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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:58:09 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041299

Secondary Accession Numbers

HMDB41299

Metabolite Identification

Common Name

omega-Hydroxymoracin N

Description

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

Structure

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

HMDB0041299
     RDKit          3D
omega-Hydroxymoracin N
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.8064   -1.6080    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -0.6002   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -0.9058   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -0.0192   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.3024   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -0.2703   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    0.0045   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -0.4328   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.2311   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    0.0940    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    0.7897    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    0.6623    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9894    1.3807    2.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463   -0.1811    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304   -0.8806   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119   -1.7257   -1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -0.7416   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.0034    0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    0.9188    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.5238    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.2101    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    1.7898    0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    0.6711   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601    0.4639   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -2.3530   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -1.1266    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -2.0503    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -1.8899   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -0.6150   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.9164   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.9860   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -1.1413   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    1.4607    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848    0.8774    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0393   -0.2753    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4369   -2.2634   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243   -1.3040   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    2.2347    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    2.4622    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    1.1259    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    1.4546   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -0.2073   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  2 23  1  0
 23 24  1  0
 21  5  1  0
 19  7  2  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
M  END


  Mrv0541 05061312332D          

 24 26  0  0  0  0            999 V2000
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    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
    1.3556    0.6979    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
   -1.8659    2.2374    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
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    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
    0.6411    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
   -2.6909    0.8085    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
    2.0701    1.9354    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
    4.2135    0.6979    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
   -3.1034    2.9519    0.0000 O   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
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  2  0  0  0  0
 16  6  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  2  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041299

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C\CC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O5/c1-11(10-20)2-3-12-4-13-7-18(24-19(13)9-17(12)23)14-5-15(21)8-16(22)6-14/h2,4-9,20-23H,3,10H2,1H3/b11-2-

> <INCHI_KEY>
GPKLNIVEGYWQJZ-FUQNDXKWSA-N

> <FORMULA>
C19H18O5

> <MOLECULAR_WEIGHT>
326.3432

> <EXACT_MASS>
326.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84927122473772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{6-hydroxy-5-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.2366955799999992

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.963724292910792

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.289069619037733

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725800693506362

> <JCHEM_POLAR_SURFACE_AREA>
94.06

> <JCHEM_REFRACTIVITY>
91.873

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{6-hydroxy-5-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041299
     RDKit          3D
omega-Hydroxymoracin N
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.8064   -1.6080    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -0.6002   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -0.9058   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -0.0192   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.3024   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -0.2703   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    0.0045   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -0.4328   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.2311   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    0.0940    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    0.7897    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    0.6623    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9894    1.3807    2.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463   -0.1811    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304   -0.8806   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119   -1.7257   -1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -0.7416   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.0034    0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    0.9188    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.5238    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.2101    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    1.7898    0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    0.6711   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601    0.4639   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -2.3530   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -1.1266    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -2.0503    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -1.8899   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -0.6150   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.9164   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.9860   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -1.1413   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    1.4607    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848    0.8774    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0393   -0.2753    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4369   -2.2634   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243   -1.3040   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    2.2347    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    2.4622    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    1.1259    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    1.4546   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -0.2073   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  2 23  1  0
 23 24  1  0
 21  5  1  0
 19  7  2  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  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       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.531  -1.007   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       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.865   1.303   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.793   5.510   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    3   11                                                       
CONECT    3    2   12                                                       
CONECT    4   12   13                                                       
CONECT    5   14   15                                                       
CONECT    6   14   16                                                       
CONECT    7   13   18                                                       
CONECT    8   15   16                                                       
CONECT    9   17   19                                                       
CONECT   10   11   20                                                       
CONECT   11    1    2   10                                                  
CONECT   12    3    4   17                                                  
CONECT   13    4    7   19                                                  
CONECT   14    5    6   18                                                  
CONECT   15    5    8   21                                                  
CONECT   16    6    8   22                                                  
CONECT   17    9   12   23                                                  
CONECT   18    7   14   24                                                  
CONECT   19    9   13   24                                                  
CONECT   20   10                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0041299
HETATM    1  C1  UNL     1       5.806  -1.608   0.693  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.068  -0.600  -0.161  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.887  -0.906  -0.601  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.072  -0.019  -1.437  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.772   0.302  -0.822  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.590  -0.270  -1.240  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.628   0.005  -0.701  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.908  -0.433  -0.950  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.711   0.231  -0.053  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.179   0.094   0.070  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.885   0.790   1.012  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.266   0.662   1.119  1.00  0.00           C  
HETATM   13  O1  UNL     1      -6.989   1.381   2.091  1.00  0.00           O  
HETATM   14  C13 UNL     1      -6.946  -0.181   0.261  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.230  -0.881  -0.687  1.00  0.00           C  
HETATM   16  O2  UNL     1      -6.912  -1.726  -1.547  1.00  0.00           O  
HETATM   17  C15 UNL     1      -4.867  -0.742  -0.778  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.948   1.003   0.670  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.685   0.919   0.337  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.472   1.524   0.797  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.681   1.210   0.215  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.868   1.790   0.640  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.748   0.671  -0.425  1.00  0.00           C  
HETATM   24  O5  UNL     1       6.960   0.464  -1.107  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.203  -2.353  -0.023  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.630  -1.127   1.240  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.130  -2.050   1.454  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.453  -1.890  -0.342  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.809  -0.615  -2.378  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.530   0.916  -1.755  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.632  -0.986  -2.050  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.272  -1.141  -1.676  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.366   1.461   1.699  1.00  0.00           H  
HETATM   34  H10 UNL     1      -7.085   0.877   2.979  1.00  0.00           H  
HETATM   35  H11 UNL     1      -8.039  -0.275   0.353  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.437  -2.263  -2.264  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.324  -1.304  -1.536  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.439   2.235   1.599  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.893   2.462   1.390  1.00  0.00           H  
HETATM   40  H16 UNL     1       6.084   1.126   0.565  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.129   1.455  -0.873  1.00  0.00           H  
HETATM   42  H18 UNL     1       6.823  -0.207  -1.824  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   23
CONECT    3    4   28
CONECT    4    5   29   30
CONECT    5    6    6   21
CONECT    6    7   31
CONECT    7    8   19   19
CONECT    8    9    9   32
CONECT    9   10   18
CONECT   10   11   11   17
CONECT   11   12   33
CONECT   12   13   14   14
CONECT   13   34
CONECT   14   15   35
CONECT   15   16   17   17
CONECT   16   36
CONECT   17   37
CONECT   18   19
CONECT   19   20
CONECT   20   21   21   38
CONECT   21   22
CONECT   22   39
CONECT   23   24   40   41
CONECT   24   42
END

HMDB0041299
     RDKit          3D
omega-Hydroxymoracin N
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.8064   -1.6080    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -0.6002   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -0.9058   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -0.0192   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.3024   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -0.2703   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    0.0045   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -0.4328   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.2311   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    0.0940    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    0.7897    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    0.6623    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9894    1.3807    2.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463   -0.1811    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304   -0.8806   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119   -1.7257   -1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -0.7416   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.0034    0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    0.9188    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.5238    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.2101    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    1.7898    0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    0.6711   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601    0.4639   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -2.3530   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -1.1266    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -2.0503    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -1.8899   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -0.6150   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.9164   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.9860   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -1.1413   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    1.4607    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848    0.8774    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0393   -0.2753    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4369   -2.2634   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243   -1.3040   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    2.2347    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    2.4622    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    1.1259    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    1.4546   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -0.2073   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  2 23  1  0
 23 24  1  0
 21  5  1  0
 19  7  2  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4,5-dichloro-6-oxo-1(6H)-Pyridazinyl)-2-oxoacetamide	HMDB
5,3',5'-Trihydroxy-6-(4-hydroxy0-3-methyl-2(e)-butenyl)-2-arylbenzofuran	HMDB
W-Hydroxymoracin N	HMDB

Chemical Formula

C₁₉H₁₈O₅

Average Molecular Weight

326.3432

Monoisotopic Molecular Weight

326.115423686

IUPAC Name

5-{6-hydroxy-5-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol

Traditional Name

5-{6-hydroxy-5-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol

CAS Registry Number

135248-04-3

SMILES

C\C(CO)=C\CC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O

InChI Identifier

InChI=1S/C19H18O5/c1-11(10-20)2-3-12-4-13-7-18(24-19(13)9-17(12)23)14-5-15(21)8-16(22)6-14/h2,4-9,20-23H,3,10H2,1H3/b11-2-

InChI Key

GPKLNIVEGYWQJZ-FUQNDXKWSA-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
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041299)

Cellular substructure

Membrane (HMDB: HMDB0041299)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041299)

Source

Exogenous

Food

Food (HMDB: HMDB0041299)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041299)

Not Available

Nutrient (HMDB: HMDB0041299)

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	0.13 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3.24	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	94.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.87 m³·mol⁻¹	ChemAxon
Polarizability	35.85 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.262	31661259
DarkChem	[M-H]-	181.191	31661259
DeepCCS	[M+H]+	185.527	30932474
DeepCCS	[M-H]-	182.743	30932474
DeepCCS	[M-2H]-	217.494	30932474
DeepCCS	[M+Na]+	193.659	30932474
AllCCS	[M+H]+	178.9	32859911
AllCCS	[M+H-H2O]+	175.5	32859911
AllCCS	[M+NH4]+	182.0	32859911
AllCCS	[M+Na]+	182.9	32859911
AllCCS	[M-H]-	178.7	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	177.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
omega-Hydroxymoracin N	C\C(CO)=C\CC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O	5401.1	Standard polar	33892256
omega-Hydroxymoracin N	C\C(CO)=C\CC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O	3158.9	Standard non polar	33892256
omega-Hydroxymoracin N	C\C(CO)=C\CC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O	3483.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
omega-Hydroxymoracin N,1TMS,isomer #1	C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O)=C1)=C2)CO[Si](C)(C)C	3452.8	Semi standard non polar	33892256
omega-Hydroxymoracin N,1TMS,isomer #2	C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O[Si](C)(C)C)=C1)=C2)CO	3397.4	Semi standard non polar	33892256
omega-Hydroxymoracin N,1TMS,isomer #3	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O)=CC(O)=C1)=C2)CO	3366.8	Semi standard non polar	33892256
omega-Hydroxymoracin N,2TMS,isomer #1	C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O[Si](C)(C)C)=C1)=C2)CO[Si](C)(C)C	3332.0	Semi standard non polar	33892256
omega-Hydroxymoracin N,2TMS,isomer #2	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O)=CC(O)=C1)=C2)CO[Si](C)(C)C	3316.0	Semi standard non polar	33892256
omega-Hydroxymoracin N,2TMS,isomer #3	C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)=C2)CO	3320.5	Semi standard non polar	33892256
omega-Hydroxymoracin N,2TMS,isomer #4	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O)=CC(O[Si](C)(C)C)=C1)=C2)CO	3259.1	Semi standard non polar	33892256
omega-Hydroxymoracin N,3TMS,isomer #1	C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)=C2)CO[Si](C)(C)C	3277.8	Semi standard non polar	33892256
omega-Hydroxymoracin N,3TMS,isomer #2	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O)=CC(O[Si](C)(C)C)=C1)=C2)CO[Si](C)(C)C	3212.7	Semi standard non polar	33892256
omega-Hydroxymoracin N,3TMS,isomer #3	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)=C2)CO	3250.2	Semi standard non polar	33892256
omega-Hydroxymoracin N,4TMS,isomer #1	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C)OC(C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)=C2)CO[Si](C)(C)C	3274.2	Semi standard non polar	33892256
omega-Hydroxymoracin N,1TBDMS,isomer #1	C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O)=C1)=C2)CO[Si](C)(C)C(C)(C)C	3721.8	Semi standard non polar	33892256
omega-Hydroxymoracin N,1TBDMS,isomer #2	C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO	3687.7	Semi standard non polar	33892256
omega-Hydroxymoracin N,1TBDMS,isomer #3	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O)=CC(O)=C1)=C2)CO	3667.4	Semi standard non polar	33892256
omega-Hydroxymoracin N,2TBDMS,isomer #1	C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO[Si](C)(C)C(C)(C)C	3906.2	Semi standard non polar	33892256
omega-Hydroxymoracin N,2TBDMS,isomer #2	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O)=CC(O)=C1)=C2)CO[Si](C)(C)C(C)(C)C	3871.9	Semi standard non polar	33892256
omega-Hydroxymoracin N,2TBDMS,isomer #3	C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO	3860.0	Semi standard non polar	33892256
omega-Hydroxymoracin N,2TBDMS,isomer #4	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO	3811.4	Semi standard non polar	33892256
omega-Hydroxymoracin N,3TBDMS,isomer #1	C/C(=C/CC1=CC2=C(C=C1O)OC(C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO[Si](C)(C)C(C)(C)C	4027.0	Semi standard non polar	33892256
omega-Hydroxymoracin N,3TBDMS,isomer #2	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO[Si](C)(C)C(C)(C)C	3989.8	Semi standard non polar	33892256
omega-Hydroxymoracin N,3TBDMS,isomer #3	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO	3970.6	Semi standard non polar	33892256
omega-Hydroxymoracin N,4TBDMS,isomer #1	C/C(=C/CC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC(C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)=C2)CO[Si](C)(C)C(C)(C)C	4166.2	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 - omega-Hydroxymoracin N GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-2194000000-59c4ea349f000c98c5a1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - omega-Hydroxymoracin N GC-MS (4 TMS) - 70eV, Positive	splash10-0f6t-1100093000-e28a620319eb7cd66373	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - omega-Hydroxymoracin N GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - omega-Hydroxymoracin N 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 - omega-Hydroxymoracin N 10V, Positive-QTOF	splash10-056r-0019000000-e0b16d8916080b4a4331	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 20V, Positive-QTOF	splash10-0a4i-7097000000-c736f0962001766c7105	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 40V, Positive-QTOF	splash10-0k9i-9450000000-6e8185e87b90a85b71e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 10V, Negative-QTOF	splash10-004i-0009000000-4ddcca73d032fefaa5b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 20V, Negative-QTOF	splash10-004i-0039000000-e789890da29c1cd0186e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 40V, Negative-QTOF	splash10-0aov-2290000000-0ef670c39fd443476661	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 10V, Negative-QTOF	splash10-0a4i-0009000000-512fd40e00572e19d172	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 20V, Negative-QTOF	splash10-0005-0091000000-333ed3a251ae1e39505c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 40V, Negative-QTOF	splash10-03dj-0390000000-0ee2a18cd634602c2b30	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 10V, Positive-QTOF	splash10-056r-0039000000-36ac50face35e2f869e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 20V, Positive-QTOF	splash10-052b-0091000000-1a4e3dab2eb840b08867	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Hydroxymoracin N 40V, Positive-QTOF	splash10-0ar1-0090000000-e098abced40ac5ae6345	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

FDB021216

KNApSAcK ID

C00019233

Chemspider ID

30777552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753097

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for omega-Hydroxymoracin N (HMDB0041299)

MOL for HMDB0041299 (omega-Hydroxymoracin N)

3D MOL for HMDB0041299 (omega-Hydroxymoracin N)

3D SDF for HMDB0041299 (omega-Hydroxymoracin N)

3D-SDF for HMDB0041299 (omega-Hydroxymoracin N)

PDB for HMDB0041299 (omega-Hydroxymoracin N)

3D PDB for HMDB0041299 (omega-Hydroxymoracin N)

SMILES for HMDB0041299 (omega-Hydroxymoracin N)

INCHI for HMDB0041299 (omega-Hydroxymoracin N)

Structure for HMDB0041299 (omega-Hydroxymoracin N)

3D Structure for HMDB0041299 (omega-Hydroxymoracin N)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra