Numbers

HMDB35441

Metabolite Identification

Common Name

Oenanthoside A

Description

Oenanthoside A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Oenanthoside A has been detected, but not quantified in, herbs and spices. This could make oenanthoside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Oenanthoside A.

Structure

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

HMDB0035441
     RDKit          3D
Oenanthoside A
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.4484    2.9330    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    1.6178    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.8158   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    0.0706   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.2061    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.9148    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -1.3413    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -0.0733   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.5245   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    0.0770   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.0119   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -0.3382   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -1.6265   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.7026   -1.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    0.8083   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    0.3213   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    1.6775    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260    2.0726    1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.9567    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.9062    1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    0.5933   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -2.3191    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -3.5754    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -3.2032    1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    3.4821    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    3.4949   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    1.1287    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    1.4178   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    0.0367   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948   -1.6727    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -0.9439    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.5205   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -1.5753    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -1.8272   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -2.8105   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.4633   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    0.6322    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    2.6072   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    3.0337    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.3703    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    2.2293    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.5863   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -4.3179    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -3.9002   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
 21  4  1  0
 24  6  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
M  END


  Mrv0541 05061308272D          

 24 26  0  0  0  0            999 V2000
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 22  7  1  0  0  0  0
 22 15  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035441

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(CC=C)=CC3=C2OCO3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O8/c1-2-3-8-4-9-15(22-7-21-9)10(5-8)23-16-14(20)13(19)12(18)11(6-17)24-16/h2,4-5,11-14,16-20H,1,3,6-7H2

> <INCHI_KEY>
WSBIGXWOOLUSSX-UHFFFAOYSA-N

> <FORMULA>
C16H20O8

> <MOLECULAR_WEIGHT>
340.3252

> <EXACT_MASS>
340.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.21043534894178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[6-(prop-2-en-1-yl)-2H-1,3-benzodioxol-4-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
0.12341660166666658

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196042954753732

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200012839976322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354949256

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
80.23750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[6-(prop-2-en-1-yl)-2H-1,3-benzodioxol-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035441
     RDKit          3D
Oenanthoside A
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.4484    2.9330    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    1.6178    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.8158   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    0.0706   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.2061    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.9148    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -1.3413    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -0.0733   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.5245   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    0.0770   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.0119   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -0.3382   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -1.6265   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.7026   -1.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    0.8083   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    0.3213   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    1.6775    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260    2.0726    1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.9567    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.9062    1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    0.5933   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -2.3191    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -3.5754    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -3.2032    1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    3.4821    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    3.4949   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    1.1287    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    1.4178   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    0.0367   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948   -1.6727    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -0.9439    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.5205   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -1.5753    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -1.8272   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -2.8105   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.4633   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    0.6322    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    2.6072   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    3.0337    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.3703    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    2.2293    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.5863   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -4.3179    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -3.9002   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
 21  4  1  0
 24  6  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.804   5.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.471   6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.471   8.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.137   9.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.138   6.693   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.804   9.003   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.137  10.543   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.530   9.003   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.137   5.923   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    8    9                                                       
CONECT    5    8   10                                                       
CONECT    6   11   17                                                       
CONECT    7   21   22                                                       
CONECT    8    3    4    5                                                  
CONECT    9    4   15   21                                                  
CONECT   10    5   15   23                                                  
CONECT   11    6   12   24                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   16   20                                                  
CONECT   15    9   10   22                                                  
CONECT   16   14   23   24                                                  
CONECT   17    6                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21    7    9                                                       
CONECT   22    7   15                                                       
CONECT   23   10   16                                                       
CONECT   24   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0035441
HETATM    1  C1  UNL     1       5.448   2.933   0.686  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.314   1.618   0.760  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.861   0.816  -0.396  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.615   0.071  -0.132  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.648  -1.206   0.384  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.474  -1.915   0.636  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.241  -1.341   0.368  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.178  -0.073  -0.146  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.017   0.525  -0.423  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.313   0.077  -0.281  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.912   0.012  -1.541  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.242  -0.338  -1.482  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.493  -1.626  -0.731  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.845  -2.703  -1.305  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.024   0.808  -0.941  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.196   0.321  -0.364  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.231   1.677   0.002  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.126   2.073   1.020  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.104   0.957   0.664  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.233   1.906   1.194  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.379   0.593  -0.380  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.291  -2.319   0.734  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.970  -3.575   0.686  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.269  -3.203   1.150  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.781   3.482   1.551  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.236   3.495  -0.220  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.544   1.129   1.696  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.800   1.418  -1.326  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.650   0.037  -0.612  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.595  -1.673   0.601  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.332  -0.944   0.131  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.577  -0.521  -2.531  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.262  -1.575   0.332  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.594  -1.827  -0.824  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.087  -2.811  -2.241  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.344   1.463  -1.783  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.354   0.632   0.540  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.859   2.607  -0.467  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.060   3.034   1.203  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.489   0.370   1.518  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.492   2.229   2.077  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.298   1.586  -0.783  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.495  -4.318   1.333  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.100  -3.900  -0.360  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4   28   29
CONECT    4    5    5   21
CONECT    5    6   30
CONECT    6    7    7   24
CONECT    7    8   22
CONECT    8    9   21   21
CONECT    9   10
CONECT   10   11   19   31
CONECT   11   12
CONECT   12   13   15   32
CONECT   13   14   33   34
CONECT   14   35
CONECT   15   16   17   36
CONECT   16   37
CONECT   17   18   19   38
CONECT   18   39
CONECT   19   20   40
CONECT   20   41
CONECT   21   42
CONECT   22   23
CONECT   23   24   43   44
END

HMDB0035441
     RDKit          3D
Oenanthoside A
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.4484    2.9330    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    1.6178    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.8158   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    0.0706   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -1.2061    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.9148    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -1.3413    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -0.0733   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.5245   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    0.0770   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.0119   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -0.3382   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -1.6265   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.7026   -1.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    0.8083   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    0.3213   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    1.6775    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260    2.0726    1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.9567    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.9062    1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    0.5933   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -2.3191    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -3.5754    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -3.2032    1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    3.4821    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    3.4949   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    1.1287    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    1.4178   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    0.0367   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948   -1.6727    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -0.9439    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.5205   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -1.5753    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -1.8272   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -2.8105   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.4633   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    0.6322    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    2.6072   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    3.0337    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.3703    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    2.2293    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.5863   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -4.3179    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -3.9002   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
 21  4  1  0
 24  6  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀O₈

Average Molecular Weight

340.3252

Monoisotopic Molecular Weight

340.115817616

IUPAC Name

2-(hydroxymethyl)-6-{[6-(prop-2-en-1-yl)-2H-1,3-benzodioxol-4-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{[6-(prop-2-en-1-yl)-2H-1,3-benzodioxol-4-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(CC=C)=CC3=C2OCO3)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H20O8/c1-2-3-8-4-9-15(22-7-21-9)10(5-8)23-16-14(20)13(19)12(18)11(6-17)24-16/h2,4-5,11-14,16-20H,1,3,6-7H2

InChI Key

WSBIGXWOOLUSSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Benzodioxole
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035441)
Cytoplasm (HMDB: HMDB0035441)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035441)

Source

Exogenous

Food

Food (HMDB: HMDB0035441)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035441)

Not Available

Nutrient (HMDB: HMDB0035441)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	155 - 156 °C	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	9.45 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	0.12	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.24 m³·mol⁻¹	ChemAxon
Polarizability	33.21 Å³	ChemAxon
Number of Rings	3	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]+	176.969	31661259
DarkChem	[M-H]-	176.336	31661259
DeepCCS	[M+H]+	171.142	30932474
DeepCCS	[M-H]-	168.784	30932474
DeepCCS	[M-2H]-	202.393	30932474
DeepCCS	[M+Na]+	177.62	30932474
AllCCS	[M+H]+	180.6	32859911
AllCCS	[M+H-H2O]+	177.5	32859911
AllCCS	[M+NH4]+	183.4	32859911
AllCCS	[M+Na]+	184.2	32859911
AllCCS	[M-H]-	177.1	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	177.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oenanthoside A	OCC1OC(OC2=CC(CC=C)=CC3=C2OCO3)C(O)C(O)C1O	2907.3	Standard polar	33892256
Oenanthoside A	OCC1OC(OC2=CC(CC=C)=CC3=C2OCO3)C(O)C(O)C1O	2825.0	Standard non polar	33892256
Oenanthoside A	OCC1OC(OC2=CC(CC=C)=CC3=C2OCO3)C(O)C(O)C1O	2973.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oenanthoside A,1TMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	2804.9	Semi standard non polar	33892256
Oenanthoside A,1TMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	2794.2	Semi standard non polar	33892256
Oenanthoside A,1TMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	2799.9	Semi standard non polar	33892256
Oenanthoside A,1TMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	2797.4	Semi standard non polar	33892256
Oenanthoside A,2TMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	2805.2	Semi standard non polar	33892256
Oenanthoside A,2TMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2816.1	Semi standard non polar	33892256
Oenanthoside A,2TMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	2796.1	Semi standard non polar	33892256
Oenanthoside A,2TMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2802.4	Semi standard non polar	33892256
Oenanthoside A,2TMS,isomer #5	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2807.5	Semi standard non polar	33892256
Oenanthoside A,2TMS,isomer #6	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2796.7	Semi standard non polar	33892256
Oenanthoside A,3TMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2800.6	Semi standard non polar	33892256
Oenanthoside A,3TMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2816.4	Semi standard non polar	33892256
Oenanthoside A,3TMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2800.3	Semi standard non polar	33892256
Oenanthoside A,3TMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2795.0	Semi standard non polar	33892256
Oenanthoside A,4TMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2807.6	Semi standard non polar	33892256
Oenanthoside A,1TBDMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3014.9	Semi standard non polar	33892256
Oenanthoside A,1TBDMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3020.1	Semi standard non polar	33892256
Oenanthoside A,1TBDMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3022.0	Semi standard non polar	33892256
Oenanthoside A,1TBDMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3021.6	Semi standard non polar	33892256
Oenanthoside A,2TBDMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3208.2	Semi standard non polar	33892256
Oenanthoside A,2TBDMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3216.2	Semi standard non polar	33892256
Oenanthoside A,2TBDMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3199.7	Semi standard non polar	33892256
Oenanthoside A,2TBDMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3218.5	Semi standard non polar	33892256
Oenanthoside A,2TBDMS,isomer #5	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3218.9	Semi standard non polar	33892256
Oenanthoside A,2TBDMS,isomer #6	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3208.4	Semi standard non polar	33892256
Oenanthoside A,3TBDMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3418.5	Semi standard non polar	33892256
Oenanthoside A,3TBDMS,isomer #2	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3444.5	Semi standard non polar	33892256
Oenanthoside A,3TBDMS,isomer #3	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3415.0	Semi standard non polar	33892256
Oenanthoside A,3TBDMS,isomer #4	C=CCC1=CC2=C(OCO2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3397.6	Semi standard non polar	33892256
Oenanthoside A,4TBDMS,isomer #1	C=CCC1=CC2=C(OCO2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3639.6	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 - Oenanthoside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-5924000000-d4995a976bbc6b29f656	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oenanthoside A GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2311139000-4ce85bdb208169402d41	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oenanthoside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oenanthoside A 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 - Oenanthoside A 10V, Positive-QTOF	splash10-004l-0905000000-c202c2c00563baab3c90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 20V, Positive-QTOF	splash10-004i-0900000000-ac77e3617c2ea0542a86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 40V, Positive-QTOF	splash10-01si-2900000000-07c61caa7a78dd8ce5df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 10V, Negative-QTOF	splash10-002r-2908000000-57570d43be7fe4b2fe9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 20V, Negative-QTOF	splash10-004i-1901000000-00395f40b01874b23953	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 40V, Negative-QTOF	splash10-0a6r-3900000000-fa11bf6e8dc929ac9a47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 10V, Negative-QTOF	splash10-000i-0209000000-f850f527c7b7815862bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 20V, Negative-QTOF	splash10-004i-3914000000-29c315d94dd4145294b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 40V, Negative-QTOF	splash10-03fr-5910000000-b727072e0750e9169dd7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 10V, Positive-QTOF	splash10-004l-0906000000-7734e764142f094e5555	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 20V, Positive-QTOF	splash10-00c3-0595000000-8764b946d4a8d64a2b05	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oenanthoside A 40V, Positive-QTOF	splash10-056r-9730000000-15605fcd9ceddd7a35ea	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB014124

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

131751755

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Oenanthoside A (HMDB0035441)

MOL for HMDB0035441 (Oenanthoside A)

3D MOL for HMDB0035441 (Oenanthoside A)

3D SDF for HMDB0035441 (Oenanthoside A)

3D-SDF for HMDB0035441 (Oenanthoside A)

PDB for HMDB0035441 (Oenanthoside A)

3D PDB for HMDB0035441 (Oenanthoside A)

SMILES for HMDB0035441 (Oenanthoside A)

INCHI for HMDB0035441 (Oenanthoside A)

Structure for HMDB0035441 (Oenanthoside A)

3D Structure for HMDB0035441 (Oenanthoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra