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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:23:22 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039037

Secondary Accession Numbers

HMDB39037

Metabolite Identification

Common Name

Smyrindioloside

Description

Smyrindioloside belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Smyrindioloside has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make smyrindioloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Smyrindioloside.

Structure

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


  Mrv0541 05061310482D          

 30 33  0  0  0  0            999 V2000
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    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
    3.4990    1.1104    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
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    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
    2.0701    1.9354    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
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    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
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    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
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 27 13  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0039037
     RDKit          3D
Smyrindioloside
 54 57  0  0  0  0  0  0  0  0999 V2000
    0.5421   -0.0320   -1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.0311   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -2.2777   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -0.6078   -0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.2471   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    1.0774   -0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    1.4412    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    2.7528    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    3.1947    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    0.4488    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.6462    0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -0.9759    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.7994    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -1.1692   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -0.9536   -1.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -1.4548    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -0.4087    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.0410    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    1.2065    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    1.4637    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.5858    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    2.8163    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    3.8993    1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517    1.9328    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    0.7621   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    0.5196    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -0.6361   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -0.8873    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.0397    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -3.1269    0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.1765   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -0.3160   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    0.9984   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -2.5785   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -2.1665   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -3.1622   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -0.3423   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    1.7557    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    3.5295   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    2.6445   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044    2.7420    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    0.6142    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525    0.0301    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -1.3068    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -2.1481    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -2.2061   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -0.3931   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -2.2367    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    1.9383    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    2.1491    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.0242   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -1.3649   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -2.3214   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -2.8473    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 14  5  1  0
 29 16  1  0
 28 18  1  0
 26 20  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  0
M  END


  Mrv0541 05061310482D          

 30 33  0  0  0  0            999 V2000
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    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
    3.4990    1.1104    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
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    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
    2.0701    1.9354    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
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    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
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    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
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 27 13  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039037

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1OC2=C(C=C3C=CC(=O)OC3=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-20(2,30-19-17(26)16(25)15(24)12(7-21)29-19)18-14(23)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3

> <INCHI_KEY>
KLPNFWKZLQAVTH-UHFFFAOYSA-N

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.993784576660694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.9574381856666669

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.89251536474131

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.155821713724029

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836828110228

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
99.9617

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039037
     RDKit          3D
Smyrindioloside
 54 57  0  0  0  0  0  0  0  0999 V2000
    0.5421   -0.0320   -1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.0311   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -2.2777   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -0.6078   -0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.2471   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    1.0774   -0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    1.4412    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    2.7528    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    3.1947    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    0.4488    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.6462    0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -0.9759    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.7994    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -1.1692   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -0.9536   -1.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -1.4548    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -0.4087    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.0410    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    1.2065    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    1.4637    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.5858    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    2.8163    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    3.8993    1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517    1.9328    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    0.7621   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    0.5196    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -0.6361   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -0.8873    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.0397    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -3.1269    0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.1765   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -0.3160   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    0.9984   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -2.5785   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -2.1665   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -3.1622   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -0.3423   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    1.7557    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    3.5295   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    2.6445   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044    2.7420    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    0.6142    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525    0.0301    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -1.3068    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -2.1481    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -2.2061   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -0.3931   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -2.2367    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    1.9383    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    2.1491    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.0242   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -1.3649   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -2.3214   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -2.8473    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 14  5  1  0
 29 16  1  0
 28 18  1  0
 26 20  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  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      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   4.383   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       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.873   0.175   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       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.563  -1.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.253   0.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.643  -1.158   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.744   0.132   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.333  -2.492   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.253  -2.492   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.713   0.175   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.563   1.509   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.253   2.843   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    8                                                       
CONECT    4    3   13                                                       
CONECT    5    8    9                                                       
CONECT    6   10   11                                                       
CONECT    7   12   21                                                       
CONECT    8    3    5   10                                                  
CONECT    9    5   11   14                                                  
CONECT   10    6    8   27                                                  
CONECT   11    6    9   28                                                  
CONECT   12    7   15   29                                                  
CONECT   13    4   22   27                                                  
CONECT   14    9   18   23                                                  
CONECT   15   12   16   24                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   19   26                                                  
CONECT   18   14   20   28                                                  
CONECT   19   17   29   30                                                  
CONECT   20    1    2   18   30                                             
CONECT   21    7                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   10   13                                                       
CONECT   28   11   18                                                       
CONECT   29   12   19                                                       
CONECT   30   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0039037
HETATM    1  C1  UNL     1       0.542  -0.032  -1.590  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.121  -1.031  -0.684  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.398  -2.278  -1.498  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.276  -0.608  -0.111  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.312  -0.247  -0.923  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.589   1.077  -0.707  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.278   1.441   0.375  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.018   2.753   0.062  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.756   3.195   1.135  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.170   0.449   1.026  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.472   0.646   0.524  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.812  -0.976   0.823  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.919  -1.799   1.083  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.470  -1.169  -0.637  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.557  -0.954  -1.456  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.796  -1.455   0.453  1.00  0.00           C  
HETATM   17  O7  UNL     1       1.061  -0.409   1.333  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.372   0.041   1.061  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.012   1.206   1.456  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.312   1.464   1.082  1.00  0.00           C  
HETATM   21  O8  UNL     1       4.901   2.586   1.474  1.00  0.00           O  
HETATM   22  C14 UNL     1       6.135   2.816   1.111  1.00  0.00           C  
HETATM   23  O9  UNL     1       6.717   3.899   1.483  1.00  0.00           O  
HETATM   24  C15 UNL     1       6.852   1.933   0.332  1.00  0.00           C  
HETATM   25  C16 UNL     1       6.262   0.762  -0.087  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.945   0.520   0.302  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.317  -0.636  -0.092  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.023  -0.887   0.283  1.00  0.00           C  
HETATM   29  C20 UNL     1       2.082  -2.040   0.013  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.493  -3.127   0.789  1.00  0.00           O  
HETATM   31  H1  UNL     1       0.125  -0.176  -2.614  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.618  -0.316  -1.669  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.508   0.998  -1.235  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.489  -2.579  -2.123  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.228  -2.167  -2.216  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.571  -3.162  -0.817  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.097  -0.342  -2.021  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.533   1.756   1.170  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.253   3.529  -0.173  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.636   2.645  -0.849  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.504   2.742   1.962  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.268   0.614   2.139  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.053   0.030   1.008  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.935  -1.307   1.410  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.332  -2.148   0.271  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.130  -2.206  -0.761  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.330  -0.393  -2.238  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.226  -2.237   1.020  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.480   1.938   2.077  1.00  0.00           H  
HETATM   50  H20 UNL     1       7.885   2.149   0.040  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.751   0.024  -0.694  1.00  0.00           H  
HETATM   52  H22 UNL     1       4.831  -1.365  -0.704  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.181  -2.321  -1.029  1.00  0.00           H  
HETATM   54  H24 UNL     1       3.107  -2.847   1.493  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   16
CONECT    3   34   35   36
CONECT    4    5
CONECT    5    6   14   37
CONECT    6    7
CONECT    7    8   10   38
CONECT    8    9   39   40
CONECT    9   41
CONECT   10   11   12   42
CONECT   11   43
CONECT   12   13   14   44
CONECT   13   45
CONECT   14   15   46
CONECT   15   47
CONECT   16   17   29   48
CONECT   17   18
CONECT   18   19   19   28
CONECT   19   20   49
CONECT   20   21   26   26
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   50
CONECT   25   26   51
CONECT   26   27
CONECT   27   28   28   52
CONECT   28   29
CONECT   29   30   53
CONECT   30   54
END

HMDB0039037
     RDKit          3D
Smyrindioloside
 54 57  0  0  0  0  0  0  0  0999 V2000
    0.5421   -0.0320   -1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.0311   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -2.2777   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -0.6078   -0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.2471   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    1.0774   -0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    1.4412    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    2.7528    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    3.1947    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    0.4488    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.6462    0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -0.9759    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -1.7994    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -1.1692   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -0.9536   -1.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -1.4548    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -0.4087    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.0410    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    1.2065    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    1.4637    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.5858    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    2.8163    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    3.8993    1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517    1.9328    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    0.7621   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    0.5196    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -0.6361   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -0.8873    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.0397    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -3.1269    0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.1765   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -0.3160   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    0.9984   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -2.5785   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -2.1665   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -3.1622   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -0.3423   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    1.7557    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    3.5295   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    2.6445   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044    2.7420    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    0.6142    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525    0.0301    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -1.3068    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -2.1481    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -2.2061   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -0.3931   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -2.2367    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    1.9383    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    2.1491    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.0242   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -1.3649   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -2.3214   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -2.8473    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 14  5  1  0
 29 16  1  0
 28 18  1  0
 26 20  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₁₀

Average Molecular Weight

424.3986

Monoisotopic Molecular Weight

424.136946988

IUPAC Name

3-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one

Traditional Name

3-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one

CAS Registry Number

87592-77-6

SMILES

CC(C)(OC1OC(CO)C(O)C(O)C1O)C1OC2=C(C=C3C=CC(=O)OC3=C2)C1O

InChI Identifier

InChI=1S/C20H24O10/c1-20(2,30-19-17(26)16(25)15(24)12(7-21)29-19)18-14(23)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3

InChI Key

KLPNFWKZLQAVTH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039037)
Cytoplasm (HMDB: HMDB0039037)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039037)

Source

Exogenous

Exogenous (HMDB: HMDB0039037)

Food

Food (HMDB: HMDB0039037)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0039037)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039037)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	267 - 269 °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	3.89 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-0.96	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.96 m³·mol⁻¹	ChemAxon
Polarizability	41.99 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	198.367	31661259
DarkChem	[M-H]-	193.158	31661259
DeepCCS	[M+H]+	197.451	30932474
DeepCCS	[M-H]-	195.093	30932474
DeepCCS	[M-2H]-	228.771	30932474
DeepCCS	[M+Na]+	203.999	30932474
AllCCS	[M+H]+	199.1	32859911
AllCCS	[M+H-H2O]+	196.7	32859911
AllCCS	[M+NH4]+	201.3	32859911
AllCCS	[M+Na]+	202.0	32859911
AllCCS	[M-H]-	196.9	32859911
AllCCS	[M+Na-2H]-	197.4	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.7 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7537 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.55 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	131.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1578.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	318.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	372.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	217.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	665.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	264.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1194.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	310.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	92.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Smyrindioloside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1OC2=C(C=C3C=CC(=O)OC3=C2)C1O	3918.5	Standard polar	33892256
Smyrindioloside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1OC2=C(C=C3C=CC(=O)OC3=C2)C1O	3387.3	Standard non polar	33892256
Smyrindioloside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1OC2=C(C=C3C=CC(=O)OC3=C2)C1O	3827.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Smyrindioloside,1TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3714.4	Semi standard non polar	33892256
Smyrindioloside,1TMS,isomer #2	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3707.3	Semi standard non polar	33892256
Smyrindioloside,1TMS,isomer #3	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3717.4	Semi standard non polar	33892256
Smyrindioloside,1TMS,isomer #4	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3687.2	Semi standard non polar	33892256
Smyrindioloside,1TMS,isomer #5	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3730.8	Semi standard non polar	33892256
Smyrindioloside,2TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3609.5	Semi standard non polar	33892256
Smyrindioloside,2TMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3602.1	Semi standard non polar	33892256
Smyrindioloside,2TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3638.7	Semi standard non polar	33892256
Smyrindioloside,2TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3581.9	Semi standard non polar	33892256
Smyrindioloside,2TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3611.1	Semi standard non polar	33892256
Smyrindioloside,2TMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3616.9	Semi standard non polar	33892256
Smyrindioloside,2TMS,isomer #6	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3608.0	Semi standard non polar	33892256
Smyrindioloside,2TMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3618.4	Semi standard non polar	33892256
Smyrindioloside,2TMS,isomer #8	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3629.3	Semi standard non polar	33892256
Smyrindioloside,2TMS,isomer #9	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3633.8	Semi standard non polar	33892256
Smyrindioloside,3TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3548.4	Semi standard non polar	33892256
Smyrindioloside,3TMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3574.2	Semi standard non polar	33892256
Smyrindioloside,3TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3509.3	Semi standard non polar	33892256
Smyrindioloside,3TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3527.4	Semi standard non polar	33892256
Smyrindioloside,3TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3541.2	Semi standard non polar	33892256
Smyrindioloside,3TMS,isomer #5	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3553.4	Semi standard non polar	33892256
Smyrindioloside,3TMS,isomer #6	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3506.4	Semi standard non polar	33892256
Smyrindioloside,3TMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3569.5	Semi standard non polar	33892256
Smyrindioloside,3TMS,isomer #8	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3559.0	Semi standard non polar	33892256
Smyrindioloside,3TMS,isomer #9	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3553.0	Semi standard non polar	33892256
Smyrindioloside,4TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3471.1	Semi standard non polar	33892256
Smyrindioloside,4TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3467.7	Semi standard non polar	33892256
Smyrindioloside,4TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3451.3	Semi standard non polar	33892256
Smyrindioloside,4TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3468.5	Semi standard non polar	33892256
Smyrindioloside,4TMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3504.0	Semi standard non polar	33892256
Smyrindioloside,5TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C	3413.9	Semi standard non polar	33892256
Smyrindioloside,1TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3948.1	Semi standard non polar	33892256
Smyrindioloside,1TBDMS,isomer #2	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3950.1	Semi standard non polar	33892256
Smyrindioloside,1TBDMS,isomer #3	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3958.1	Semi standard non polar	33892256
Smyrindioloside,1TBDMS,isomer #4	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	3933.1	Semi standard non polar	33892256
Smyrindioloside,1TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	3983.6	Semi standard non polar	33892256
Smyrindioloside,2TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4088.4	Semi standard non polar	33892256
Smyrindioloside,2TBDMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4096.3	Semi standard non polar	33892256
Smyrindioloside,2TBDMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4113.7	Semi standard non polar	33892256
Smyrindioloside,2TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4064.7	Semi standard non polar	33892256
Smyrindioloside,2TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4090.1	Semi standard non polar	33892256
Smyrindioloside,2TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4107.0	Semi standard non polar	33892256
Smyrindioloside,2TBDMS,isomer #6	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4103.7	Semi standard non polar	33892256
Smyrindioloside,2TBDMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4108.2	Semi standard non polar	33892256
Smyrindioloside,2TBDMS,isomer #8	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4126.3	Semi standard non polar	33892256
Smyrindioloside,2TBDMS,isomer #9	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4121.9	Semi standard non polar	33892256
Smyrindioloside,3TBDMS,isomer #1	CC(C)(OC1OC(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)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4206.6	Semi standard non polar	33892256
Smyrindioloside,3TBDMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4222.4	Semi standard non polar	33892256
Smyrindioloside,3TBDMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4179.6	Semi standard non polar	33892256
Smyrindioloside,3TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4183.7	Semi standard non polar	33892256
Smyrindioloside,3TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4193.8	Semi standard non polar	33892256
Smyrindioloside,3TBDMS,isomer #5	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4211.2	Semi standard non polar	33892256
Smyrindioloside,3TBDMS,isomer #6	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4159.9	Semi standard non polar	33892256
Smyrindioloside,3TBDMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4211.9	Semi standard non polar	33892256
Smyrindioloside,3TBDMS,isomer #8	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4204.4	Semi standard non polar	33892256
Smyrindioloside,3TBDMS,isomer #9	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4205.5	Semi standard non polar	33892256
Smyrindioloside,4TBDMS,isomer #1	CC(C)(OC1OC(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)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O	4305.8	Semi standard non polar	33892256
Smyrindioloside,4TBDMS,isomer #2	CC(C)(OC1OC(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)C1O)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4309.6	Semi standard non polar	33892256
Smyrindioloside,4TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4282.7	Semi standard non polar	33892256
Smyrindioloside,4TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4307.6	Semi standard non polar	33892256
Smyrindioloside,4TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1OC2=CC3=C(C=CC(=O)O3)C=C2C1O[Si](C)(C)C(C)(C)C	4322.3	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 - Smyrindioloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-8829400000-2e38f1919cd4fdf6766a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smyrindioloside GC-MS (3 TMS) - 70eV, Positive	splash10-004i-2263439000-1164fea4d1f559030c41	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Smyrindioloside 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 - Smyrindioloside 10V, Positive-QTOF	splash10-03fs-0390400000-454e89d80a4ba30b62cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 20V, Positive-QTOF	splash10-03dj-3290000000-bbe095a08122a2b14e05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 40V, Positive-QTOF	splash10-052s-2910000000-74cf052e3c4f96b17d16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 10V, Negative-QTOF	splash10-024i-3491600000-d717ba16e5dfb7bd4e2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 20V, Negative-QTOF	splash10-03di-1490100000-a0f7aa044ec7940f0507	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 40V, Negative-QTOF	splash10-0o6v-5490000000-dbb3e6508259028729d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 10V, Positive-QTOF	splash10-004i-0430900000-0628e1551b298f3e003f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 20V, Positive-QTOF	splash10-002b-1290100000-d7792ca171eee92b185c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 40V, Positive-QTOF	splash10-08mj-9361000000-56a9ee357a601ff75d94	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 10V, Negative-QTOF	splash10-00di-0010900000-801fa3b8b662323dec5f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 20V, Negative-QTOF	splash10-0r6r-3933200000-e61bc5956dfb1204aae4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smyrindioloside 40V, Negative-QTOF	splash10-08fu-9641100000-d59d20d9e0de054062d6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB018534

KNApSAcK ID

C00058244

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

73834427

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 Smyrindioloside (HMDB0039037)

MOL for HMDB0039037 (Smyrindioloside)

3D MOL for HMDB0039037 (Smyrindioloside)

3D SDF for HMDB0039037 (Smyrindioloside)

3D-SDF for HMDB0039037 (Smyrindioloside)

PDB for HMDB0039037 (Smyrindioloside)

3D PDB for HMDB0039037 (Smyrindioloside)

SMILES for HMDB0039037 (Smyrindioloside)

INCHI for HMDB0039037 (Smyrindioloside)

Structure for HMDB0039037 (Smyrindioloside)

3D Structure for HMDB0039037 (Smyrindioloside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra