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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:18:47 UTC

Update Date

2021-09-24 01:18:47 UTC

HMDB ID

HMDB0303360

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vellein

Description

Vellein is a member of the class of compounds known as coumarin glycosides. Coumarin glycosides are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Vellein is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vellein can be found in wild celery, which makes vellein a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241208332D          

 28 30  0  0  0  0            999 V2000
   -1.0014   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0303360
     RDKit          3D
Vellein
 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.1469   -1.3599    3.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -1.3721    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -2.5637    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -0.3280    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -0.2492   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    0.9611   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.0431   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.0142   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.1756   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -0.4414    0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -0.7056    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    0.5540    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    0.2354    1.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -1.5044    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.3173    0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -2.3650   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -3.2496   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -1.3843   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -2.0349   -1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    2.2071   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    3.2398   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    3.1554   -1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    4.1693   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592    4.0193   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    2.8246   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736    2.5968   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.8937   -1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    1.9977   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.5243    3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -2.3138    3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -1.2140    3.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -2.8924    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -3.4312    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.3463    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.5197    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.1497   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -0.3279   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.7192   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -1.3088    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.0840    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.2518    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    0.6200    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -0.8495   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -1.9668    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -2.8609    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -4.0862   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.0217   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -3.0230   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    2.3218   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    4.1362   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    5.0641   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716    4.7675   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28  6  1  0
 18  9  1  0
 28 22  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
M  END


  Mrv0541 02241208332D          

 28 30  0  0  0  0            999 V2000
   -1.0014   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303360

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3

> <INCHI_KEY>
QPAYBYCPZSAASE-UHFFFAOYSA-N

> <FORMULA>
C20H24O8

> <MOLECULAR_WEIGHT>
392.3998

> <EXACT_MASS>
392.147117744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.61126541262283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.9402931996666668

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196085691471929

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200126458624508

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923449043383

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
99.91669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303360
     RDKit          3D
Vellein
 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.1469   -1.3599    3.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -1.3721    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -2.5637    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -0.3280    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -0.2492   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    0.9611   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.0431   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.0142   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.1756   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -0.4414    0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -0.7056    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    0.5540    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    0.2354    1.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -1.5044    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.3173    0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -2.3650   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -3.2496   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -1.3843   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -2.0349   -1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    2.2071   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    3.2398   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    3.1554   -1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    4.1693   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592    4.0193   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    2.8246   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736    2.5968   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.8937   -1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    1.9977   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.5243    3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -2.3138    3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -1.2140    3.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -2.8924    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -3.4312    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.3463    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.5197    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.1497   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -0.3279   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.7192   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -1.3088    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.0840    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.2518    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    0.6200    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -0.8495   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -1.9668    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -2.8609    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -4.0862   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.0217   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -3.0230   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    2.3218   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    4.1362   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    5.0641   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716    4.7675   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28  6  1  0
 18  9  1  0
 28 22  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.869  -0.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.524   0.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.822  -0.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.822  -2.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.243  -2.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.589  -2.094   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.169   1.869   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.169   0.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.589  -0.449   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.936   0.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.936   1.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.589   2.617   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.589   4.188   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.562  -0.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.216   0.299   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.216   1.869   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.449  -2.916   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.692  -2.916   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.066  -2.243   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.814  -2.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.188  -1.570   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.936  -1.570   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.692  -4.188   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.066  -3.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.814  -3.515   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.188  -2.916   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.936  -2.916   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.188  -4.188   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   12                                                       
CONECT    8    3    7    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    1   14   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   18   23   25                                                  
CONECT   25   24   26   28                                                  
CONECT   26   20   25   27                                                  
CONECT   27   26                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0303360
HETATM    1  C1  UNL     1      -2.147  -1.360   3.305  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.162  -1.372   1.801  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.671  -2.564   1.084  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.631  -0.328   1.152  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.684  -0.249  -0.326  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.999   0.961  -0.860  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.626   1.043  -0.920  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.096  -0.014  -0.477  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.492  -0.176  -0.433  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.827  -0.441   0.887  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.150  -0.706   1.106  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.962   0.554   1.382  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.302   0.235   1.598  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.809  -1.504   0.020  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.777  -2.317   0.604  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.708  -2.365  -0.615  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.223  -3.250  -1.530  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.799  -1.384  -1.330  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.662  -2.035  -1.741  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.083   2.207  -1.432  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.895   3.240  -1.863  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.269   3.155  -1.802  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.097   4.169  -2.225  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.459   4.019  -2.136  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.940   2.825  -1.612  1.00  0.00           C  
HETATM   26  O7  UNL     1      -6.174   2.597  -1.492  1.00  0.00           O  
HETATM   27  O8  UNL     1      -4.093   1.894  -1.225  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.801   1.998  -1.293  1.00  0.00           C  
HETATM   29  H1  UNL     1      -1.548  -0.524   3.675  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.727  -2.314   3.686  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.195  -1.214   3.635  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.361  -2.892   0.258  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.544  -3.431   1.807  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.677  -2.346   0.654  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.999   0.520   1.753  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.135  -1.150  -0.720  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.723  -0.328  -0.677  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.992   0.719  -0.831  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.213  -1.309   2.044  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.608   1.084   2.281  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.946   1.252   0.512  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.655   0.620   2.441  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.273  -0.849  -0.751  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.686  -1.967   0.483  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.196  -2.861   0.235  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.516  -4.086  -1.089  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.340  -1.022  -2.225  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.724  -3.023  -1.735  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.985   2.322  -1.500  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.450   4.136  -2.257  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.677   5.064  -2.618  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.172   4.767  -2.447  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7    7   28
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   38
CONECT   10   11
CONECT   11   12   14   39
CONECT   12   13   40   41
CONECT   13   42
CONECT   14   15   16   43
CONECT   15   44
CONECT   16   17   18   45
CONECT   17   46
CONECT   18   19   47
CONECT   19   48
CONECT   20   21   21   49
CONECT   21   22   50
CONECT   22   23   28   28
CONECT   23   24   24   51
CONECT   24   25   52
CONECT   25   26   26   27
CONECT   27   28
END

HMDB0303360
     RDKit          3D
Vellein
 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.1469   -1.3599    3.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -1.3721    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -2.5637    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -0.3280    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -0.2492   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    0.9611   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.0431   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.0142   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.1756   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -0.4414    0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -0.7056    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    0.5540    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    0.2354    1.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -1.5044    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.3173    0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -2.3650   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -3.2496   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -1.3843   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -2.0349   -1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    2.2071   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    3.2398   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    3.1554   -1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    4.1693   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592    4.0193   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    2.8246   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736    2.5968   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.8937   -1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    1.9977   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.5243    3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -2.3138    3.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -1.2140    3.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -2.8924    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -3.4312    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.3463    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.5197    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.1497   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -0.3279   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.7192   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -1.3088    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.0840    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.2518    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    0.6200    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -0.8495   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -1.9668    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -2.8609    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -4.0862   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.0217   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -3.0230   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    2.3218   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    4.1362   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    5.0641   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716    4.7675   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28  6  1  0
 18  9  1  0
 28 22  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₈

Average Molecular Weight

392.3998

Monoisotopic Molecular Weight

392.147117744

IUPAC Name

8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

Traditional Name

8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3

InChI Key

QPAYBYCPZSAASE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Monosaccharide
Oxane
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303360)

Food

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

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	0.61	ALOGPS
logP	0.94	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.92 m³·mol⁻¹	ChemAxon
Polarizability	39.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	193.423	32859911
AllCCS	[M+H-H2O]+	190.685	32859911
AllCCS	[M+Na]+	196.671	32859911
AllCCS	[M+NH4]+	195.948	32859911
AllCCS	[M-H]-	193.274	32859911
AllCCS	[M+Na-2H]-	193.555	32859911
AllCCS	[M+HCOO]-	194.012	32859911
DeepCCS	[M+H]+	186.864	30932474
DeepCCS	[M-H]-	184.506	30932474
DeepCCS	[M-2H]-	218.539	30932474
DeepCCS	[M+Na]+	193.767	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.2559 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1759.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	120.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	311.6 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	360.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	712.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	360.8 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	1419.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	368.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	230.3 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	155.2 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 10V, Positive-QTOF	splash10-001l-0198000000-36565e736febdd29ec22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 20V, Positive-QTOF	splash10-01q9-1391000000-8a556187a02b66088fc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 40V, Positive-QTOF	splash10-047i-5970000000-1b7739a4403f5e41b379	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 10V, Negative-QTOF	splash10-002f-1259000000-545374673a4af169a96c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 20V, Negative-QTOF	splash10-004i-1493000000-e576880a8ebdb4bb8885	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 40V, Negative-QTOF	splash10-002r-4960000000-5a1af1f73c06ac13cd2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 10V, Positive-QTOF	splash10-004u-0419000000-0f2026e71dfb44c1b897	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 20V, Positive-QTOF	splash10-004i-2918000000-aa4205b662d4c187c2d5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 40V, Positive-QTOF	splash10-07mu-4942000000-a7d0c3c5fcc613391fa9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 10V, Negative-QTOF	splash10-0006-0109000000-7ff0ee91eb30af88c21f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 20V, Negative-QTOF	splash10-004l-3159000000-1d9e2c75ecad8c85eda1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vellein 40V, Negative-QTOF	splash10-0c2d-6932000000-73f1103f0298481a64b0	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB011901

KNApSAcK ID

Not Available

Chemspider ID

19808639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12444709

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

Not Available

Showing metabocard for Vellein (HMDB0303360)

MOL for HMDB0303360 (Vellein)

3D MOL for HMDB0303360 (Vellein)

3D SDF for HMDB0303360 (Vellein)

3D-SDF for HMDB0303360 (Vellein)

PDB for HMDB0303360 (Vellein)

3D PDB for HMDB0303360 (Vellein)

SMILES for HMDB0303360 (Vellein)

INCHI for HMDB0303360 (Vellein)

Structure for HMDB0303360 (Vellein)

3D Structure for HMDB0303360 (Vellein)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra