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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:24:28 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033656

Secondary Accession Numbers

HMDB33656

Metabolite Identification

Common Name

Mulberrofuran A

Description

Mulberrofuran A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Mulberrofuran A has been detected, but not quantified in, fruits and mulberries (Morus). This could make mulberrofuran a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Mulberrofuran A.

Structure

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


  Mrv0541 05061307162D          

 29 31  0  0  0  0            999 V2000
   -4.3409   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.6205    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    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    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
   -1.8659    2.2374    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
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -1.3349    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
    2.0701    1.9354    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
   -1.8659    0.8085    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    1.9354    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
   -0.6284    1.5229    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
   -3.1034    2.9519    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
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  6  2  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 13  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  2  0  0  0  0
 23 14  1  0  0  0  0
 23 18  2  0  0  0  0
 24 15  2  0  0  0  0
 24 21  1  0  0  0  0
 25 12  2  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  4  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
M  END

HMDB0033656
     RDKit          3D
Mulberrofuran A
 57 59  0  0  0  0  0  0  0  0999 V2000
    1.4934   -2.6031   -3.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -1.6220   -2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -2.0775   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.4165   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -3.8544   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -5.2116   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.9083   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.5321   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -0.5718    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.9911    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    0.1343    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    0.3239    2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567    1.5909    2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290    2.6350    2.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    3.9172    2.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    2.4702    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.1968    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    0.7200    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -1.1506   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    0.2716   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.7802   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.4008   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.6448   -2.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    1.8605   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.2073   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    1.6540    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.7972    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.2810    2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.6482    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -2.1070   -3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -3.1815   -3.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -3.3308   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -4.1306   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -5.7065    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -3.2302    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.9860    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646   -0.5525    2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204    1.6956    3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859    4.7288    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    3.3151    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.9357   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.3969   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    0.6175    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.9798   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    0.7437   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.4945   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    1.6270    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    2.9575   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.4802   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.1127   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.7251    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.6480    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    2.1221    2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    0.4785    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.8737    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -1.2598    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -0.9986    0.2323 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 19  3  1  0
 18  9  1  0
 17 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END


  Mrv0541 05061307162D          

 29 31  0  0  0  0            999 V2000
   -4.3409   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.6205    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    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    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
   -1.8659    2.2374    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
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -1.3349    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
    2.0701    1.9354    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
   -1.8659    0.8085    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    1.9354    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
   -0.6284    1.5229    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
   -3.1034    2.9519    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
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  6  2  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 13  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  2  0  0  0  0
 23 14  1  0  0  0  0
 23 18  2  0  0  0  0
 24 15  2  0  0  0  0
 24 21  1  0  0  0  0
 25 12  2  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  4  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033656

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=CC(C2=CC3=C(O2)C=C(O)C=C3)=C1C\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+

> <INCHI_KEY>
MQYYTNPXQXSQGM-CAOOACKPSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.16950491192469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-3-methoxyphenyl}-1-benzofuran-6-ol

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
6.323075067666667

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.375531519001338

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.76634353905054

> <JCHEM_PKA_STRONGEST_BASIC>
-3.066151432481598

> <JCHEM_POLAR_SURFACE_AREA>
62.83

> <JCHEM_REFRACTIVITY>
118.3832

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mulberrofuran A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033656
     RDKit          3D
Mulberrofuran A
 57 59  0  0  0  0  0  0  0  0999 V2000
    1.4934   -2.6031   -3.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -1.6220   -2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -2.0775   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.4165   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -3.8544   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -5.2116   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.9083   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.5321   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -0.5718    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.9911    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    0.1343    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    0.3239    2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567    1.5909    2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290    2.6350    2.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    3.9172    2.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    2.4702    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.1968    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    0.7200    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -1.1506   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    0.2716   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.7802   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.4008   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.6448   -2.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    1.8605   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.2073   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    1.6540    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.7972    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.2810    2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.6482    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -2.1070   -3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -3.1815   -3.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -3.3308   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -4.1306   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -5.7065    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -3.2302    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.9860    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646   -0.5525    2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204    1.6956    3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859    4.7288    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    3.3151    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.9357   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.3969   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    0.6175    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.9798   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    0.7437   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.4945   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    1.6270    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    2.9575   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.4802   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.1127   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.7251    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.6480    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    2.1221    2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    0.4785    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.8737    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -1.2598    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -0.9986    0.2323 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 19  3  1  0
 18  9  1  0
 17 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  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      -8.103  -6.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.103  -3.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -2.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.023  -3.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.793  -5.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.483  -3.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.483  -1.158   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.713   0.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.333  -5.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.713  -2.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.793   5.510   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   28                                                            
CONECT    5    6    7                                                       
CONECT    6    5   16                                                       
CONECT    7    5   17                                                       
CONECT    8   11   17                                                       
CONECT    9   10   18                                                       
CONECT   10    9   19                                                       
CONECT   11    8   21                                                       
CONECT   12   18   25                                                       
CONECT   13   20   22                                                       
CONECT   14   19   23                                                       
CONECT   15   20   24                                                       
CONECT   16    1    2    6                                                  
CONECT   17    3    7    8                                                  
CONECT   18    9   12   23                                                  
CONECT   19   10   14   26                                                  
CONECT   20   13   15   27                                                  
CONECT   21   11   22   24                                                  
CONECT   22   13   21   25                                                  
CONECT   23   14   18   29                                                  
CONECT   24   15   21   28                                                  
CONECT   25   12   22   29                                                  
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28    4   24                                                       
CONECT   29   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0033656
HETATM    1  C1  UNL     1       1.493  -2.603  -3.266  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.658  -1.622  -2.659  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.373  -2.077  -1.863  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.616  -3.416  -1.641  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.646  -3.854  -0.847  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.825  -5.212  -0.675  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.450  -2.908  -0.262  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.253  -1.532  -0.448  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.124  -0.572   0.209  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.206  -0.991   1.003  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.817   0.134   1.471  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.931   0.324   2.296  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.357   1.591   2.629  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.629   2.635   2.106  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.074   3.917   2.452  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.532   2.470   1.293  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.112   1.197   0.964  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.128   0.720   0.230  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.221  -1.151  -1.244  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.924   0.272  -1.503  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.183   0.780  -0.652  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.271   1.401  -1.063  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.458   1.645  -2.516  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.318   1.860  -0.091  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.652   1.207  -0.383  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.699   1.654   0.574  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.337   0.797   1.361  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.375   1.281   2.303  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.003  -0.648   1.291  1.00  0.00           C  
HETATM   30  H1  UNL     1       2.362  -2.107  -3.723  1.00  0.00           H  
HETATM   31  H2  UNL     1       0.897  -3.182  -3.997  1.00  0.00           H  
HETATM   32  H3  UNL     1       1.891  -3.331  -2.531  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.056  -4.131  -2.132  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.357  -5.707   0.095  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.265  -3.230   0.366  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.531  -1.986   1.230  1.00  0.00           H  
HETATM   37  H8  UNL     1      -6.465  -0.553   2.678  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.220   1.696   3.269  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.586   4.729   2.103  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.985   3.315   0.900  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.782   0.936  -1.394  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.643   0.397  -2.603  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.073   0.618   0.421  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.501   1.980  -2.963  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.886   0.744  -2.990  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.205   2.494  -2.627  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.059   1.627   0.940  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.424   2.958  -0.189  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.994   1.480  -1.418  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.519   0.113  -0.334  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.944   2.725   0.627  1.00  0.00           H  
HETATM   52  H23 UNL     1       7.283   1.648   1.750  1.00  0.00           H  
HETATM   53  H24 UNL     1       6.011   2.122   2.943  1.00  0.00           H  
HETATM   54  H25 UNL     1       6.720   0.479   2.979  1.00  0.00           H  
HETATM   55  H26 UNL     1       3.973  -0.874   1.605  1.00  0.00           H  
HETATM   56  H27 UNL     1       5.677  -1.260   1.933  1.00  0.00           H  
HETATM   57  H28 UNL     1       5.130  -0.999   0.232  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   33
CONECT    5    6    7    7
CONECT    6   34
CONECT    7    8   35
CONECT    8    9   19   19
CONECT    9   10   10   18
CONECT   10   11   36
CONECT   11   12   12   17
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   16
CONECT   15   39
CONECT   16   17   17   40
CONECT   17   18
CONECT   19   20
CONECT   20   21   41   42
CONECT   21   22   22   43
CONECT   22   23   24
CONECT   23   44   45   46
CONECT   24   25   47   48
CONECT   25   26   49   50
CONECT   26   27   27   51
CONECT   27   28   29
CONECT   28   52   53   54
CONECT   29   55   56   57
END

HMDB0033656
     RDKit          3D
Mulberrofuran A
 57 59  0  0  0  0  0  0  0  0999 V2000
    1.4934   -2.6031   -3.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -1.6220   -2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -2.0775   -1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.4165   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -3.8544   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -5.2116   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.9083   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.5321   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -0.5718    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.9911    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    0.1343    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    0.3239    2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567    1.5909    2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290    2.6350    2.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    3.9172    2.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    2.4702    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.1968    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    0.7200    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -1.1506   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    0.2716   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.7802   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.4008   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.6448   -2.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    1.8605   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.2073   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    1.6540    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.7972    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    1.2810    2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.6482    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -2.1070   -3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -3.1815   -3.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -3.3308   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -4.1306   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -5.7065    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -3.2302    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.9860    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646   -0.5525    2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204    1.6956    3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859    4.7288    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    3.3151    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.9357   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.3969   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    0.6175    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.9798   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    0.7437   -2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.4945   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    1.6270    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    2.9575   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.4802   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.1127   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.7251    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.6480    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    2.1221    2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    0.4785    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.8737    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -1.2598    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -0.9986    0.2323 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 19  3  1  0
 18  9  1  0
 17 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₄

Average Molecular Weight

392.4874

Monoisotopic Molecular Weight

392.198759384

IUPAC Name

2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-3-methoxyphenyl}-1-benzofuran-6-ol

Traditional Name

mulberrofuran A

CAS Registry Number

68978-04-1

SMILES

COC1=CC(O)=CC(C2=CC3=C(O2)C=C(O)C=C3)=C1C\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+

InChI Key

MQYYTNPXQXSQGM-CAOOACKPSA-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
2-phenylbenzofuran
Phenylbenzofuran
Aromatic monoterpenoid
Bicyclic monoterpenoid
Methoxyphenol
Monoterpenoid
Benzofuran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

1-benzofurans (CHEBI:7017 )
2-Arylbenzofurans (C08846 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033656)

Cellular substructure

Extracellular (HMDB: HMDB0033656)
Membrane (HMDB: HMDB0033656)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033656)

Source

Endogenous

Endogenous (HMDB: HMDB0033656)

Plant

Plant (HMDB: HMDB0033656)

Exogenous

Food

Food (HMDB: HMDB0033656)

Fruit

Berry

Mulberry (FooDB: FOOD00116)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0033656)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033656)

Nutrient

Nutrient (HMDB: HMDB0033656)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033656)

Emulsifier (HMDB: HMDB0033656)

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	0.0017 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	0.012 g/L	ALOGPS
logP	6.2	ALOGPS
logP	6.32	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.38 m³·mol⁻¹	ChemAxon
Polarizability	45.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	195.612	31661259
DarkChem	[M-H]-	195.845	31661259
DeepCCS	[M+H]+	200.989	30932474
DeepCCS	[M-H]-	198.627	30932474
DeepCCS	[M-2H]-	232.457	30932474
DeepCCS	[M+Na]+	207.497	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	197.9	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.1	32859911
AllCCS	[M-H]-	195.6	32859911
AllCCS	[M+Na-2H]-	195.6	32859911
AllCCS	[M+HCOO]-	195.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mulberrofuran A	COC1=CC(O)=CC(C2=CC3=C(O2)C=C(O)C=C3)=C1C\C=C(/C)CCC=C(C)C	4990.1	Standard polar	33892256
Mulberrofuran A	COC1=CC(O)=CC(C2=CC3=C(O2)C=C(O)C=C3)=C1C\C=C(/C)CCC=C(C)C	3263.8	Standard non polar	33892256
Mulberrofuran A	COC1=CC(O)=CC(C2=CC3=C(O2)C=C(O)C=C3)=C1C\C=C(/C)CCC=C(C)C	3529.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mulberrofuran A,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC(C2=CC3=CC=C(O)C=C3O2)=C1C/C=C(\C)CCC=C(C)C	3357.3	Semi standard non polar	33892256
Mulberrofuran A,1TMS,isomer #2	COC1=CC(O)=CC(C2=CC3=CC=C(O[Si](C)(C)C)C=C3O2)=C1C/C=C(\C)CCC=C(C)C	3344.8	Semi standard non polar	33892256
Mulberrofuran A,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC(C2=CC3=CC=C(O[Si](C)(C)C)C=C3O2)=C1C/C=C(\C)CCC=C(C)C	3307.1	Semi standard non polar	33892256
Mulberrofuran A,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2=CC3=CC=C(O)C=C3O2)=C1C/C=C(\C)CCC=C(C)C	3612.8	Semi standard non polar	33892256
Mulberrofuran A,1TBDMS,isomer #2	COC1=CC(O)=CC(C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=C1C/C=C(\C)CCC=C(C)C	3587.2	Semi standard non polar	33892256
Mulberrofuran A,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=C1C/C=C(\C)CCC=C(C)C	3753.4	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 - Mulberrofuran A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-4339000000-abb33e305cc62d476392	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran A GC-MS (2 TMS) - 70eV, Positive	splash10-00di-4100890000-09dae152df47210c69b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran A 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 - Mulberrofuran A 10V, Positive-QTOF	splash10-0006-0119000000-de3bf6ae9e2953bc0d03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 20V, Positive-QTOF	splash10-01b9-5769000000-75b9e1140fe40eeaab26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 40V, Positive-QTOF	splash10-014i-9411000000-9073c9bf5fc662ea5dec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 10V, Negative-QTOF	splash10-0006-0009000000-6be0e68188deb9e2ba04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 20V, Negative-QTOF	splash10-0006-0009000000-b9107aa838eb85632379	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 40V, Negative-QTOF	splash10-0a4i-3859000000-276a6d731ebb2efb9306	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 10V, Positive-QTOF	splash10-0006-0029000000-0f0442ae77a01f044b1e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 20V, Positive-QTOF	splash10-014i-2197000000-3562e8e2bd1f6ea7069b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 40V, Positive-QTOF	splash10-014i-4091000000-59461e3b7c7a09ec6364	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 10V, Negative-QTOF	splash10-0006-0009000000-fc8307e58aa68e585da3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 20V, Negative-QTOF	splash10-0006-0049000000-cecd9e28008470420ddb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran A 40V, Negative-QTOF	splash10-052r-0339000000-56a7bed76d57446a97dd	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

5281332

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1837431

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 Mulberrofuran A (HMDB0033656)

MOL for HMDB0033656 (Mulberrofuran A)

3D MOL for HMDB0033656 (Mulberrofuran A)

3D SDF for HMDB0033656 (Mulberrofuran A)

3D-SDF for HMDB0033656 (Mulberrofuran A)

PDB for HMDB0033656 (Mulberrofuran A)

3D PDB for HMDB0033656 (Mulberrofuran A)

SMILES for HMDB0033656 (Mulberrofuran A)

INCHI for HMDB0033656 (Mulberrofuran A)

Structure for HMDB0033656 (Mulberrofuran A)

3D Structure for HMDB0033656 (Mulberrofuran A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra