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Showing metabocard for O-feruloylquinate (HMDB0304441)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:48:11 UTC
Update Date2021-09-24 09:48:11 UTC
HMDB IDHMDB0304441
Secondary Accession NumbersNone
Metabolite Identification
Common NameO-feruloylquinate
Description4-{3-[(4-carboxy-2,4,6-trihydroxycyclohexyl)oxy]-3-oxoprop-1-en-1-yl}-2-methoxybenzen-1-olate belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Based on a literature review very few articles have been published on 4-{3-[(4-carboxy-2,4,6-trihydroxycyclohexyl)oxy]-3-oxoprop-1-en-1-yl}-2-methoxybenzen-1-olate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304441 (O-feruloylquinate)


  Mrv1533005141521462D          

 26 27  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -8.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -8.8531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5485   -8.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113   -7.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 11 25  2  0  0  0  0
  4 26  1  0  0  0  0
M  CHG  1  21  -1
M  END
Download

3D MOL for HMDB0304441 (O-feruloylquinate)

HMDB0304441
     RDKit          3D
O-feruloylquinate
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.5000   -1.3284    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -0.8292    1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -0.2988    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -0.2468    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    0.2911   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    0.3307   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.7942   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    0.7936   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.2652   -2.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    0.3008   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    0.2925   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    1.0611    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    0.7693    2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.7873    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655   -0.0163    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729   -0.7423    1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557    0.8756    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1820    0.8506    0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    1.7464   -0.8809 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4368   -1.0002   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.1054    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -2.0333   -0.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.7815   -1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    0.7278   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    0.1997   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5197    0.1422   -0.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953   -0.5522    3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -2.1363    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -1.7888    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.6271    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.0775    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    1.2049   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    0.7216   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    2.1638    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    0.0340    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    0.3271    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239    1.7730    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -1.5327    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -0.7161   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -2.0323    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -1.4084    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -2.5846   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    1.1999   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364    1.1213   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    0.5016   -1.4806 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  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  CHG  1  19  -1
M  END
Download

3D SDF for HMDB0304441 (O-feruloylquinate)


  Mrv1533005141521462D          

 26 27  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -8.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -8.8531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5485   -8.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113   -7.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 11 25  2  0  0  0  0
  4 26  1  0  0  0  0
M  CHG  1  21  -1
M  END
> <DATABASE_ID>
HMDB0304441

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC(=O)OC2C(O)CC(O)(CC2O)C([O-])=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1

> <INCHI_KEY>
VTMFDSJJVNQXLT-UHFFFAOYSA-M

> <FORMULA>
C17H19O9

> <MOLECULAR_WEIGHT>
367.331

> <EXACT_MASS>
367.103455772

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61093014357863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5-trihydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.12263570199999951

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.86760802384198

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3901613220591775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306884

> <JCHEM_POLAR_SURFACE_AREA>
156.57999999999998

> <JCHEM_REFRACTIVITY>
98.55409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trihydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304441 (O-feruloylquinate)

HMDB0304441
     RDKit          3D
O-feruloylquinate
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.5000   -1.3284    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -0.8292    1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -0.2988    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -0.2468    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    0.2911   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    0.3307   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.7942   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    0.7936   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.2652   -2.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    0.3008   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    0.2925   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    1.0611    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    0.7693    2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    0.7873    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655   -0.0163    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729   -0.7423    1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557    0.8756    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1820    0.8506    0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    1.7464   -0.8809 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4368   -1.0002   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.1054    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -2.0333   -0.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.7815   -1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    0.7278   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    0.1997   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5197    0.1422   -0.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953   -0.5522    3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -2.1363    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -1.7888    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.6271    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.0775    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    1.2049   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    0.7216   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    2.1638    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    0.0340    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    0.3271    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239    1.7730    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -1.5327    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -0.7161   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -2.0323    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -1.4084    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -2.5846   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    1.1999   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364    1.1213   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    0.5016   -1.4806 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  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  CHG  1  19  -1
M  END
Download

PDB for HMDB0304441 (O-feruloylquinate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.818 -15.166   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.095 -16.526   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0     -10.357 -15.112   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.541 -13.914   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20   23                                             
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   16                                                            
CONECT   24   14                                                            
CONECT   25   11                                                            
CONECT   26    4                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END
Download

3D PDB for HMDB0304441 (O-feruloylquinate)

COMPND    HMDB0304441
HETATM    1  C1  UNL     1       5.500  -1.328   2.624  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.194  -0.829   1.503  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.481  -0.299   0.444  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.106  -0.247   0.459  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.375   0.291  -0.614  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.926   0.331  -0.567  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.120   0.794  -1.476  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.334   0.794  -1.342  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.020   1.265  -2.279  1.00  0.00           O  
HETATM   10  O3  UNL     1      -0.994   0.301  -0.238  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.396   0.292  -0.093  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.780   1.061   1.148  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.770   0.769   2.098  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.119   0.787   1.690  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.066  -0.016   0.871  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.873  -0.742   1.745  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.956   0.876   0.090  1.00  0.00           C  
HETATM   18  O6  UNL     1      -7.182   0.851   0.306  1.00  0.00           O  
HETATM   19  O7  UNL     1      -5.470   1.746  -0.881  1.00  0.00           O1-
HETATM   20  C13 UNL     1      -4.437  -1.000  -0.063  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.939  -1.105   0.112  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.419  -2.033  -0.746  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.037   0.781  -1.713  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.429   0.728  -1.726  1.00  0.00           C  
HETATM   25  C17 UNL     1       6.135   0.200  -0.671  1.00  0.00           C  
HETATM   26  O9  UNL     1       7.520   0.142  -0.675  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.895  -0.552   3.119  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.792  -2.136   2.310  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.186  -1.789   3.348  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.575  -0.627   1.312  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.446  -0.078   0.342  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.537   1.205  -2.383  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.924   0.722  -0.955  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.628   2.164   0.945  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.099   0.034   2.708  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.004   0.327   2.716  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.624   1.773   1.906  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.285  -1.533   1.316  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.618  -0.716  -1.121  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.840  -2.032   0.046  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.771  -1.408   1.181  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.164  -2.585  -1.105  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.511   1.200  -2.552  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.936   1.121  -2.605  1.00  0.00           H  
HETATM   45  H19 UNL     1       8.011   0.502  -1.481  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   21   33
CONECT   12   13   14   34
CONECT   13   35
CONECT   14   15   36   37
CONECT   15   16   17   20
CONECT   16   38
CONECT   17   18   18   19
CONECT   20   21   39   40
CONECT   21   22   41
CONECT   22   42
CONECT   23   24   43
CONECT   24   25   25   44
CONECT   25   26
CONECT   26   45
END
Download

SMILES for HMDB0304441 (O-feruloylquinate)

COC1=CC(C=CC(=O)OC2C(O)CC(O)(CC2O)C([O-])=O)=CC=C1O
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INCHI for HMDB0304441 (O-feruloylquinate)

InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-{3-[(4-carboxy-2,4,6-trihydroxycyclohexyl)oxy]-3-oxoprop-1-en-1-yl}-2-methoxybenzen-1-olic acidGenerator
O-Feruloylquinic acidGenerator
Chemical FormulaC17H19O9
Average Molecular Weight367.331
Monoisotopic Molecular Weight367.103455772
IUPAC Name1,3,5-trihydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate
Traditional Name1,3,5-trihydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate
CAS Registry NumberNot Available
SMILES
COC1=CC(C=CC(=O)OC2C(O)CC(O)(CC2O)C([O-])=O)=CC=C1O
InChI Identifier
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1
InChI KeyVTMFDSJJVNQXLT-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentQuinic acids and derivatives
Alternative Parents
Substituents
  • Quinic acid
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Styrene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexanol
  • Fatty acid ester
  • Phenol
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Tertiary alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Ether
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.01ALOGPS
logP-0.12ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area156.58 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.55 m³·mol⁻¹ChemAxon
Polarizability35.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+185.33732859911
AllCCS[M+H-H2O]+182.52932859911
AllCCS[M+Na]+188.6732859911
AllCCS[M+NH4]+187.92832859911
AllCCS[M-H]-181.07832859911
AllCCS[M+Na-2H]-181.21232859911
AllCCS[M+HCOO]-181.49732859911
DeepCCS[M+H]+174.17530932474
DeepCCS[M-H]-170.34730932474
DeepCCS[M-2H]-206.71830932474
DeepCCS[M+Na]+182.82130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-feruloylquinate 10V, Negative-QTOFsplash10-00r2-0109000000-e552f239dc6a3276af412019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-feruloylquinate 20V, Negative-QTOFsplash10-05di-0904000000-f98ff6c3a47c5aa07e5a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-feruloylquinate 40V, Negative-QTOFsplash10-004j-0900000000-d4225928cb3e767149272019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031065
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available