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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:54:12 UTC

Update Date

2022-03-07 02:56:12 UTC

HMDB ID

HMDB0039439

Secondary Accession Numbers

HMDB39439

Metabolite Identification

Common Name

6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid

Description

6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 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. 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid has been detected, but not quantified in, pigeon peas (Cajanus cajan) and pulses. This could make 6-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid.

Structure

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


  Mrv0541 05061311092D          

 25 26  0  0  0  0            999 V2000
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    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
    5.0013    1.2375    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    2.0625    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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
M  END

HMDB0039439
     RDKit          3D
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid
 47 48  0  0  0  0  0  0  0  0999 V2000
    4.3132   -2.3369    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -1.3559    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -1.6958    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -2.9825    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -3.4030    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -4.6999   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -2.4819    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -2.9411    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -2.2214    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -4.3064    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.1777    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.0917    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    0.0567   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    1.1722   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    2.2229    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    3.2615    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    3.2637   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876    2.2309   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    1.2058   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -0.7848    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.6095    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    1.2427   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    1.8523   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    2.4362   -1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686    2.0518    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -2.8761   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -3.1254    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -1.8750    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -3.7180    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -5.2343   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -4.6054   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    0.7013    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -0.6841   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    2.2743    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    4.0770    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    4.0914   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377    2.1946   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.3887   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1874    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.6478    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    1.1748   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    3.5396   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    2.2530   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    2.0472   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    2.9371    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.3092    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    1.1677    1.0815 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 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
 19 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
M  END


  Mrv0541 05061311092D          

 25 26  0  0  0  0            999 V2000
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    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
    5.0013    1.2375    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    2.0625    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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039439

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/b12-10+

> <INCHI_KEY>
DFMCTODOEICLEB-ZRDIBKRKSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.397

> <EXACT_MASS>
338.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14532879501502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylethenyl]benzoic acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.888000171333334

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.522541216928534

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.783344210606073

> <JCHEM_PKA_STRONGEST_BASIC>
-4.868914864251974

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
101.45589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylethenyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039439
     RDKit          3D
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid
 47 48  0  0  0  0  0  0  0  0999 V2000
    4.3132   -2.3369    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -1.3559    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -1.6958    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -2.9825    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -3.4030    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -4.6999   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -2.4819    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -2.9411    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -2.2214    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -4.3064    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.1777    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.0917    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    0.0567   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    1.1722   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    2.2229    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    3.2615    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    3.2637   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876    2.2309   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    1.2058   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -0.7848    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.6095    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    1.2427   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    1.8523   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    2.4362   -1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686    2.0518    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -2.8761   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -3.1254    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -1.8750    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -3.7180    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -5.2343   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -4.6054   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    0.7013    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -0.6841   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    2.2743    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    4.0770    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    4.0914   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377    2.1946   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.3887   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1874    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.6478    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    1.1748   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    3.5396   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    2.2530   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    2.0472   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    2.9371    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.3092    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    1.1677    1.0815 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 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
 19 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   25                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   11   14                                                       
CONECT   10   12   15                                                       
CONECT   11    9   16                                                       
CONECT   12   10   17                                                       
CONECT   13   18   19                                                       
CONECT   14    1    2    9                                                  
CONECT   15    7    8   10                                                  
CONECT   16   11   17   19                                                  
CONECT   17   12   16   20                                                  
CONECT   18   13   20   22                                                  
CONECT   19   13   16   25                                                  
CONECT   20   17   18   21                                                  
CONECT   21   20   23   24                                                  
CONECT   22   18                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    3   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0039439
HETATM    1  C1  UNL     1       4.313  -2.337   0.341  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.308  -1.356   0.504  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.966  -1.696   0.394  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.621  -2.982   0.126  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.274  -3.403   0.004  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.066  -4.700  -0.265  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.758  -2.482   0.161  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.141  -2.941   0.196  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.148  -2.221   0.338  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.474  -4.306   0.067  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.414  -1.178   0.422  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.371  -0.092   0.331  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.342   0.057  -0.539  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.281   1.172  -0.572  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.259   2.223   0.313  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.176   3.261   0.241  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.145   3.264  -0.735  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.188   2.231  -1.627  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.279   1.206  -1.552  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.947  -0.785   0.543  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.337   0.610   0.817  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.806   1.243  -0.444  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.945   1.852  -0.610  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.264   2.436  -1.956  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.969   2.052   0.436  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.202  -2.876  -0.640  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.273  -3.125   1.122  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.306  -1.875   0.340  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.419  -3.718   0.002  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.688  -5.234  -0.407  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.241  -4.605  -0.531  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.316   0.701   1.087  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.409  -0.684  -1.347  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.523   2.274   1.098  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.116   4.077   0.971  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.856   4.091  -0.774  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.938   2.195  -2.415  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.312   0.389  -2.257  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.470   1.187   1.144  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.145   0.648   1.596  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.109   1.175  -1.294  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.110   3.540  -1.846  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.327   2.253  -2.178  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.609   2.047  -2.748  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.612   2.937   1.044  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.962   2.309   0.008  1.00  0.00           H  
HETATM   47  H22 UNL     1       4.016   1.168   1.082  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    7    7
CONECT    6   30
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   31
CONECT   11   12   20   20
CONECT   12   13   13   32
CONECT   13   14   33
CONECT   14   15   15   19
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   38
CONECT   20   21
CONECT   21   22   39   40
CONECT   22   23   23   41
CONECT   23   24   25
CONECT   24   42   43   44
CONECT   25   45   46   47
END

HMDB0039439
     RDKit          3D
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid
 47 48  0  0  0  0  0  0  0  0999 V2000
    4.3132   -2.3369    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -1.3559    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -1.6958    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -2.9825    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -3.4030    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -4.6999   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -2.4819    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -2.9411    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -2.2214    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -4.3064    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.1777    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.0917    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    0.0567   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    1.1722   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    2.2229    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    3.2615    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    3.2637   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876    2.2309   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    1.2058   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -0.7848    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.6095    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    1.2427   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    1.8523   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    2.4362   -1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686    2.0518    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -2.8761   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -3.1254    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -1.8750    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -3.7180    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -5.2343   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -4.6054   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    0.7013    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -0.6841   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    2.2743    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    4.0770    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    4.0914   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377    2.1946   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.3887   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1874    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.6478    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    1.1748   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    3.5396   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    2.2530   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    2.0472   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    2.9371    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.3092    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    1.1677    1.0815 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 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
 19 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(e)-2-phenylvinyl]benzoic acid	ChEBI
6-Hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(e)-2-phenylvinyl]benzoate	Generator
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoate	Generator
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid	HMDB
6-Hydroxy-4-methoxy-3-prenyl-2-styrylbenzoic acid	HMDB
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₂O₄

Average Molecular Weight

338.397

Monoisotopic Molecular Weight

338.151809192

IUPAC Name

6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylethenyl]benzoic acid

Traditional Name

6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylethenyl]benzoic acid

CAS Registry Number

87402-83-3

SMILES

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

InChI Identifier

InChI=1S/C21H22O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/b12-10+

InChI Key

DFMCTODOEICLEB-ZRDIBKRKSA-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
Methoxyphenol
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Phenol ether
Anisole
Styrene
Benzoyl
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

stilbenoid (CHEBI:28152 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C10264 )
Stilbenes (C10264 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090009 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	144 - 146 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.085 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0048 g/L	ALOGPS
logP	4.96	ALOGPS
logP	5.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.78	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	6	ChemAxon
Refractivity	101.46 m³·mol⁻¹	ChemAxon
Polarizability	37.15 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
DeepCCS	[M+H]+	181.385	30932474
DeepCCS	[M-H]-	178.953	30932474
DeepCCS	[M-2H]-	213.444	30932474
DeepCCS	[M+Na]+	188.546	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	178.7	32859911
AllCCS	[M+NH4]+	185.1	32859911
AllCCS	[M+Na]+	186.0	32859911
AllCCS	[M-H]-	184.0	32859911
AllCCS	[M+Na-2H]-	183.7	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.36 minutes	32390414
Predicted by Siyang on May 30, 2022	17.9059 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3112.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	487.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	230.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	812.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	887.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1666.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	688.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1575.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	505.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	550.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	265.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	346.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid	COC1=CC(O)=C(C(O)=O)C(\C=C\C2=CC=CC=C2)=C1CC=C(C)C	4474.5	Standard polar	33892256
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid	COC1=CC(O)=C(C(O)=O)C(\C=C\C2=CC=CC=C2)=C1CC=C(C)C	2754.5	Standard non polar	33892256
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid	COC1=CC(O)=C(C(O)=O)C(\C=C\C2=CC=CC=C2)=C1CC=C(C)C	2976.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)O)C(/C=C/C2=CC=CC=C2)=C1CC=C(C)C	2861.1	Semi standard non polar	33892256
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid,1TMS,isomer #2	COC1=CC(O)=C(C(=O)O[Si](C)(C)C)C(/C=C/C2=CC=CC=C2)=C1CC=C(C)C	2835.9	Semi standard non polar	33892256
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(/C=C/C2=CC=CC=C2)=C1CC=C(C)C	2846.0	Semi standard non polar	33892256
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)C(/C=C/C2=CC=CC=C2)=C1CC=C(C)C	3104.0	Semi standard non polar	33892256
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid,1TBDMS,isomer #2	COC1=CC(O)=C(C(=O)O[Si](C)(C)C(C)(C)C)C(/C=C/C2=CC=CC=C2)=C1CC=C(C)C	3090.4	Semi standard non polar	33892256
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)C(/C=C/C2=CC=CC=C2)=C1CC=C(C)C	3298.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3097000000-2971bcd0ac2a03b3b838	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2003900000-403ce4e0906d6d5dd85c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 10V, Positive-QTOF	splash10-0079-1059000000-b74308645da25adf6d15	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 20V, Positive-QTOF	splash10-0fdx-2092000000-60137e31b4a67b647296	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 40V, Positive-QTOF	splash10-0frl-3290000000-6bc3482358e1aa9fbffd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 10V, Negative-QTOF	splash10-000l-0069000000-c9d529914e528f4a16ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 20V, Negative-QTOF	splash10-002f-0092000000-faa67baca0be5f43e754	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 40V, Negative-QTOF	splash10-05dj-1190000000-17b90e49b1e3534c38e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 10V, Positive-QTOF	splash10-0080-0059000000-57a0009732eaee9b3248	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 20V, Positive-QTOF	splash10-000i-0092000000-23eb400e4d8ebf915630	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 40V, Positive-QTOF	splash10-0udu-1391000000-98852e85400beaa3a166	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 10V, Negative-QTOF	splash10-00kr-0019000000-9937f6b0fb709b4730b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 20V, Negative-QTOF	splash10-002o-0094000000-5542376717ec825c7f72	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid 40V, Negative-QTOF	splash10-01rg-1190000000-9c0ccf7a7250b9999a77	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281715

PDB ID

Not Available

ChEBI ID

28152

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1877381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid (HMDB0039439)

MOL for HMDB0039439 (6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid)

3D MOL for HMDB0039439 (6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid)

3D SDF for HMDB0039439 (6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid)

3D-SDF for HMDB0039439 (6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid)

PDB for HMDB0039439 (6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid)

3D PDB for HMDB0039439 (6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid)

SMILES for HMDB0039439 (6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid)

INCHI for HMDB0039439 (6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid)

Structure for HMDB0039439 (6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid)

3D Structure for HMDB0039439 (6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra