Hmdb loader

Showing metabocard for buddlenol C (HMDB0304584)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:54:16 UTC
Update Date2021-09-24 10:54:16 UTC
HMDB IDHMDB0304584
Secondary Accession NumbersNone
Metabolite Identification
Common Namebuddlenol C
DescriptionBased on a literature review very few articles have been published on (2E)-2-[5-(2-carboxyeth-1-en-1-yl)-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304584 (buddlenol C)


  Mrv1652309242112552D          

 31 32  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 H   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 H   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
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  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
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
  5 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
Download

3D MOL for HMDB0304584 (buddlenol C)

HMDB0304584
     RDKit          3D
buddlenol C
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.9395   -1.2341   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -1.4435    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -0.8025    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    0.0028   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    0.6289    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    1.4970   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    1.5711   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.5665   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    2.6145   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    3.3656   -2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.6615   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    1.1604   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.3893    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    0.9150    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    2.2053    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    2.6145    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174    3.8163    0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    1.6521    1.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.9763    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -1.5322   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -2.9035    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -3.7704    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.6887   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.3369   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.4013    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -0.3990    2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.9887    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -1.7846    2.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -0.1151   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750   -1.5802   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.6171   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394    0.1518   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    2.1773   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    4.0072   -3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    2.2190   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    0.1828    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    2.9415    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6107    1.4290    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.6234    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -3.5194    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -3.8041   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -4.7975    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -2.3190   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    0.8818    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.5593    3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -2.2569    2.7788 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
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
M  END
Download

3D SDF for HMDB0304584 (buddlenol C)


  Mrv1652309242112552D          

 31 32  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 H   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 H   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
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  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
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
  5 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304584

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=C([H])C1=CC(\C(=C(\[H])C2=CC(OC)=C(O)C=C2)C(O)=O)=C(O)C(OC)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4?,14-8+

> <INCHI_KEY>
DEPVSDIYICBTJE-XNSTWSLDSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.356

> <EXACT_MASS>
386.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03474178073923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[5-(2-carboxyeth-1-en-1-yl)-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.0445413246666657

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.007904589686339

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2024509702162414

> <JCHEM_PKA_STRONGEST_BASIC>
-4.595257601997281

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
101.40209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[5-(2-carboxyeth-1-en-1-yl)-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304584 (buddlenol C)

HMDB0304584
     RDKit          3D
buddlenol C
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.9395   -1.2341   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -1.4435    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -0.8025    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    0.0028   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    0.6289    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    1.4970   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    1.5711   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.5665   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    2.6145   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    3.3656   -2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.6615   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    1.1604   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.3893    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    0.9150    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    2.2053    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    2.6145    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174    3.8163    0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    1.6521    1.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.9763    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -1.5322   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -2.9035    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -3.7704    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.6887   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.3369   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.4013    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -0.3990    2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.9887    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -1.7846    2.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -0.1151   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750   -1.5802   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.6171   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394    0.1518   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    2.1773   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    4.0072   -3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    2.2190   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    0.1828    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    2.9415    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6107    1.4290    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.6234    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -3.5194    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -3.8041   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -4.7975    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -2.3190   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    0.8818    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.5593    3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -2.2569    2.7788 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
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
M  END
Download

PDB for HMDB0304584 (buddlenol C)

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  H   UNK     0       8.002   1.540   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       4.001   2.310   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       0.000  -3.080   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   11                                                       
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    7   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25    5                                                       
CONECT   29    2   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END
Download

3D PDB for HMDB0304584 (buddlenol C)

COMPND    HMDB0304584
HETATM    1  C1  UNL     1       5.939  -1.234  -0.784  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.401  -1.443   0.525  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.205  -0.803   0.811  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.520   0.003  -0.062  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.312   0.629   0.278  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.711   1.497  -0.688  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.446   1.571  -0.959  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.000   2.567  -2.003  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.210   2.614  -2.252  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.922   3.366  -2.626  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.548   0.661  -0.456  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.829   1.160  -0.129  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.885   0.389   0.244  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.197   0.915   0.579  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.508   2.205   0.560  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.858   2.614   0.916  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.217   3.816   0.918  1.00  0.00           O  
HETATM   18  O5  UNL     1      -6.789   1.652   1.267  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.670  -0.976   0.301  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.454  -1.532  -0.003  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.274  -2.904   0.065  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.319  -3.770   0.446  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.394  -0.689  -0.385  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.789  -1.337  -0.689  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.821   0.401   1.560  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.483  -0.399   2.456  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.667  -0.989   2.065  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.313  -1.785   2.976  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.976  -0.115  -0.929  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.975  -1.580  -0.875  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.251  -1.617  -1.554  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.939   0.152  -1.052  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.391   2.177  -1.267  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.603   4.007  -3.338  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.970   2.219  -0.165  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.967   0.183   0.863  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.788   2.941   0.289  1.00  0.00           H  
HETATM   38  H10 UNL     1      -7.611   1.429   0.716  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.498  -1.623   0.599  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.750  -3.519   1.436  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.108  -3.804  -0.336  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.902  -4.798   0.533  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.935  -2.319  -0.649  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.884   0.882   1.837  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.078  -0.559   3.446  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.184  -2.257   2.779  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   25   25
CONECT    6    7    7   33
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   34
CONECT   11   12   12   23
CONECT   12   13   35
CONECT   13   14   19   19
CONECT   14   15   15   36
CONECT   15   16   37
CONECT   16   17   17   18
CONECT   18   38
CONECT   19   20   39
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   40   41   42
CONECT   23   24
CONECT   24   43
CONECT   25   26   44
CONECT   26   27   27   45
CONECT   27   28
CONECT   28   46
END
Download

SMILES for HMDB0304584 (buddlenol C)

[H]C(=C([H])C1=CC(\C(=C(\[H])C2=CC(OC)=C(O)C=C2)C(O)=O)=C(O)C(OC)=C1)C(O)=O
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INCHI for HMDB0304584 (buddlenol C)

InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4?,14-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-2-[5-(2-Carboxyeth-1-en-1-yl)-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateGenerator
Chemical FormulaC20H18O8
Average Molecular Weight386.356
Monoisotopic Molecular Weight386.10016754
IUPAC Name(2E)-2-[5-(2-carboxyeth-1-en-1-yl)-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Traditional Name(2E)-2-[5-(2-carboxyeth-1-en-1-yl)-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]C(=C([H])C1=CC(\C(=C(\[H])C2=CC(OC)=C(O)C=C2)C(O)=O)=C(O)C(OC)=C1)C(O)=O
InChI Identifier
InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4?,14-8+
InChI KeyDEPVSDIYICBTJE-XNSTWSLDSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP3.11ALOGPS
logP3.04ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity101.4 m³·mol⁻¹ChemAxon
Polarizability38.03 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]+191.55232859911
AllCCS[M+H-H2O]+188.60232859911
AllCCS[M+Na]+195.05832859911
AllCCS[M+NH4]+194.27732859911
AllCCS[M-H]-189.50632859911
AllCCS[M+Na-2H]-189.56832859911
AllCCS[M+HCOO]-189.78832859911
DeepCCS[M+H]+188.48630932474
DeepCCS[M-H]-186.09130932474
DeepCCS[M-2H]-218.97430932474
DeepCCS[M+Na]+194.39930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - buddlenol C 10V, Negative-QTOFsplash10-000b-0069000000-4197ea1afd5c418131f22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - buddlenol C 20V, Negative-QTOFsplash10-004j-0069000000-6151592ff7e6c509a26e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - buddlenol C 40V, Negative-QTOFsplash10-01t9-0059000000-ed6b661f7131744243922021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - buddlenol C 10V, Positive-QTOFsplash10-014r-0009000000-677f9d063fdd38c015652021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - buddlenol C 20V, Positive-QTOFsplash10-00kr-0009000000-fa7d32f7db820875464d2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - buddlenol C 40V, Positive-QTOFsplash10-066s-0259000000-845a23992533845b49492021-10-22Wishart 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 IDNot Available
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