Hmdb loader

Showing metabocard for Vellein (HMDB0303360)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:18:47 UTC
Update Date2021-09-24 01:18:47 UTC
HMDB IDHMDB0303360
Secondary Accession NumbersNone
Metabolite Identification
Common NameVellein
DescriptionVellein 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303360 (Vellein)


  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
Download

3D MOL for HMDB0303360 (Vellein)

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
Download

3D SDF for HMDB0303360 (Vellein)


  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

$$$$
Download

3D-SDF for HMDB0303360 (Vellein)

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
Download

PDB for HMDB0303360 (Vellein)

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
Download

3D PDB for HMDB0303360 (Vellein)

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
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SMILES for HMDB0303360 (Vellein)

CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0303360 (Vellein)

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
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H24O8
Average Molecular Weight392.3998
Monoisotopic Molecular Weight392.147117744
IUPAC Name8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
Traditional Name8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
CAS Registry NumberNot 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 KeyQPAYBYCPZSAASE-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassCoumarin glycosides
Direct ParentCoumarin 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.61ALOGPS
logP0.94ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.92 m³·mol⁻¹ChemAxon
Polarizability39.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+193.42332859911
AllCCS[M+H-H2O]+190.68532859911
AllCCS[M+Na]+196.67132859911
AllCCS[M+NH4]+195.94832859911
AllCCS[M-H]-193.27432859911
AllCCS[M+Na-2H]-193.55532859911
AllCCS[M+HCOO]-194.01232859911
DeepCCS[M+H]+186.86430932474
DeepCCS[M-H]-184.50630932474
DeepCCS[M-2H]-218.53930932474
DeepCCS[M+Na]+193.76730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 10V, Positive-QTOFsplash10-001l-0198000000-36565e736febdd29ec222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 20V, Positive-QTOFsplash10-01q9-1391000000-8a556187a02b66088fc02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 40V, Positive-QTOFsplash10-047i-5970000000-1b7739a4403f5e41b3792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 10V, Negative-QTOFsplash10-002f-1259000000-545374673a4af169a96c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 20V, Negative-QTOFsplash10-004i-1493000000-e576880a8ebdb4bb88852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 40V, Negative-QTOFsplash10-002r-4960000000-5a1af1f73c06ac13cd2f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 10V, Positive-QTOFsplash10-004u-0419000000-0f2026e71dfb44c1b8972021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 20V, Positive-QTOFsplash10-004i-2918000000-aa4205b662d4c187c2d52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 40V, Positive-QTOFsplash10-07mu-4942000000-a7d0c3c5fcc613391fa92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 10V, Negative-QTOFsplash10-0006-0109000000-7ff0ee91eb30af88c21f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 20V, Negative-QTOFsplash10-004l-3159000000-1d9e2c75ecad8c85eda12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vellein 40V, Negative-QTOFsplash10-0c2d-6932000000-73f1103f0298481a64b02021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011901
KNApSAcK IDNot Available
Chemspider ID19808639
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12444709
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available