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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:05:04 UTC

Update Date

2021-09-26 23:04:40 UTC

HMDB ID

HMDB0252234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Scandoside methyl ester

Description

Feretoside belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Based on a literature review a significant number of articles have been published on Feretoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Scandoside methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Scandoside methyl ester 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

  Mrv1533004171515072D          

 28 30  0  0  0  0            999 V2000
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0252234
     RDKit          3D
Scandoside methyl ester
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.7323    3.3162   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084    2.2611   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.4281   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    3.5803   -1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    1.3916   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    1.6271   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    0.5761   -2.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -0.3090   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.1613   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -0.7382   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.0961    0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.5308    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -1.4306    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -2.5470    2.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    0.7907    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    1.2547    1.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.7523   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    2.0375   -1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -0.1906   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.2247   -2.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.2854   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -1.5057    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -2.5827    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -3.6100    1.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.5116    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.2653    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -0.4502   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.0213   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    3.0394   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    3.6380    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    4.1859   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    2.6072   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.3123   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -1.6321   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -0.2983    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275   -0.8955    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -1.6809    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -2.2792    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    1.5394    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825    2.1929    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    0.5169   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    2.0593   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    0.2939   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -2.0690   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    0.5911    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -2.1363    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -2.9328    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -4.2855    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.2870    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.5168    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -0.5152   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.7341   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28  5  1  0
 19 10  1  0
 28 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END

  Mrv1533004171515072D          

 28 30  0  0  0  0            999 V2000
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252234

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)C=C2CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3

> <INCHI_KEY>
WSGPLSDARZNMCW-UHFFFAOYSA-N

> <FORMULA>
C17H24O11

> <MOLECULAR_WEIGHT>
404.368

> <EXACT_MASS>
404.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.428175439039634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5-hydroxy-7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-3.3675886423333328

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.172709618809602

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203966330509976

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7414609030598482

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
89.9451

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-hydroxy-7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252234
     RDKit          3D
Scandoside methyl ester
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.7323    3.3162   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084    2.2611   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.4281   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    3.5803   -1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    1.3916   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    1.6271   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    0.5761   -2.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -0.3090   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.1613   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -0.7382   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.0961    0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.5308    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -1.4306    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -2.5470    2.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    0.7907    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    1.2547    1.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.7523   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    2.0375   -1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -0.1906   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.2247   -2.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.2854   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -1.5057    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -2.5827    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -3.6100    1.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.5116    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.2653    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -0.4502   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.0213   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    3.0394   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    3.6380    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    4.1859   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    2.6072   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.3123   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -1.6321   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -0.2983    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275   -0.8955    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -1.6809    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -2.2792    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    1.5394    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825    2.1929    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    0.5169   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    2.0593   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    0.2939   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -2.0690   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    0.5911    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -2.1363    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -2.9328    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -4.2855    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.2870    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.5168    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -0.5152   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.7341   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28  5  1  0
 19 10  1  0
 28 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.455  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.788  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.121  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   26                                                  
CONECT   22   21    5   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0252234
HETATM    1  C1  UNL     1       5.732   3.316  -0.222  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.808   2.261  -0.435  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.624   2.428  -1.129  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.393   3.580  -1.573  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.672   1.392  -1.362  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.535   1.627  -2.048  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.638   0.576  -2.247  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.306  -0.309  -1.150  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.854   0.161  -0.529  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.920  -0.738  -0.591  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.283  -1.096   0.646  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.314  -0.531   1.293  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.508  -1.431   1.520  1.00  0.00           C  
HETATM   14  O6  UNL     1      -4.212  -2.547   2.264  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.689   0.791   0.716  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.818   1.255   1.393  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.929   0.752  -0.769  1.00  0.00           C  
HETATM   18  O8  UNL     1      -3.731   2.037  -1.270  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.001  -0.191  -1.481  1.00  0.00           C  
HETATM   20  O9  UNL     1      -3.771  -1.225  -2.008  1.00  0.00           O  
HETATM   21  C12 UNL     1       1.426  -0.285  -0.199  1.00  0.00           C  
HETATM   22  C13 UNL     1       1.762  -1.506   0.525  1.00  0.00           C  
HETATM   23  C14 UNL     1       0.829  -2.583   0.917  1.00  0.00           C  
HETATM   24  O10 UNL     1       1.499  -3.610   1.595  1.00  0.00           O  
HETATM   25  C15 UNL     1       3.060  -1.512   0.784  1.00  0.00           C  
HETATM   26  C16 UNL     1       3.689  -0.265   0.236  1.00  0.00           C  
HETATM   27  O11 UNL     1       4.995  -0.450  -0.128  1.00  0.00           O  
HETATM   28  C17 UNL     1       2.762  -0.021  -0.924  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.738   3.039  -0.610  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.768   3.638   0.833  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.376   4.186  -0.817  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.338   2.607  -2.426  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.101  -1.312  -1.528  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.501  -1.632  -1.136  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.946  -0.298   2.344  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.327  -0.896   2.045  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.918  -1.681   0.512  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.595  -2.279   2.990  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.874   1.539   0.937  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.982   2.193   1.137  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.001   0.517  -0.920  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.328   2.059  -2.156  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.509   0.294  -2.346  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.659  -2.069  -1.489  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.324   0.591   0.488  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.041  -2.136   1.580  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.307  -2.933   0.006  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.734  -4.285   0.890  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.582  -2.287   1.306  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.525   0.517   1.006  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.164  -0.515  -1.087  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.940  -0.734  -1.725  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   28
CONECT    6    7   32
CONECT    7    8
CONECT    8    9   21   33
CONECT    9   10
CONECT   10   11   19   34
CONECT   11   12
CONECT   12   13   15   35
CONECT   13   14   36   37
CONECT   14   38
CONECT   15   16   17   39
CONECT   16   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   43
CONECT   20   44
CONECT   21   22   28   45
CONECT   22   23   25   25
CONECT   23   24   46   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   52
END

HMDB0252234
     RDKit          3D
Scandoside methyl ester
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.7323    3.3162   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084    2.2611   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.4281   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    3.5803   -1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    1.3916   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    1.6271   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    0.5761   -2.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -0.3090   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.1613   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -0.7382   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.0961    0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.5308    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -1.4306    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -2.5470    2.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    0.7907    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    1.2547    1.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.7523   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    2.0375   -1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -0.1906   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.2247   -2.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.2854   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -1.5057    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -2.5827    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -3.6100    1.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.5116    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.2653    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -0.4502   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.0213   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    3.0394   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    3.6380    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    4.1859   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    2.6072   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.3123   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -1.6321   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -0.2983    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275   -0.8955    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -1.6809    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -2.2792    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    1.5394    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825    2.1929    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    0.5169   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    2.0593   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    0.2939   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -2.0690   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    0.5911    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -2.1363    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -2.9328    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -4.2855    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.2870    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.5168    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -0.5152   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.7341   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28  5  1  0
 19 10  1  0
 28 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl 5-hydroxy-7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₁₇H₂₄O₁₁

Average Molecular Weight

404.368

Monoisotopic Molecular Weight

404.131861593

IUPAC Name

methyl 5-hydroxy-7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

methyl 5-hydroxy-7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)C=C2CO

InChI Identifier

InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3

InChI Key

WSGPLSDARZNMCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	-1.8	ALOGPS
logP	-3.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.95 m³·mol⁻¹	ChemAxon
Polarizability	38.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.767	30932474
DeepCCS	[M-H]-	183.409	30932474
DeepCCS	[M-2H]-	217.501	30932474
DeepCCS	[M+Na]+	192.773	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	190.3	32859911
AllCCS	[M+HCOO]-	190.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Scandoside methyl ester	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)C=C2CO	3912.8	Standard polar	33892256
Scandoside methyl ester	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)C=C2CO	3258.4	Standard non polar	33892256
Scandoside methyl ester	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)C=C2CO	3387.0	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 - Scandoside methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-6519000000-a2ebfeaad0fe012c7054	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scandoside methyl ester GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	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 - Scandoside methyl ester 10V, Positive-QTOF	splash10-0a4i-0092500000-058d4d2ad2a69443e370	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scandoside methyl ester 20V, Positive-QTOF	splash10-056r-0291000000-858915811bcecb3aa40b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scandoside methyl ester 40V, Positive-QTOF	splash10-0a4j-4392000000-6377be36a8cb96a9b303	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scandoside methyl ester 10V, Negative-QTOF	splash10-0udi-0030900000-cec90495e71b3dc185c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scandoside methyl ester 20V, Negative-QTOF	splash10-066r-2965200000-db774a386b3a72583b69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scandoside methyl ester 40V, Negative-QTOF	splash10-0a4l-9243100000-e8ac17788b49965954a2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Not Available

KNApSAcK ID

C00003097

Chemspider ID

2755352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3515876

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 Scandoside methyl ester (HMDB0252234)

MOL for HMDB0252234 (Scandoside methyl ester)

3D MOL for HMDB0252234 (Scandoside methyl ester)

3D SDF for HMDB0252234 (Scandoside methyl ester)

3D-SDF for HMDB0252234 (Scandoside methyl ester)

PDB for HMDB0252234 (Scandoside methyl ester)

3D PDB for HMDB0252234 (Scandoside methyl ester)

SMILES for HMDB0252234 (Scandoside methyl ester)

INCHI for HMDB0252234 (Scandoside methyl ester)

Structure for HMDB0252234 (Scandoside methyl ester)

3D Structure for HMDB0252234 (Scandoside methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra