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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:24 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029601

Secondary Accession Numbers

HMDB29601

Metabolite Identification

Common Name

Furocoumarinic acid glucoside

Description

Furocoumarinic acid glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Furocoumarinic acid glucoside.

Structure

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

  Mrv0541 05061304502D          

 26 28  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END

HMDB0029601
     RDKit          3D
Furocoumarinic acid glucoside
 44 46  0  0  0  0  0  0  0  0999 V2000
    2.7182   -4.0718    0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -3.3916    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -3.9995    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.9417    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -1.3293    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.1120    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    0.9205    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    2.2956   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    3.3032   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    4.4745   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    4.1864   -0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    2.8863   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    2.0996   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    0.7319   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -0.1144   -0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    0.1920   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.3010    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    0.0784    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.3702    2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    0.2146    3.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -0.6275   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -1.9287    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.6731   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.9444   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -0.4623   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    0.3673   -2.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -4.5953    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -1.3987    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.9729    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.5421    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    3.1639   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    5.4709   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    2.6067   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.2856   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    1.1678    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -0.1400    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -1.4763    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    1.0825    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -0.1116   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -2.2628   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    0.0456   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -2.6596   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.4130   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.0415   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  6  1  0
 25 16  1  0
 12  8  2  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END

  Mrv0541 05061304502D          

 26 28  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029601

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(\C=C\C(O)=O)C=C3C=COC3=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1+

> <INCHI_KEY>
XRLPSAYLYDMYGX-OWOJBTEDSA-N

> <FORMULA>
C17H18O9

> <MOLECULAR_WEIGHT>
366.3194

> <EXACT_MASS>
366.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.194175194000834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.2764237543333334

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200111515539145

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4981505033232065

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462199925

> <JCHEM_POLAR_SURFACE_AREA>
149.82

> <JCHEM_REFRACTIVITY>
86.02629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029601
     RDKit          3D
Furocoumarinic acid glucoside
 44 46  0  0  0  0  0  0  0  0999 V2000
    2.7182   -4.0718    0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -3.3916    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -3.9995    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.9417    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -1.3293    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.1120    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    0.9205    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    2.2956   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    3.3032   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    4.4745   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    4.1864   -0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    2.8863   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    2.0996   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    0.7319   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -0.1144   -0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    0.1920   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.3010    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    0.0784    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.3702    2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    0.2146    3.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -0.6275   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -1.9287    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.6731   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.9444   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -0.4623   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    0.3673   -2.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -4.5953    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -1.3987    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.9729    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.5421    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    3.1639   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    5.4709   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    2.6067   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.2856   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    1.1678    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -0.1400    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -1.4763    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    1.0825    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -0.1116   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -2.2628   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    0.0456   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -2.6596   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.4130   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.0415   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  6  1  0
 25 16  1  0
 12  8  2  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  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       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.865   9.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.865  10.543   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.531  -2.547   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.198  10.543   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.530   9.003   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.531   6.693   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   13                                                       
CONECT    3    4    9                                                       
CONECT    4    3   24                                                       
CONECT    5    8    9                                                       
CONECT    6   10   11                                                       
CONECT    7   12   18                                                       
CONECT    8    1    5   11                                                  
CONECT    9    3    5   10                                                  
CONECT   10    6    9   24                                                  
CONECT   11    6    8   25                                                  
CONECT   12    7   14   26                                                  
CONECT   13    2   19   20                                                  
CONECT   14   12   15   21                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   25   26                                                  
CONECT   18    7                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24    4   10                                                       
CONECT   25   11   17                                                       
CONECT   26   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0029601
HETATM    1  O1  UNL     1       2.718  -4.072   0.309  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.763  -3.392   0.327  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.985  -3.999   0.442  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.671  -1.942   0.223  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.522  -1.329   0.112  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.417   0.112   0.008  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.524   0.920   0.021  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.419   2.296  -0.079  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.389   3.303  -0.088  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.664   4.475  -0.211  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.386   4.186  -0.269  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.182   2.886  -0.194  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.034   2.100  -0.210  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.164   0.732  -0.110  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.098  -0.114  -0.118  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.263   0.192  -0.221  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.872  -0.301   0.935  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.208   0.078   0.926  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.790  -0.370   2.267  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.146   0.215   3.332  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.944  -0.627  -0.159  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.280  -1.929   0.281  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.264  -0.673  -1.470  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.514  -1.944  -2.040  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.802  -0.462  -1.465  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.444   0.367  -2.549  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.256  -4.595   1.200  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.603  -1.399   0.243  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.641  -1.973   0.102  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.538   0.542   0.108  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.460   3.164  -0.014  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.074   5.471  -0.254  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.090   2.607  -0.302  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.385   1.286  -0.302  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.330   1.168   0.784  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.875  -0.140   2.227  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.648  -1.476   2.291  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.754   1.082   3.029  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.944  -0.112  -0.267  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.071  -2.263  -0.251  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.763   0.046  -2.184  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.265  -2.660  -1.386  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.231  -1.413  -1.625  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.808  -0.042  -3.399  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5    5   28
CONECT    5    6   29
CONECT    6    7    7   14
CONECT    7    8   30
CONECT    8    9   12   12
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   33
CONECT   14   15
CONECT   15   16
CONECT   16   17   25   34
CONECT   17   18
CONECT   18   19   21   35
CONECT   19   20   36   37
CONECT   20   38
CONECT   21   22   23   39
CONECT   22   40
CONECT   23   24   25   41
CONECT   24   42
CONECT   25   26   43
CONECT   26   44
END

HMDB0029601
     RDKit          3D
Furocoumarinic acid glucoside
 44 46  0  0  0  0  0  0  0  0999 V2000
    2.7182   -4.0718    0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -3.3916    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -3.9995    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.9417    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -1.3293    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.1120    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    0.9205    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    2.2956   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    3.3032   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    4.4745   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    4.1864   -0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    2.8863   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    2.0996   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    0.7319   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -0.1144   -0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    0.1920   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.3010    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    0.0784    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.3702    2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    0.2146    3.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -0.6275   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -1.9287    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.6731   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.9444   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -0.4623   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    0.3673   -2.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -4.5953    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -1.3987    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.9729    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.5421    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    3.1639   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    5.4709   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    2.6067   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.2856   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    1.1678    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -0.1400    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -1.4763    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    1.0825    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -0.1116   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -2.2628   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    0.0456   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -2.6596   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.4130   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.0415   -3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  6  1  0
 25 16  1  0
 12  8  2  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Furocoumarinate glucoside	Generator
(2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoate	HMDB

Chemical Formula

C₁₇H₁₈O₉

Average Molecular Weight

366.3194

Monoisotopic Molecular Weight

366.095082174

IUPAC Name

(2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoic acid

Traditional Name

(2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(\C=C\C(O)=O)C=C3C=COC3=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1+

InChI Key

XRLPSAYLYDMYGX-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Coumaric acid
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Benzofuran
Styrene
Monosaccharide
Oxane
Benzenoid
Furan
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029601)
Cytoplasm (HMDB: HMDB0029601)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029601)

Source

Endogenous

Endogenous (HMDB: HMDB0029601)

Plant

Plant (HMDB: HMDB0029601)

