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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:27 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029289

Secondary Accession Numbers

HMDB29289

Metabolite Identification

Common Name

3-Feruloyl-1,5-quinolactone

Description

3-Feruloyl-1,5-quinolactone, also known as 3-feruloylquinic acid lactone, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on 3-Feruloyl-1,5-quinolactone.

Structure

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

Structure #1
  Mrv0541 02241212092D          

 25 27  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -6.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -6.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -7.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -9.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -8.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -9.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -7.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -9.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470  -10.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  6  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0029289
     RDKit          3D
3-Feruloyl-1,5-quinolactone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -6.5269   -2.1812    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -0.8943    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -0.1062   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906   -0.5268    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.2550   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.2888    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    0.3620   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.2427    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -1.3810    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.4889   -0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.0584   -0.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6659    0.8759    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571    0.2656    1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7526    0.7433    2.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.5746   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.4436   -1.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1013   -1.5974   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -1.2158    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -2.0455    1.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.0840   -1.3819 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4651    1.0039   -2.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    1.4895   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    1.9289   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    1.1444   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    1.6186   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -2.8394    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580   -2.6570    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434   -2.1061    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.5277    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.2914    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.3507   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -0.9834    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    0.7959    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    1.9211    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -0.0065    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    1.5912   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    0.3108   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -0.5795   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.9589   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    1.8123   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    2.1449   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    2.9275   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0448    1.0752   -0.5255 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20 11  1  0
 18 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  6
 20 39  1  6
 21 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
M  END

Structure #1
  Mrv0541 02241212092D          

 25 27  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -6.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -6.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -7.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -9.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -8.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -9.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -7.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -9.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470  -10.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  6  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029289

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O8/c1-23-11-6-9(2-4-10(11)18)3-5-14(19)24-12-7-17(22)8-13(15(12)20)25-16(17)21/h2-6,12-13,15,18,20,22H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1

> <INCHI_KEY>
KFVJGWDDYWUTHM-AWOKGZDASA-N

> <FORMULA>
C17H18O8

> <MOLECULAR_WEIGHT>
350.32

> <EXACT_MASS>
350.100167552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81127680533719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.5418354226666668

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.142927986050188

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.865437461726062

> <JCHEM_PKA_STRONGEST_BASIC>
-3.603873057091759

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
84.22480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029289
     RDKit          3D
3-Feruloyl-1,5-quinolactone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -6.5269   -2.1812    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -0.8943    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -0.1062   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906   -0.5268    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.2550   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.2888    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    0.3620   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.2427    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -1.3810    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.4889   -0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.0584   -0.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6659    0.8759    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571    0.2656    1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7526    0.7433    2.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.5746   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.4436   -1.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1013   -1.5974   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -1.2158    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -2.0455    1.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.0840   -1.3819 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4651    1.0039   -2.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    1.4895   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    1.9289   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    1.1444   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    1.6186   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -2.8394    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580   -2.6570    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434   -2.1061    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.5277    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.2914    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.3507   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -0.9834    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    0.7959    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    1.9211    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -0.0065    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    1.5912   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    0.3108   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -0.5795   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.9589   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    1.8123   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    2.1449   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    2.9275   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0448    1.0752   -0.5255 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20 11  1  0
 18 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  6
 20 39  1  6
 21 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.055  -9.373   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.055  -7.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.279  -7.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.613  -7.833   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.613  -9.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.279 -10.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.342  -5.883   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.555  -4.800   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.240  -7.943   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.289  -5.883   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.388 -10.143   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.402 -11.683   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.076 -12.465   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.743 -12.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.757 -13.981   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.098 -14.738   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.112 -16.278   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.453 -17.036   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.779 -16.254   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.120 -17.011   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.765 -14.714   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.425 -13.956   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.467 -18.576   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.279 -11.683   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.808 -19.334   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7   10                                             
CONECT    4    3    5                                                       
CONECT    5    4    9    6                                                  
CONECT    6    1    5   24                                                  
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    5    7                                                       
CONECT   10    3                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   16   21                                                       
CONECT   23   18   25                                                       
CONECT   24    6                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0029289
HETATM    1  C1  UNL     1      -6.527  -2.181   0.825  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.777  -0.894   0.292  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.681  -0.106  -0.030  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.391  -0.527   0.148  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.283   0.255  -0.172  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.958  -0.289   0.057  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.842   0.362  -0.209  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.478  -0.243   0.045  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.603  -1.381   0.516  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.588   0.489  -0.254  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.919   0.058  -0.072  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.666   0.876   0.940  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.057   0.266   1.070  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.753   0.743   2.150  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.758   0.575  -0.260  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.071  -0.444  -1.166  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.101  -1.597  -0.333  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.990  -1.216   1.008  1.00  0.00           C  
HETATM   19  O6  UNL     1       4.859  -2.046   1.942  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.635  -0.084  -1.382  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.465   1.004  -2.224  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.543   1.490  -0.683  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.847   1.929  -0.869  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.930   1.144  -0.548  1.00  0.00           C  
HETATM   25  O8  UNL     1      -7.232   1.619  -0.748  1.00  0.00           O  
HETATM   26  H1  UNL     1      -5.991  -2.839   0.101  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.458  -2.657   1.211  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.843  -2.106   1.718  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.252  -1.528   0.562  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.839  -1.291   0.471  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.914   1.351  -0.618  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.843  -0.983   0.358  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.124   0.796   1.901  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.810   1.921   0.647  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.868  -0.006   2.794  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.558   1.591  -0.594  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.821   0.311  -0.157  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.610  -0.579  -2.107  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.160  -0.959  -1.911  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.335   1.812  -1.662  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.737   2.145  -0.952  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.984   2.928  -1.282  1.00  0.00           H  
HETATM   43  H18 UNL     1      -8.045   1.075  -0.525  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7    7   30
CONECT    7    8   31
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   20   32
CONECT   12   13   33   34
CONECT   13   14   15   18
CONECT   14   35
CONECT   15   16   36   37
CONECT   16   17   20   38
CONECT   17   18
CONECT   18   19   19
CONECT   20   21   39
CONECT   21   40
CONECT   22   23   41
CONECT   23   24   24   42
CONECT   24   25
CONECT   25   43
END

HMDB0029289
     RDKit          3D
3-Feruloyl-1,5-quinolactone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -6.5269   -2.1812    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -0.8943    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -0.1062   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906   -0.5268    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.2550   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.2888    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    0.3620   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.2427    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -1.3810    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.4889   -0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.0584   -0.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6659    0.8759    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571    0.2656    1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7526    0.7433    2.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.5746   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.4436   -1.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1013   -1.5974   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -1.2158    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -2.0455    1.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.0840   -1.3819 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4651    1.0039   -2.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    1.4895   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    1.9289   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    1.1444   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    1.6186   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -2.8394    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580   -2.6570    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434   -2.1061    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.5277    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.2914    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.3507   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -0.9834    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    0.7959    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    1.9211    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -0.0065    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    1.5912   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    0.3108   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -0.5795   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.9589   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    1.8123   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    2.1449   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    2.9275   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0448    1.0752   -0.5255 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20 11  1  0
 18 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  6
 20 39  1  6
 21 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Feruloyl-1,5-lactone	HMDB
3-Feruloyl-1,5-quinide	HMDB
3-Feruloylquinic acid lactone	HMDB
(1R,3R,4R,5R)-1,4-Dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₁₇H₁₈O₈

Average Molecular Weight

350.32

Monoisotopic Molecular Weight

350.100167552

IUPAC Name

(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O)=C1

InChI Identifier

InChI=1S/C17H18O8/c1-23-11-6-9(2-4-10(11)18)3-5-14(19)24-12-7-17(22)8-13(15(12)20)25-16(17)21/h2-6,12-13,15,18,20,22H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1

InChI Key

KFVJGWDDYWUTHM-AWOKGZDASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Methoxyphenol
Anisole
Caprolactone
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Phenol
Oxepane
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Oxacycle
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
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: HMDB0029289)
Cytoplasm (HMDB: HMDB0029289)

Source

Endogenous

Endogenous (HMDB: HMDB0029289)

Plant

Plant (HMDB: HMDB0029289)

Exogenous

Food

Food (HMDB: HMDB0029289)

Exogenous (HMDB: HMDB0029289)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.63 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.54	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.22 m³·mol⁻¹	ChemAxon
Polarizability	33.81 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
DeepCCS	[M+H]+	182.607	30932474
DeepCCS	[M-H]-	180.211	30932474
DeepCCS	[M-2H]-	213.095	30932474
DeepCCS	[M+Na]+	188.526	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	184.7	32859911
AllCCS	[M+Na]+	185.5	32859911
AllCCS	[M-H]-	180.2	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Feruloyl-1,5-quinolactone	COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O)=C1	5052.1	Standard polar	33892256
3-Feruloyl-1,5-quinolactone	COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O)=C1	2998.2	Standard non polar	33892256
3-Feruloyl-1,5-quinolactone	COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O)=C1	3208.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Feruloyl-1,5-quinolactone,1TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O)=CC=C1O[Si](C)(C)C	3026.4	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,1TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O[Si](C)(C)C)C[C@@H](OC3=O)[C@@H]2O)=CC=C1O	3020.7	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,1TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O[Si](C)(C)C)=CC=C1O	2971.5	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,2TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O[Si](C)(C)C)C[C@@H](OC3=O)[C@@H]2O)=CC=C1O[Si](C)(C)C	3087.6	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,2TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3049.1	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,2TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O[Si](C)(C)C)C[C@@H](OC3=O)[C@@H]2O[Si](C)(C)C)=CC=C1O	3035.0	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,3TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O[Si](C)(C)C)C[C@@H](OC3=O)[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3112.1	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3269.4	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O[Si](C)(C)C(C)(C)C)C[C@@H](OC3=O)[C@@H]2O)=CC=C1O	3293.9	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3232.6	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O[Si](C)(C)C(C)(C)C)C[C@@H](OC3=O)[C@@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3563.6	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3516.4	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O[Si](C)(C)C(C)(C)C)C[C@@H](OC3=O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3537.2	Semi standard non polar	33892256
3-Feruloyl-1,5-quinolactone,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2C[C@]3(O[Si](C)(C)C(C)(C)C)C[C@@H](OC3=O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3823.2	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 - 3-Feruloyl-1,5-quinolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9523000000-c0e26d44c264d09a784f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Feruloyl-1,5-quinolactone GC-MS (3 TMS) - 70eV, Positive	splash10-00di-5231190000-e832b1719d0c623dc24f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Feruloyl-1,5-quinolactone 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 - 3-Feruloyl-1,5-quinolactone 10V, Positive-QTOF	splash10-0ufr-0907000000-3a50d15344844119dc8d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 20V, Positive-QTOF	splash10-004i-0901000000-e0cd2fa74d69ebf7502a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 40V, Positive-QTOF	splash10-0a6r-1900000000-511a23220d0038d449f6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 10V, Negative-QTOF	splash10-0002-0709000000-91470a394b4ed3c2dd96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 20V, Negative-QTOF	splash10-05i0-0902000000-1864caad4d28bcf7a918	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 40V, Negative-QTOF	splash10-004i-1900000000-41e3fa516cfa36d0425d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 10V, Negative-QTOF	splash10-00di-0902000000-de5cde31b78169166170	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 20V, Negative-QTOF	splash10-00di-0901000000-944ad5db00b310d0be94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 40V, Negative-QTOF	splash10-00dj-1903000000-be76a87397666ad6d2dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 10V, Positive-QTOF	splash10-0udi-0309000000-03e64a36ba0a98b4212c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 20V, Positive-QTOF	splash10-03dj-0902000000-257092d95b68ede4d495	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Feruloyl-1,5-quinolactone 40V, Positive-QTOF	splash10-0a4j-1900000000-0e16c6c8dded3f2faaa8	2021-09-22	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

544

FooDB ID

FDB000293

KNApSAcK ID

Not Available

Chemspider ID

30776759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102210470

PDB ID

Not Available

ChEBI ID

175470

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for 3-Feruloyl-1,5-quinolactone (HMDB0029289)

MOL for HMDB0029289 (3-Feruloyl-1,5-quinolactone)

3D MOL for HMDB0029289 (3-Feruloyl-1,5-quinolactone)

3D SDF for HMDB0029289 (3-Feruloyl-1,5-quinolactone)

3D-SDF for HMDB0029289 (3-Feruloyl-1,5-quinolactone)

PDB for HMDB0029289 (3-Feruloyl-1,5-quinolactone)

3D PDB for HMDB0029289 (3-Feruloyl-1,5-quinolactone)

SMILES for HMDB0029289 (3-Feruloyl-1,5-quinolactone)

INCHI for HMDB0029289 (3-Feruloyl-1,5-quinolactone)

Structure for HMDB0029289 (3-Feruloyl-1,5-quinolactone)

3D Structure for HMDB0029289 (3-Feruloyl-1,5-quinolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra