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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:40:33 UTC

Update Date

2021-09-23 05:40:33 UTC

HMDB ID

HMDB0302011

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid

Description

3-hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid, also known as amorfrutin a, is a member of the class of compounds known as stilbenes. Stilbenes are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 3-hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 3-hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid can be found in pigeon pea, which makes 3-hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212152D          

 25 26  0  0  0  0            999 V2000
   -5.0384    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16  8  1  0  0  0  0
 16 17  2  0  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0302011
     RDKit          3D
3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.1742   -0.8445   -2.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -0.8572   -1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.8674   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -0.8663   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.8763    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.8227   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    0.6076   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    0.8061   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284    1.0391   -2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647    1.2236   -2.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400    1.1831   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547    0.9539   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    0.7709    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -0.8888    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.9228    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.9280    2.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -0.9553    3.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -0.8888    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.8992    3.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -0.8776    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.8628    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    0.4814    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    0.7022    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594   -0.3633   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    2.0839    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.8790   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -0.1817   -3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -0.5250   -3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -0.8589   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -1.5596    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -1.0644   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    1.1547    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.1327   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    1.0689   -2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1378    1.4035   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8641    1.3321   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319    0.9267    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    0.5960    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.7389    4.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -0.9071    3.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.2036    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.5824    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.3211    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   -0.0144   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273   -0.6396   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -1.2577    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    2.0517    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304    2.6114    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    2.6828   -0.4967 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 13  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
M  END


  Mrv0541 02241212152D          

 25 26  0  0  0  0            999 V2000
   -5.0384    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16  8  1  0  0  0  0
 16 17  2  0  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302011

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CCC2=CC=CC=C2)=C(C(O)=O)C(O)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)

> <INCHI_KEY>
CTNFTPUIYFUXBE-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.4129

> <EXACT_MASS>
340.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.991302699327306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
6.084521828000001

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.292687966546831

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.893312903655431

> <JCHEM_PKA_STRONGEST_BASIC>
-4.866777609855168

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
100.33930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302011
     RDKit          3D
3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.1742   -0.8445   -2.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -0.8572   -1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.8674   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -0.8663   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.8763    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.8227   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    0.6076   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    0.8061   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284    1.0391   -2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647    1.2236   -2.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400    1.1831   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547    0.9539   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    0.7709    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -0.8888    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.9228    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.9280    2.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -0.9553    3.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -0.8888    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.8992    3.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -0.8776    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.8628    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    0.4814    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    0.7022    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594   -0.3633   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    2.0839    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.8790   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -0.1817   -3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -0.5250   -3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -0.8589   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -1.5596    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -1.0644   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    1.1547    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.1327   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    1.0689   -2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1378    1.4035   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8641    1.3321   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319    0.9267    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    0.5960    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.7389    4.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -0.9071    3.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.2036    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.5824    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.3211    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   -0.0144   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273   -0.6396   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -1.2577    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    2.0517    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304    2.6114    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    2.6828   -0.4967 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 13  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.405   4.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.739   3.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.739   1.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.405   1.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.071   1.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.071   3.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.738   4.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.738   5.830   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.404   3.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.070   4.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.737   6.600   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.070   5.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.737   3.520   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.403   4.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.403   5.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.404   6.600   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.404   8.140   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.737   8.140   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.069   6.600   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.069   8.140   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.264   8.910   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.264  10.450   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.598   8.140   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.069   3.520   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.264   4.290   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    9                                                       
CONECT    8   16                                                            
CONECT    9    7   10                                                       
CONECT   10    9   12   13                                                  
CONECT   11   12   15   18                                                  
CONECT   12   10   11   16                                                  
CONECT   13   10   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   11   14   19                                                  
CONECT   16   12    8   17                                                  
CONECT   17   16                                                            
CONECT   18   11                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0302011
HETATM    1  C1  UNL     1       2.174  -0.845  -2.915  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.441  -0.857  -1.547  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.457  -0.867  -0.572  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.151  -0.866  -0.970  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.848  -0.876   0.021  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.259  -0.823  -0.402  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.727   0.608  -0.342  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.128   0.806  -0.727  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.528   1.039  -2.044  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.865   1.224  -2.354  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.840   1.183  -1.374  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.455   0.954  -0.072  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.116   0.771   0.226  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.512  -0.889   1.367  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.552  -0.923   2.351  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.792  -0.928   2.149  1.00  0.00           O  
HETATM   17  O3  UNL     1      -1.222  -0.955   3.720  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.829  -0.889   1.722  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.264  -0.899   3.007  1.00  0.00           O  
HETATM   20  C16 UNL     1       1.844  -0.878   0.735  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.267  -0.863   1.165  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.887   0.481   1.085  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.964   0.702   0.393  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.659  -0.363  -0.369  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.539   2.084   0.352  1.00  0.00           C  
HETATM   26  H1  UNL     1       1.917  -1.879  -3.223  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.343  -0.182  -3.145  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.122  -0.525  -3.440  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.166  -0.859  -2.002  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.924  -1.560   0.044  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.277  -1.064  -1.523  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.491   1.155   0.576  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.080   1.133  -1.132  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.755   1.069  -2.807  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.138   1.403  -3.391  1.00  0.00           H  
HETATM   36  H11 UNL     1      -7.864   1.332  -1.664  1.00  0.00           H  
HETATM   37  H12 UNL     1      -7.232   0.927   0.676  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.865   0.596   1.259  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.531  -1.739   4.300  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.870  -0.907   3.876  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.343  -1.204   2.211  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.875  -1.582   0.575  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.430   1.321   1.622  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.705  -0.014  -0.636  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.127  -0.640  -1.292  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.845  -1.258   0.275  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.641   2.052   0.247  1.00  0.00           H  
HETATM   48  H23 UNL     1       5.330   2.611   1.306  1.00  0.00           H  
HETATM   49  H24 UNL     1       5.140   2.683  -0.497  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   29
CONECT    5    6   14   14
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9    9   13
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   38
CONECT   14   15   18
CONECT   15   16   16   17
CONECT   17   39
CONECT   18   19   20   20
CONECT   19   40
CONECT   20   21
CONECT   21   22   41   42
CONECT   22   23   23   43
CONECT   23   24   25
CONECT   24   44   45   46
CONECT   25   47   48   49
END

HMDB0302011
     RDKit          3D
3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.1742   -0.8445   -2.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -0.8572   -1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.8674   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -0.8663   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.8763    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.8227   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    0.6076   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    0.8061   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284    1.0391   -2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647    1.2236   -2.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400    1.1831   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547    0.9539   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    0.7709    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -0.8888    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.9228    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.9280    2.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -0.9553    3.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -0.8888    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.8992    3.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -0.8776    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.8628    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    0.4814    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    0.7022    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594   -0.3633   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    2.0839    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.8790   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -0.1817   -3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -0.5250   -3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -0.8589   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -1.5596    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -1.0644   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    1.1547    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.1327   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    1.0689   -2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1378    1.4035   -3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8641    1.3321   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319    0.9267    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    0.5960    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.7389    4.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -0.9071    3.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.2036    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.5824    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.3211    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   -0.0144   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273   -0.6396   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -1.2577    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    2.0517    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304    2.6114    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    2.6828   -0.4967 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 13  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Amorfrutin a	MeSH
3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₄O₄

Average Molecular Weight

340.4129

Monoisotopic Molecular Weight

340.167459256

IUPAC Name

2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid

Traditional Name

2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CCC2=CC=CC=C2)=C(C(O)=O)C(O)=C1CC=C(C)C

InChI Identifier

InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)

InChI Key

CTNFTPUIYFUXBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
P-methoxybenzoic acid or derivatives
Salicylic acid
Salicylic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Benzoic acid or derivatives
Benzoic acid
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Benzoyl
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pigeon pea (FooDB: FOOD00037)

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
logP	4.37	ALOGPS
logP	6.08	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.34 m³·mol⁻¹	ChemAxon
Polarizability	37.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	184.905	32859911
AllCCS	[M+H-H2O]+	181.665	32859911
AllCCS	[M+Na]+	188.768	32859911
AllCCS	[M+NH4]+	187.906	32859911
AllCCS	[M-H]-	185.362	32859911
AllCCS	[M+Na-2H]-	185.356	32859911
AllCCS	[M+HCOO]-	185.506	32859911
DeepCCS	[M+H]+	177.65	30932474
DeepCCS	[M-H]-	175.255	30932474
DeepCCS	[M-2H]-	209.584	30932474
DeepCCS	[M+Na]+	184.954	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 10V, Positive-QTOF	splash10-0006-1059000000-14419dfdc3805108af48	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 20V, Positive-QTOF	splash10-0007-4192000000-c214a6f223967ae06efc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 40V, Positive-QTOF	splash10-0fto-7390000000-2da3d8024dfae0ab516d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 10V, Negative-QTOF	splash10-000j-0069000000-62ed9d6d0ace42a42214	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 20V, Negative-QTOF	splash10-002b-0092000000-dc89de4ca2aaebb9307a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 40V, Negative-QTOF	splash10-004i-2290000000-11d50fef8433616ffa6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 10V, Positive-QTOF	splash10-01bl-0094000000-a6e478f8da9ba40f4101	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 20V, Positive-QTOF	splash10-014i-0092000000-d6cf84ffef5d5aa9b21a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 40V, Positive-QTOF	splash10-0a4l-9881000000-21aecb7e20c41f460dc9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 10V, Negative-QTOF	splash10-000i-0019000000-1115664bb0ab2f7a0442	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 20V, Negative-QTOF	splash10-03ds-0093000000-e29868f6b209be115bf2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid 40V, Negative-QTOF	splash10-000i-0179000000-14dbd6354a0192e06590	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001743

KNApSAcK ID

C00015437

Chemspider ID

16430153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17950432

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid (HMDB0302011)

MOL for HMDB0302011 (3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid)

3D MOL for HMDB0302011 (3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid)

3D SDF for HMDB0302011 (3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid)

3D-SDF for HMDB0302011 (3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid)

PDB for HMDB0302011 (3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid)

3D PDB for HMDB0302011 (3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid)

SMILES for HMDB0302011 (3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid)

INCHI for HMDB0302011 (3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid)

Structure for HMDB0302011 (3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid)

3D Structure for HMDB0302011 (3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra