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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:23:58 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039047

Secondary Accession Numbers

HMDB39047

Metabolite Identification

Common Name

9-Hydroxy-4-methoxypsoralen 9-glucoside

Description

9-Hydroxy-4-methoxypsoralen 9-glucoside 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. 9-Hydroxy-4-methoxypsoralen 9-glucoside has been detected, but not quantified in, green vegetables and wild celeries (Apium graveolens). This could make 9-hydroxy-4-methoxypsoralen 9-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 9-Hydroxy-4-methoxypsoralen 9-glucoside.

Structure

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


  Mrv0541 05061310482D          

 28 31  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24  1  1  0  0  0  0
 24 14  1  0  0  0  0
 25  5  1  0  0  0  0
 25 15  1  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
M  END

HMDB0039047
     RDKit          3D
9-Hydroxy-4-methoxypsoralen 9-glucoside
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.5552    1.7520   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.9163   -3.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    1.4280   -2.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    2.2444   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    3.5180   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    3.7955    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    2.7329    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    1.7888   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    0.5176   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    0.0706    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -0.6178    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    0.2773    2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.2619    3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    0.8710    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.2906    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -1.1248    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.1174    4.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -2.0423    2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -3.3554    2.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -1.9294    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -2.4021    0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.2778   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -1.4828   -1.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -2.2954   -2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -3.4585   -3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -1.9321   -3.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.6564   -3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    0.1577   -2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    2.6745   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792    1.6260   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.8686   -3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    4.1335   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    4.7311    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -0.7924    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    0.9010    3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.7905    3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    1.9361    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    0.9424    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -1.4360    4.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -2.0524    4.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.9067    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -4.0297    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -2.7298    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -1.7154   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -2.5816   -4.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -0.2899   -4.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28  3  1  0
  8  4  1  0
 20 11  1  0
 28 22  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 26 45  1  0
 27 46  1  0
M  END


  Mrv0541 05061310482D          

 28 31  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24  1  1  0  0  0  0
 24 14  1  0  0  0  0
 25  5  1  0  0  0  0
 25 15  1  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039047

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=CC(=O)OC2=C(OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O10/c1-24-14-7-2-3-10(20)27-16(7)17(15-8(14)4-5-25-15)28-18-13(23)12(22)11(21)9(6-19)26-18/h2-5,9,11-13,18-19,21-23H,6H2,1H3

> <INCHI_KEY>
BPZBSASYSWKXFS-UHFFFAOYSA-N

> <FORMULA>
C18H18O10

> <MOLECULAR_WEIGHT>
394.3295

> <EXACT_MASS>
394.089996796

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.958234883211965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.7868216646666673

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195995075939187

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199885503142008

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662391406

> <JCHEM_POLAR_SURFACE_AREA>
148.04999999999998

> <JCHEM_REFRACTIVITY>
90.97819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039047
     RDKit          3D
9-Hydroxy-4-methoxypsoralen 9-glucoside
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.5552    1.7520   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.9163   -3.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    1.4280   -2.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    2.2444   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    3.5180   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    3.7955    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    2.7329    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    1.7888   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    0.5176   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    0.0706    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -0.6178    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    0.2773    2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.2619    3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    0.8710    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.2906    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -1.1248    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.1174    4.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -2.0423    2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -3.3554    2.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -1.9294    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -2.4021    0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.2778   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -1.4828   -1.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -2.2954   -2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -3.4585   -3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -1.9321   -3.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.6564   -3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    0.1577   -2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    2.6745   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792    1.6260   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.8686   -3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    4.1335   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    4.7311    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -0.7924    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    0.9010    3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.7905    3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    1.9361    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    0.9424    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -1.4360    4.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -2.0524    4.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.9067    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -4.0297    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -2.7298    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -1.7154   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -2.5816   -4.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -0.2899   -4.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28  3  1  0
  8  4  1  0
 20 11  1  0
 28 22  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 26 45  1  0
 27 46  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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.132   2.016   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2    3    7                                                       
CONECT    3    2   10                                                       
CONECT    4    5    8                                                       
CONECT    5    4   25                                                       
CONECT    6    9   19                                                       
CONECT    7    2   14   16                                                  
CONECT    8    4   14   15                                                  
CONECT    9    6   11   26                                                  
CONECT   10    3   20   27                                                  
CONECT   11    9   12   21                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   18   23                                                  
CONECT   14    7    8   24                                                  
CONECT   15    8   17   25                                                  
CONECT   16    7   17   27                                                  
CONECT   17   15   16   28                                                  
CONECT   18   13   26   28                                                  
CONECT   19    6                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24    1   14                                                       
CONECT   25    5   15                                                       
CONECT   26    9   18                                                       
CONECT   27   10   16                                                       
CONECT   28   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0039047
HETATM    1  C1  UNL     1      -4.555   1.752  -3.001  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.175   1.916  -3.258  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.186   1.428  -2.434  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.734   2.244  -1.424  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.031   3.518  -0.985  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.226   3.796   0.098  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.489   2.733   0.287  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.748   1.789  -0.582  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.223   0.518  -0.761  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.780   0.071   0.105  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.519  -0.618   1.316  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.685   0.277   2.345  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.841   0.262   3.040  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.021   0.871   2.351  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.374   0.291   1.165  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.088  -1.125   3.574  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.144  -1.117   4.480  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.303  -2.042   2.423  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.339  -3.355   2.939  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.171  -1.929   1.459  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.675  -2.402   0.220  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.700  -0.278  -1.787  1.00  0.00           C  
HETATM   23  O9  UNL     1      -0.237  -1.483  -1.995  1.00  0.00           O  
HETATM   24  C15 UNL     1      -0.631  -2.295  -2.938  1.00  0.00           C  
HETATM   25  O10 UNL     1      -0.118  -3.458  -3.065  1.00  0.00           O  
HETATM   26  C16 UNL     1      -1.615  -1.932  -3.833  1.00  0.00           C  
HETATM   27  C17 UNL     1      -2.145  -0.656  -3.658  1.00  0.00           C  
HETATM   28  C18 UNL     1      -1.690   0.158  -2.644  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.096   2.675  -3.351  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.779   1.626  -1.929  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.897   0.869  -3.589  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.780   4.134  -1.460  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.239   4.731   0.653  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.603  -0.792   1.298  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.669   0.901   3.960  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.903   0.791   3.041  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.820   1.936   2.179  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.478   0.942   0.454  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.154  -1.436   4.093  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.520  -2.052   4.508  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.301  -1.907   1.945  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.422  -4.030   2.227  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.420  -2.730   1.740  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.157  -1.715  -0.267  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.966  -2.582  -4.628  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.922  -0.290  -4.316  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5    8
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   20   34
CONECT   12   13
CONECT   13   14   16   35
CONECT   14   15   36   37
CONECT   15   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   44
CONECT   22   23   28   28
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   45
CONECT   27   28   46
END

HMDB0039047
     RDKit          3D
9-Hydroxy-4-methoxypsoralen 9-glucoside
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.5552    1.7520   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.9163   -3.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    1.4280   -2.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    2.2444   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    3.5180   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    3.7955    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    2.7329    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    1.7888   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    0.5176   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    0.0706    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -0.6178    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    0.2773    2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.2619    3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    0.8710    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.2906    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -1.1248    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.1174    4.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -2.0423    2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -3.3554    2.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -1.9294    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -2.4021    0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.2778   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -1.4828   -1.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -2.2954   -2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -3.4585   -3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -1.9321   -3.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.6564   -3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    0.1577   -2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    2.6745   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792    1.6260   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.8686   -3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    4.1335   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    4.7311    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -0.7924    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    0.9010    3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.7905    3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    1.9361    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    0.9424    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -1.4360    4.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -2.0524    4.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.9067    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -4.0297    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -2.7298    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -1.7154   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -2.5816   -4.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -0.2899   -4.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28  3  1  0
  8  4  1  0
 20 11  1  0
 28 22  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 26 45  1  0
 27 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Methoxy-8-O-beta-D-glucosyloxy-psoralen	HMDB

Chemical Formula

C₁₈H₁₈O₁₀

Average Molecular Weight

394.3295

Monoisotopic Molecular Weight

394.089996796

IUPAC Name

4-methoxy-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-methoxy-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furo[3,2-g]chromen-7-one

CAS Registry Number

115356-06-4

SMILES

COC1=C2C=CC(=O)OC2=C(OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2

InChI Identifier

InChI=1S/C18H18O10/c1-24-14-7-2-3-10(20)27-16(7)17(15-8(14)4-5-25-15)28-18-13(23)12(22)11(21)9(6-19)26-18/h2-5,9,11-13,18-19,21-23H,6H2,1H3

InChI Key

BPZBSASYSWKXFS-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 o-glycoside
Coumarin-8-o-glycoside
5-methoxypsoralen
Phenolic glycoside
Furanocoumarin
Linear furanocoumarin
Psoralen
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Benzofuran
Anisole
Pyranone
Alkyl aryl ether
Pyran
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Furan
Secondary alcohol
Lactone
Organoheterocyclic compound
Polyol
Ether
Acetal
Oxacycle
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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: HMDB0039047)
Cytoplasm (HMDB: HMDB0039047)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039047)

Source

Exogenous

Food

Food (HMDB: HMDB0039047)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039047)

Not Available

Nutrient (HMDB: HMDB0039047)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 °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	4.96 g/L	ALOGPS
logP	0.04	ALOGPS
logP	-0.79	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.98 m³·mol⁻¹	ChemAxon
Polarizability	36.96 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]+	188.788	31661259
DarkChem	[M-H]-	185.501	31661259
DeepCCS	[M+H]+	181.421	30932474
DeepCCS	[M-H]-	178.967	30932474
DeepCCS	[M-2H]-	213.444	30932474
DeepCCS	[M+Na]+	188.583	30932474
AllCCS	[M+H]+	189.7	32859911
AllCCS	[M+H-H2O]+	187.0	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.0	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	187.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Hydroxy-4-methoxypsoralen 9-glucoside	COC1=C2C=CC(=O)OC2=C(OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2	4002.4	Standard polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside	COC1=C2C=CC(=O)OC2=C(OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2	3257.6	Standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside	COC1=C2C=CC(=O)OC2=C(OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2	3649.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Hydroxy-4-methoxypsoralen 9-glucoside,1TMS,isomer #1	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2=C1C=CC(=O)O2	3507.0	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,1TMS,isomer #2	COC1=C2C=COC2=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1C=CC(=O)O2	3475.4	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,1TMS,isomer #3	COC1=C2C=COC2=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1C=CC(=O)O2	3475.7	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,1TMS,isomer #4	COC1=C2C=COC2=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3487.9	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TMS,isomer #1	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2=C1C=CC(=O)O2	3411.7	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TMS,isomer #2	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2=C1C=CC(=O)O2	3428.1	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TMS,isomer #3	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3416.0	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TMS,isomer #4	COC1=C2C=COC2=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1C=CC(=O)O2	3387.5	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TMS,isomer #5	COC1=C2C=COC2=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3394.3	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TMS,isomer #6	COC1=C2C=COC2=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3401.6	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,3TMS,isomer #1	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1C=CC(=O)O2	3374.8	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,3TMS,isomer #2	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3376.8	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,3TMS,isomer #3	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3381.2	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,3TMS,isomer #4	COC1=C2C=COC2=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3363.1	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,4TMS,isomer #1	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C=CC(=O)O2	3354.0	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,1TBDMS,isomer #1	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2=C1C=CC(=O)O2	3725.2	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,1TBDMS,isomer #2	COC1=C2C=COC2=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1C=CC(=O)O2	3730.7	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,1TBDMS,isomer #3	COC1=C2C=COC2=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1C=CC(=O)O2	3730.5	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,1TBDMS,isomer #4	COC1=C2C=COC2=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	3741.6	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TBDMS,isomer #1	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1C=CC(=O)O2	3904.6	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TBDMS,isomer #2	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1C=CC(=O)O2	3921.3	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TBDMS,isomer #3	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	3903.2	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TBDMS,isomer #4	COC1=C2C=COC2=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1C=CC(=O)O2	3906.5	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TBDMS,isomer #5	COC1=C2C=COC2=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	3916.3	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,2TBDMS,isomer #6	COC1=C2C=COC2=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	3920.8	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,3TBDMS,isomer #1	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1C=CC(=O)O2	4078.3	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,3TBDMS,isomer #2	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4077.9	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,3TBDMS,isomer #3	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4063.6	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,3TBDMS,isomer #4	COC1=C2C=COC2=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4069.7	Semi standard non polar	33892256
9-Hydroxy-4-methoxypsoralen 9-glucoside,4TBDMS,isomer #1	COC1=C2C=COC2=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	4247.2	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 - 9-Hydroxy-4-methoxypsoralen 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0739-9328000000-57f7e7225977c2c2a130	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-014i-1121129000-84736f03bc3a4ae682ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 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 - 9-Hydroxy-4-methoxypsoralen 9-glucoside 10V, Positive-QTOF	splash10-001j-0189000000-f6b6f1034c552fe48d18	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 20V, Positive-QTOF	splash10-001i-0191000000-1ea3313f31a353c1ce3c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 40V, Positive-QTOF	splash10-0159-1190000000-f861ab0be1945afa9329	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 10V, Negative-QTOF	splash10-000x-1149000000-91ed54252657c0e7e075	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 20V, Negative-QTOF	splash10-001i-1293000000-85c462c2c41d2786ce82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 40V, Negative-QTOF	splash10-01q0-3591000000-20238fc51dcd8b07d7a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 10V, Negative-QTOF	splash10-0006-0009000000-b340963966692fd2cb84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 20V, Negative-QTOF	splash10-01q9-1097000000-4ff6d9a09eabb6227d19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 40V, Negative-QTOF	splash10-03di-2090000000-6dcd43677f107049bc1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 10V, Positive-QTOF	splash10-001i-0090000000-f8867cbe344d3e6bacad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 20V, Positive-QTOF	splash10-001i-0090000000-bbc2f929b71b979652ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 9-glucoside 40V, Positive-QTOF	splash10-001j-5291000000-de3caee9f55b7dd06226	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB018544

KNApSAcK ID

C00019957

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

14034001

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 9-Hydroxy-4-methoxypsoralen 9-glucoside (HMDB0039047)

MOL for HMDB0039047 (9-Hydroxy-4-methoxypsoralen 9-glucoside)

3D MOL for HMDB0039047 (9-Hydroxy-4-methoxypsoralen 9-glucoside)

3D SDF for HMDB0039047 (9-Hydroxy-4-methoxypsoralen 9-glucoside)

3D-SDF for HMDB0039047 (9-Hydroxy-4-methoxypsoralen 9-glucoside)

PDB for HMDB0039047 (9-Hydroxy-4-methoxypsoralen 9-glucoside)

3D PDB for HMDB0039047 (9-Hydroxy-4-methoxypsoralen 9-glucoside)

SMILES for HMDB0039047 (9-Hydroxy-4-methoxypsoralen 9-glucoside)

INCHI for HMDB0039047 (9-Hydroxy-4-methoxypsoralen 9-glucoside)

Structure for HMDB0039047 (9-Hydroxy-4-methoxypsoralen 9-glucoside)

3D Structure for HMDB0039047 (9-Hydroxy-4-methoxypsoralen 9-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra