Hmdb loader

Showing metabocard for caffeoyl-4'-hydroxyphenyllactate (HMDB0304280)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:35:21 UTC
Update Date2021-09-24 08:35:21 UTC
HMDB IDHMDB0304280
Secondary Accession NumbersNone
Metabolite Identification
Common Namecaffeoyl-4'-hydroxyphenyllactate
Description4-(2-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)benzen-1-olate 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 4-(2-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)benzen-1-olate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304280 (caffeoyl-4'-hydroxyphenyllactate)


  Mrv1533005141512342D          

 25 26  0  0  0  0            999 V2000
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    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   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    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   -4.5375    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
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  5  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
  2  1  1  4  0  0  0
  2  3  2  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
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  1 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  2  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
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  2  0  0  0  0
M  CHG  1  24  -1
M  END
Download

3D MOL for HMDB0304280 (caffeoyl-4'-hydroxyphenyllactate)

HMDB0304280
     RDKit          3D
caffeoyl-4'-hydroxyphenyllactate
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.1098    3.2905   -0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.1931   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    2.3872   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    1.6812   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.3099   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -0.0757   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -1.3873   -2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -2.4068   -1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -3.7536   -2.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -2.0843   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -3.0953   -1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -0.7433   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    1.0911   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338    1.0812   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    0.4156    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    0.2786    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    1.3624    2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551    1.2436    3.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637    0.0660    3.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670   -0.0884    3.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -1.0046    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.8790    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984    0.4690   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.6487   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    1.1032   -2.4147 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3751    3.5370   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.3627   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    0.7389   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -1.5859   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -3.9487   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -4.0570   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.5823   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    2.1742   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    0.8962    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -0.6225    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    2.2977    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    2.0751    3.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039   -0.4006    4.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -1.9387    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -1.7517    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 12  5  1  0
 22 16  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  CHG  1  25  -1
M  END
Download

3D SDF for HMDB0304280 (caffeoyl-4'-hydroxyphenyllactate)


  Mrv1533005141512342D          

 25 26  0  0  0  0            999 V2000
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    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   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    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   -4.5375    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
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  5  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
  2  1  1  4  0  0  0
  2  3  2  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
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  1 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  2  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
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  2  0  0  0  0
M  CHG  1  24  -1
M  END
> <DATABASE_ID>
HMDB0304280

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(CC(OC(=O)C=CC2=CC(O)=C(O)C=C2)C([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/p-1

> <INCHI_KEY>
ZIUGAQNCXNLSFT-UHFFFAOYSA-M

> <FORMULA>
C18H15O7

> <MOLECULAR_WEIGHT>
343.312

> <EXACT_MASS>
343.082326403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.02033747099759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.3076916026666665

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.030593008574815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2955246906764075

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958354778865908

> <JCHEM_POLAR_SURFACE_AREA>
127.12

> <JCHEM_REFRACTIVITY>
99.80630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304280 (caffeoyl-4'-hydroxyphenyllactate)

HMDB0304280
     RDKit          3D
caffeoyl-4'-hydroxyphenyllactate
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.1098    3.2905   -0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.1931   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    2.3872   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    1.6812   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.3099   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -0.0757   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -1.3873   -2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -2.4068   -1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -3.7536   -2.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -2.0843   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -3.0953   -1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -0.7433   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    1.0911   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338    1.0812   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    0.4156    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    0.2786    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    1.3624    2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551    1.2436    3.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637    0.0660    3.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670   -0.0884    3.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -1.0046    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.8790    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984    0.4690   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.6487   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    1.1032   -2.4147 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3751    3.5370   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.3627   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    0.7389   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -1.5859   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -3.9487   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -4.0570   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.5823   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    2.1742   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    0.8962    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -0.6225    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    2.2977    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    2.0751    3.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039   -0.4006    4.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -1.9387    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -1.7517    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 12  5  1  0
 22 16  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  CHG  1  25  -1
M  END
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PDB for HMDB0304280 (caffeoyl-4'-hydroxyphenyllactate)

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  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2   12   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11    6                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END
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3D PDB for HMDB0304280 (caffeoyl-4'-hydroxyphenyllactate)

COMPND    HMDB0304280
HETATM    1  O1  UNL     1       0.110   3.291  -0.596  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.800   2.193  -0.824  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.151   2.387  -1.229  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.167   1.681  -1.550  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.499   0.310  -1.674  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.795  -0.076  -2.073  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.176  -1.387  -2.212  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.297  -2.407  -1.964  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.690  -3.754  -2.106  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.026  -2.084  -1.573  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.103  -3.095  -1.312  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.656  -0.743  -1.438  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.042   1.091  -0.614  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.334   1.081  -0.197  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.329   0.416   1.153  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.616   0.279   1.815  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.154   1.362   2.520  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.355   1.244   3.182  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.064   0.066   3.175  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.267  -0.088   3.825  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.547  -1.005   2.487  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.339  -0.879   1.825  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.198   0.469  -1.193  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.737  -0.649  -1.041  1.00  0.00           O  
HETATM   25  O7  UNL     1      -2.492   1.103  -2.415  1.00  0.00           O1-
HETATM   26  H1  UNL     1       2.375   3.537  -1.277  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.068   2.363  -1.810  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.501   0.739  -2.272  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.196  -1.586  -2.524  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.638  -3.949  -2.397  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.335  -4.057  -1.399  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.657  -0.582  -1.133  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.617   2.174  -0.092  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.572   0.896   1.832  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.891  -0.623   1.006  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.626   2.298   2.546  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.802   2.075   3.743  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.304  -0.401   4.777  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.071  -1.939   2.459  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.968  -1.752   1.322  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6    6   12
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30
CONECT   10   11   12   12
CONECT   11   31
CONECT   12   32
CONECT   13   14
CONECT   14   15   23   33
CONECT   15   16   34   35
CONECT   16   17   17   22
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20   21
CONECT   20   38
CONECT   21   22   22   39
CONECT   22   40
CONECT   23   24   24   25
END
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SMILES for HMDB0304280 (caffeoyl-4'-hydroxyphenyllactate)

OC1=CC=C(CC(OC(=O)C=CC2=CC(O)=C(O)C=C2)C([O-])=O)C=C1
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INCHI for HMDB0304280 (caffeoyl-4'-hydroxyphenyllactate)

InChI=1S/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(2-Carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)benzen-1-olic acidGenerator
Caffeoyl-4'-hydroxyphenyllactic acidGenerator
Chemical FormulaC18H15O7
Average Molecular Weight343.312
Monoisotopic Molecular Weight343.082326403
IUPAC Name2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxyphenyl)propanoate
Traditional Name2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxyphenyl)propanoate
CAS Registry NumberNot Available
SMILES
OC1=CC=C(CC(OC(=O)C=CC2=CC(O)=C(O)C=C2)C([O-])=O)C=C1
InChI Identifier
InChI=1S/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/p-1
InChI KeyZIUGAQNCXNLSFT-UHFFFAOYSA-M
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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • 3-phenylpropanoic-acid
  • Catechol
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acid ester
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • 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
logP2.87ALOGPS
logP3.31ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area127.12 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity99.81 m³·mol⁻¹ChemAxon
Polarizability33.02 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]+179.46932859911
AllCCS[M+H-H2O]+176.38332859911
AllCCS[M+Na]+183.14132859911
AllCCS[M+NH4]+182.32232859911
AllCCS[M-H]-177.62232859911
AllCCS[M+Na-2H]-177.33432859911
AllCCS[M+HCOO]-177.15432859911
DeepCCS[M+H]+179.10330932474
DeepCCS[M-H]-176.74530932474
DeepCCS[M-2H]-211.18830932474
DeepCCS[M+Na]+187.47930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - caffeoyl-4'-hydroxyphenyllactate 10V, Negative-QTOFsplash10-01tc-0915000000-39b9790550e71aa240062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - caffeoyl-4'-hydroxyphenyllactate 20V, Negative-QTOFsplash10-03fr-0900000000-0d69186e6701832b63392019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - caffeoyl-4'-hydroxyphenyllactate 40V, Negative-QTOFsplash10-03g0-0900000000-6ed6c90100d5b7df869d2019-02-23Wishart 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 IDFDB030707
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74413665
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