Exogenous

Food

Food (HMDB: HMDB0029601)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029601)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125 °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	1.6 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	-0.28	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.03 m³·mol⁻¹	ChemAxon
Polarizability	35.19 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
DarkChem	[M+H]+	186.314	31661259
DarkChem	[M-H]-	184.092	31661259
DeepCCS	[M+H]+	187.867	30932474
DeepCCS	[M-H]-	185.285	30932474
DeepCCS	[M-2H]-	219.801	30932474
DeepCCS	[M+Na]+	195.028	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.4	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	181.0	32859911
AllCCS	[M+Na-2H]-	180.9	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Furocoumarinic acid glucoside	OCC1OC(OC2=C(\C=C\C(O)=O)C=C3C=COC3=C2)C(O)C(O)C1O	5584.6	Standard polar	33892256
Furocoumarinic acid glucoside	OCC1OC(OC2=C(\C=C\C(O)=O)C=C3C=COC3=C2)C(O)C(O)C1O	3201.9	Standard non polar	33892256
Furocoumarinic acid glucoside	OCC1OC(OC2=C(\C=C\C(O)=O)C=C3C=COC3=C2)C(O)C(O)C1O	3373.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Furocoumarinic acid glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C(O)C1O	3455.3	Semi standard non polar	33892256
Furocoumarinic acid glucoside,1TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)OC=C2	3516.3	Semi standard non polar	33892256
Furocoumarinic acid glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)OC(CO)C(O)C1O	3432.5	Semi standard non polar	33892256
Furocoumarinic acid glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C1O	3412.5	Semi standard non polar	33892256
Furocoumarinic acid glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C1O	3428.0	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C)C(O)C(O)C1O	3427.8	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C1O[Si](C)(C)C	3373.0	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3398.1	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3372.7	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3388.4	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TMS,isomer #5	C[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)OC=C2	3406.7	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)OC=C2	3405.7	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TMS,isomer #7	C[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)OC=C2	3409.2	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C)C1O	3380.2	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3380.7	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3345.6	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3385.1	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3340.7	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3347.7	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3363.2	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3372.6	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3357.4	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TMS,isomer #7	C[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)OC=C2	3341.9	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TMS,isomer #8	C[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)OC=C2	3356.2	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TMS,isomer #9	C[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC=C2	3349.8	Semi standard non polar	33892256
Furocoumarinic acid glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3316.3	Semi standard non polar	33892256
Furocoumarinic acid glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3330.2	Semi standard non polar	33892256
Furocoumarinic acid glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3321.2	Semi standard non polar	33892256
Furocoumarinic acid glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3379.3	Semi standard non polar	33892256
Furocoumarinic acid glucoside,4TMS,isomer #5	C[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC=C2	3324.6	Semi standard non polar	33892256
Furocoumarinic acid glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3330.4	Semi standard non polar	33892256
Furocoumarinic acid glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C(O)C1O	3720.0	Semi standard non polar	33892256
Furocoumarinic acid glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)OC=C2	3786.0	Semi standard non polar	33892256
Furocoumarinic acid glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)OC(CO)C(O)C1O	3715.3	Semi standard non polar	33892256
Furocoumarinic acid glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C1O	3702.2	Semi standard non polar	33892256
Furocoumarinic acid glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C1O	3719.1	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3934.7	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3887.8	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3888.8	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3887.0	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3892.3	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)OC=C2	3943.7	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)OC=C2	3939.2	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)OC=C2	3945.7	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3890.1	Semi standard non polar	33892256
Furocoumarinic acid glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3897.9	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4077.6	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4072.6	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4092.5	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4090.4	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4065.8	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4066.8	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4064.3	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)OC=C2	4098.7	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)OC=C2	4101.0	Semi standard non polar	33892256
Furocoumarinic acid glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)OC=C2	4111.0	Semi standard non polar	33892256
Furocoumarinic acid glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4267.6	Semi standard non polar	33892256
Furocoumarinic acid glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4283.0	Semi standard non polar	33892256
Furocoumarinic acid glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4267.4	Semi standard non polar	33892256
Furocoumarinic acid glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=CO3)C=C2/C=C/C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4254.2	Semi standard non polar	33892256
Furocoumarinic acid glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)OC=C2	4265.6	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 - Furocoumarinic acid glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f72-7958000000-8aa47d55d3bd6ab444eb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furocoumarinic acid glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0f7c-2231239000-371ffc55e8723a6f10e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furocoumarinic acid 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 - Furocoumarinic acid glucoside 10V, Positive-QTOF	splash10-0ap1-0539000000-c24f6c843285d19713b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 20V, Positive-QTOF	splash10-0a4r-0941000000-5246d64815e61c270640	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 40V, Positive-QTOF	splash10-0a4r-2910000000-6a15f13c4534907b9a13	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 10V, Negative-QTOF	splash10-0gb9-1359000000-e469b0f2518d3ec53751	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 20V, Negative-QTOF	splash10-0udi-2793000000-e439ffcc3a10a357bfb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 40V, Negative-QTOF	splash10-0pb9-3930000000-05987d3b531f32b3bef5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 10V, Positive-QTOF	splash10-00kk-0419000000-b626b73430745431602b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 20V, Positive-QTOF	splash10-05n1-1839000000-b08a6f27571676778b2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 40V, Positive-QTOF	splash10-0a4i-5920000000-bc3c5cfecfa79d2ae240	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 10V, Negative-QTOF	splash10-0fka-0009000000-1e2f31ad0cb945925002	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 20V, Negative-QTOF	splash10-0pb9-5947000000-18c598c04c0dab88a7c7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furocoumarinic acid glucoside 40V, Negative-QTOF	splash10-0a4i-2900000000-f9a96da1dd99f2f81f3d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB021668

KNApSAcK ID

Not Available

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

131750885

PDB ID

Not Available

ChEBI ID

175691

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 Furocoumarinic acid glucoside (HMDB0029601)

MOL for HMDB0029601 (Furocoumarinic acid glucoside)

3D MOL for HMDB0029601 (Furocoumarinic acid glucoside)

3D SDF for HMDB0029601 (Furocoumarinic acid glucoside)

3D-SDF for HMDB0029601 (Furocoumarinic acid glucoside)

PDB for HMDB0029601 (Furocoumarinic acid glucoside)

3D PDB for HMDB0029601 (Furocoumarinic acid glucoside)

SMILES for HMDB0029601 (Furocoumarinic acid glucoside)

INCHI for HMDB0029601 (Furocoumarinic acid glucoside)

Structure for HMDB0029601 (Furocoumarinic acid glucoside)

3D Structure for HMDB0029601 (Furocoumarinic acid glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra