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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:56:52 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041276

Secondary Accession Numbers

HMDB41276

Metabolite Identification

Common Name

(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol

Description

(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, green vegetables, and robusta coffees (Coffea canephora). This could make (7'X,8'X)-4,7'-epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol.

Structure

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


  Mrv0541 05061312322D          

 26 28  0  0  0  0            999 V2000
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24  1  1  0  0  0  0
 24 17  1  0  0  0  0
 25  2  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0041276
     RDKit          3D
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.2769    2.5253   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062    1.6882   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.5920    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    0.2697    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -0.8109    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -1.1175    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -1.0518   -0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.7388   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -0.8495   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.3769   -2.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -1.5026   -3.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.4563   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    0.0606    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    0.6306    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755    1.2138    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    1.4366   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    2.8621   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.1704    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -0.2181    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.1957    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.8142    2.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -2.0400    2.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.5623    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -1.2610    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -0.1747    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    0.1369    0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    1.9734   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    3.2951   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    3.0640   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.8722   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.1743    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -1.9129   -4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -2.2187   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.5176   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   -0.6516   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    0.5548    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364    1.5570    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110    1.0052   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    1.1184   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    3.3292   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.5769    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    0.8360    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -0.1729    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -1.0077    3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.2529    3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -2.4004    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -1.8721    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836   -0.4172    1.3461 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  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  1  0
 19  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END


  Mrv0541 05061312322D          

 26 28  0  0  0  0            999 V2000
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24  1  1  0  0  0  0
 24 17  1  0  0  0  0
 25  2  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041276

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3-

> <INCHI_KEY>
KUSXBOZNRPQEON-ARJAWSKDSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.97173892734768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(hydroxymethyl)-5-[(1Z)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.833212233666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.054653385070122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.909971414006048

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5263668565019746

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
98.4569

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(hydroxymethyl)-5-[(1Z)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041276
     RDKit          3D
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.2769    2.5253   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062    1.6882   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.5920    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    0.2697    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -0.8109    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -1.1175    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -1.0518   -0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.7388   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -0.8495   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.3769   -2.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -1.5026   -3.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.4563   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    0.0606    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    0.6306    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755    1.2138    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    1.4366   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    2.8621   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.1704    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -0.2181    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.1957    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.8142    2.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -2.0400    2.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.5623    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -1.2610    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -0.1747    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    0.1369    0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    1.9734   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    3.2951   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    3.0640   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.8722   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.1743    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -1.9129   -4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -2.2187   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.5176   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   -0.6516   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    0.5548    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364    1.5570    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110    1.0052   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    1.1184   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    3.3292   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.5769    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    0.8360    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -0.1729    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -1.0077    3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.2529    3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -2.4004    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -1.8721    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836   -0.4172    1.3461 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  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  1  0
 19  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  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      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.250  -0.188   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3    4    7                                                       
CONECT    4    3   12                                                       
CONECT    5    6   13                                                       
CONECT    6    5   16                                                       
CONECT    7    3   21                                                       
CONECT    8   12   14                                                       
CONECT    9   12   18                                                       
CONECT   10   13   17                                                       
CONECT   11   15   22                                                       
CONECT   12    4    8    9                                                  
CONECT   13    5   10   19                                                  
CONECT   14    8   15   20                                                  
CONECT   15   11   14   19                                                  
CONECT   16    6   17   23                                                  
CONECT   17   10   16   24                                                  
CONECT   18    9   20   25                                                  
CONECT   19   13   15   26                                                  
CONECT   20   14   18   26                                                  
CONECT   21    7                                                            
CONECT   22   11                                                            
CONECT   23   16                                                            
CONECT   24    1   17                                                       
CONECT   25    2   18                                                       
CONECT   26   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0041276
HETATM    1  C1  UNL     1       4.277   2.525  -1.399  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.106   1.688  -0.633  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.605   0.592   0.081  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.254   0.270   0.073  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.780  -0.811   0.780  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.360  -1.117   0.747  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.805  -1.052  -0.575  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.545  -0.739  -0.483  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.611  -0.850  -1.363  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.342  -1.377  -2.618  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.402  -1.503  -3.534  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.911  -0.456  -1.032  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.172   0.061   0.189  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.402   0.631   0.665  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.375   1.214   0.036  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.402   1.437  -1.401  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.515   2.862  -1.643  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.086   0.170   1.084  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.808  -0.218   0.757  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.485  -0.196   1.526  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.200  -0.814   2.869  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.445  -2.040   2.708  1.00  0.00           O  
HETATM   23  C18 UNL     1       3.663  -1.562   1.493  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.032  -1.261   1.520  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.491  -0.175   0.806  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.847   0.137   0.823  1.00  0.00           O  
HETATM   27  H1  UNL     1       3.484   1.973  -1.944  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.747   3.295  -0.774  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.924   3.064  -2.150  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.560   0.872  -0.496  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.223  -2.174   1.071  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.071  -1.913  -4.505  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.171  -2.219  -3.149  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.923  -0.518  -3.656  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.702  -0.652  -1.775  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.570   0.555   1.795  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.236   1.557   0.665  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.311   1.005  -1.848  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.529   1.118  -1.949  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.110   3.329  -0.882  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.226   0.577   2.088  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.813   0.836   1.572  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.481  -0.173   3.476  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.138  -1.008   3.422  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.962  -2.253   3.538  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.317  -2.400   2.046  1.00  0.00           H  
HETATM   47  H21 UNL     1       5.714  -1.872   2.093  1.00  0.00           H  
HETATM   48  H22 UNL     1       7.484  -0.417   1.346  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7   20   31
CONECT    7    8
CONECT    8    9    9   19
CONECT    9   10   12
CONECT   10   11
CONECT   11   32   33   34
CONECT   12   13   13   35
CONECT   13   14   18
CONECT   14   15   15   36
CONECT   15   16   37
CONECT   16   17   38   39
CONECT   17   40
CONECT   18   19   19   41
CONECT   19   20
CONECT   20   21   42
CONECT   21   22   43   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26
CONECT   26   48
END

HMDB0041276
     RDKit          3D
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.2769    2.5253   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062    1.6882   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.5920    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    0.2697    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -0.8109    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -1.1175    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -1.0518   -0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.7388   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -0.8495   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.3769   -2.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -1.5026   -3.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.4563   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    0.0606    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    0.6306    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755    1.2138    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    1.4366   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    2.8621   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.1704    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -0.2181    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.1957    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.8142    2.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -2.0400    2.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.5623    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -1.2610    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908   -0.1747    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    0.1369    0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    1.9734   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    3.2951   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    3.0640   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.8722   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.1743    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -1.9129   -4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -2.2187   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.5176   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   -0.6516   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    0.5548    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364    1.5570    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110    1.0052   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    1.1184   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    3.3292   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.5769    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    0.8360    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -0.1729    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -1.0077    3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.2529    3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -2.4004    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -1.8721    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836   -0.4172    1.3461 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  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  1  0
 19  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₆

Average Molecular Weight

358.3851

Monoisotopic Molecular Weight

358.141638436

IUPAC Name

4-[3-(hydroxymethyl)-5-[(1Z)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

Traditional Name

4-[3-(hydroxymethyl)-5-[(1Z)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3-

InChI Key

KUSXBOZNRPQEON-ARJAWSKDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Methoxyphenol
Coumaran
Benzofuran
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041276)
Cytoplasm (HMDB: HMDB0041276)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041276)

Source

Exogenous

Food

Food (HMDB: HMDB0041276)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0041276)
Coffea (HMDB: HMDB0041276)

Not Available

Nutrient (HMDB: HMDB0041276)

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
Water Solubility	0.044 g/L	ALOGPS
logP	2.28	ALOGPS
logP	1.83	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.46 m³·mol⁻¹	ChemAxon
Polarizability	37.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.921	31661259
DarkChem	[M-H]-	181.873	31661259
DeepCCS	[M+H]+	184.385	30932474
DeepCCS	[M-H]-	182.028	30932474
DeepCCS	[M-2H]-	216.269	30932474
DeepCCS	[M+Na]+	191.497	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.0	32859911
AllCCS	[M+NH4]+	190.0	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol	COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(O)C=C1	4346.6	Standard polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol	COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(O)C=C1	3147.8	Standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol	COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(O)C=C1	3305.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,1TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1O	3236.3	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,1TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1O	3212.4	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,1TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1O[Si](C)(C)C	3222.3	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,2TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O	3162.9	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,2TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C	3204.1	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,2TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3175.8	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,3TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3133.6	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,1TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O	3475.4	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,1TBDMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	3466.7	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,1TBDMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	3473.9	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,2TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	3651.4	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,2TBDMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	3672.4	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,2TBDMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3656.2	Semi standard non polar	33892256
(7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol,3TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3836.0	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 - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-0109000000-2bbcb76286e826ebd3af	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol GC-MS (3 TMS) - 70eV, Positive	splash10-0bt9-3000290000-47b7b1d0d5394beb2228	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 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 - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 10V, Positive-QTOF	splash10-052f-0009000000-122b0b8c17fca809102d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 20V, Positive-QTOF	splash10-006x-1219000000-6df6b94e734c3919956d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 40V, Positive-QTOF	splash10-0pi9-0910000000-0946685269d4b142ae2a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 10V, Negative-QTOF	splash10-0a4i-0009000000-e10df63170e4461926f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 20V, Negative-QTOF	splash10-08i0-0019000000-86fd845cf9467a9bdaed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 40V, Negative-QTOF	splash10-03di-0597000000-99f2c894904d2a629ced	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 10V, Negative-QTOF	splash10-0a4i-0009000000-ed8c7ebe000c2d7a9ea1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 20V, Negative-QTOF	splash10-08fr-0029000000-73e976f9a052e7a1c639	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 40V, Negative-QTOF	splash10-0aor-0379000000-8a6c2cca652c3b6a7f0f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 10V, Positive-QTOF	splash10-0a4l-0009000000-0463a29e7460445a45ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 20V, Positive-QTOF	splash10-08fu-0019000000-ca44df6a478b69990e0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol 40V, Positive-QTOF	splash10-03di-0259000000-d5d1d2cfd2d3249ef043	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB021188

KNApSAcK ID

Not Available

Chemspider ID

35015142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753094

PDB ID

Not Available

ChEBI ID

175608

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

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

Showing metabocard for (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol (HMDB0041276)

MOL for HMDB0041276 ((7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol)

3D MOL for HMDB0041276 ((7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol)

3D SDF for HMDB0041276 ((7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol)

3D-SDF for HMDB0041276 ((7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol)

PDB for HMDB0041276 ((7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol)

3D PDB for HMDB0041276 ((7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol)

SMILES for HMDB0041276 ((7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol)

INCHI for HMDB0041276 ((7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol)

Structure for HMDB0041276 ((7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol)

3D Structure for HMDB0041276 ((7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra