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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:01:45 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033315

Secondary Accession Numbers

HMDB33315

Metabolite Identification

Common Name

Moracin H

Description

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

Structure

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

HMDB0033315
     RDKit          3D
Moracin H
 43 46  0  0  0  0  0  0  0  0999 V2000
    0.8045    3.3865    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.6028    2.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    1.8253    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    1.7829    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.9838    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    0.2257   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    0.2694   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -0.3379   -0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.0082   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.5503   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -0.1575    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -0.6416   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7789   -0.2304    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809   -1.5395   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -1.9445   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -2.8606   -3.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -1.4477   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.8733    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    1.0611    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.6897   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.4256   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -0.9521   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -1.9782   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    0.4933   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.1018    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.7169    4.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    3.8717    4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    4.1264    2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    2.3908    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.5456    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7095    0.4369    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6479   -1.9333   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -2.4422   -4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -1.7754   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    1.3346    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -0.0959   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.3781   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -2.5074   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -1.5508   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -2.2968    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -2.8644   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    0.9861   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.5931   -0.1130 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  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  2  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 19  3  1  0
 25  5  1  0
 19  7  2  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
M  END


  Mrv0541 05061307032D          

 25 28  0  0  0  0            999 V2000
    6.4300   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -1.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063   -1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   -1.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -2.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -3.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -2.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  2  1  0  0  0  0
 23 18  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033315

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(CC=C(C)CO2)C2=C1C=C(O2)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-11-3-4-15-19(24-10-11)9-18(23-2)16-8-17(25-20(15)16)12-5-13(21)7-14(22)6-12/h3,5-9,21-22H,4,10H2,1-2H3

> <INCHI_KEY>
QRLJHLHVDMQXPO-UHFFFAOYSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.3539

> <EXACT_MASS>
338.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.81268530151972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7,12-pentaen-4-yl}benzene-1,3-diol

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.7434954389999997

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.278338108992106

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.822996959208249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785328072843065

> <JCHEM_POLAR_SURFACE_AREA>
72.06

> <JCHEM_REFRACTIVITY>
94.55720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7,12-pentaen-4-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033315
     RDKit          3D
Moracin H
 43 46  0  0  0  0  0  0  0  0999 V2000
    0.8045    3.3865    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.6028    2.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    1.8253    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    1.7829    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.9838    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    0.2257   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    0.2694   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -0.3379   -0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.0082   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.5503   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -0.1575    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -0.6416   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7789   -0.2304    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809   -1.5395   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -1.9445   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -2.8606   -3.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -1.4477   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.8733    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    1.0611    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.6897   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.4256   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -0.9521   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -1.9782   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    0.4933   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.1018    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.7169    4.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    3.8717    4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    4.1264    2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    2.3908    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.5456    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7095    0.4369    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6479   -1.9333   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -2.4422   -4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -1.7754   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    1.3346    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -0.0959   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.3781   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -2.5074   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -1.5508   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -2.2968    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -2.8644   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    0.9861   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.5931   -0.1130 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  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  2  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 19  3  1  0
 25  5  1  0
 19  7  2  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  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      12.003  -1.402   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.189  -6.688   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.407  -1.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.911  -1.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.663  -2.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.129   0.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.534   0.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.397  -3.708   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.110  -5.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.652  -3.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.626  -2.093   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.039  -1.323   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.624  -1.167   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.842   1.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.266  -2.918   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.882  -4.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.326  -2.169   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.573  -5.491   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.957  -4.295   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.729  -2.829   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.000  -1.858   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.932   2.599   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.726  -6.778   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.464  -4.613   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.767  -1.626   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   23                                                            
CONECT    3    4   11                                                       
CONECT    4    3   15                                                       
CONECT    5   12   13                                                       
CONECT    6   12   14                                                       
CONECT    7   13   14                                                       
CONECT    8   16   17                                                       
CONECT    9   18   19                                                       
CONECT   10   11   24                                                       
CONECT   11    1    3   10                                                  
CONECT   12    5    6   17                                                  
CONECT   13    5    7   21                                                  
CONECT   14    6    7   22                                                  
CONECT   15    4   19   20                                                  
CONECT   16    8   18   20                                                  
CONECT   17    8   12   25                                                  
CONECT   18    9   16   23                                                  
CONECT   19    9   15   24                                                  
CONECT   20   15   16   25                                                  
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23    2   18                                                       
CONECT   24   10   19                                                       
CONECT   25   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0033315
HETATM    1  C1  UNL     1       0.805   3.386   3.531  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.055   2.603   2.723  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.535   1.825   1.736  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.893   1.783   1.512  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.434   0.984   0.506  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.586   0.226  -0.274  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.208   0.269  -0.045  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.788  -0.338  -0.629  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.942  -0.008  -0.094  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.206  -0.550  -0.567  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.363  -0.157   0.042  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.613  -0.642  -0.364  1.00  0.00           C  
HETATM   13  O3  UNL     1      -6.779  -0.230   0.268  1.00  0.00           O  
HETATM   14  C11 UNL     1      -5.681  -1.539  -1.408  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.525  -1.944  -2.031  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.569  -2.861  -3.099  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.304  -1.448  -1.606  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.677   0.873   0.905  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.321   1.061   0.951  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.934  -0.690  -1.391  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.176  -1.426  -1.048  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.334  -0.952  -0.664  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.380  -1.978  -0.396  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.719   0.493  -0.467  1.00  0.00           C  
HETATM   25  O5  UNL     1       3.819   1.102   0.466  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.556   2.717   4.043  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.245   3.872   4.368  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.376   4.126   2.963  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.531   2.391   2.142  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.312   0.546   0.860  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.710   0.437   1.041  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.648  -1.933  -1.745  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.659  -2.442  -4.028  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.409  -1.775  -2.105  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.419   1.335   1.541  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.036  -0.096  -2.334  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.076  -1.378  -1.533  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.139  -2.507  -1.118  1.00  0.00           H  
HETATM   39  H14 UNL     1       6.375  -1.551  -0.649  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.289  -2.297   0.648  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.258  -2.864  -1.085  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.528   0.986  -1.450  1.00  0.00           H  
HETATM   43  H18 UNL     1       5.747   0.593  -0.113  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   29
CONECT    5    6    6   25
CONECT    6    7   20
CONECT    7    8   19   19
CONECT    8    9
CONECT    9   10   18   18
CONECT   10   11   11   17
CONECT   11   12   30
CONECT   12   13   14   14
CONECT   13   31
CONECT   14   15   32
CONECT   15   16   17   17
CONECT   16   33
CONECT   17   34
CONECT   18   19   35
CONECT   20   21   36   37
CONECT   21   22   22   38
CONECT   22   23   24
CONECT   23   39   40   41
CONECT   24   25   42   43
END

HMDB0033315
     RDKit          3D
Moracin H
 43 46  0  0  0  0  0  0  0  0999 V2000
    0.8045    3.3865    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.6028    2.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    1.8253    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    1.7829    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.9838    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    0.2257   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    0.2694   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -0.3379   -0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.0082   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.5503   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -0.1575    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -0.6416   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7789   -0.2304    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809   -1.5395   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -1.9445   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -2.8606   -3.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -1.4477   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.8733    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    1.0611    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.6897   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.4256   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -0.9521   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -1.9782   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    0.4933   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.1018    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.7169    4.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    3.8717    4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    4.1264    2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    2.3908    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.5456    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7095    0.4369    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6479   -1.9333   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -2.4422   -4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -1.7754   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    1.3346    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -0.0959   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.3781   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -2.5074   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -1.5508   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -2.2968    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -2.8644   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    0.9861   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.5931   -0.1130 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  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  2  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 19  3  1  0
 25  5  1  0
 19  7  2  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,5-Dihydroxyphenyl)-5-hydroxy-6-methoxybenzofuran	HMDB

Chemical Formula

C₂₀H₁₈O₅

Average Molecular Weight

338.3539

Monoisotopic Molecular Weight

338.115423686

IUPAC Name

5-{7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7,12-pentaen-4-yl}benzene-1,3-diol

Traditional Name

5-{7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7,12-pentaen-4-yl}benzene-1,3-diol

CAS Registry Number

73338-87-1

SMILES

COC1=CC2=C(CC=C(C)CO2)C2=C1C=C(O2)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C20H18O5/c1-11-3-4-15-19(24-10-11)9-18(23-2)16-8-17(25-20(15)16)12-5-13(21)7-14(22)6-12/h3,5-9,21-22H,4,10H2,1-2H3

InChI Key

QRLJHLHVDMQXPO-UHFFFAOYSA-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
7-prenylated 2-arybenzofuran
2-phenylbenzofuran
Phenylbenzofuran
Benzoxepine
Benzofuran
Anisole
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Furan
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033315)
Cell membrane (HMDB: HMDB0033315)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033315)

Source

Exogenous

Exogenous (HMDB: HMDB0033315)

Food

Food (HMDB: HMDB0033315)

Fruit

Berry

Mulberry (FooDB: FOOD00116)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033315)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033315)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 - 192 °C	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	0.077 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.74	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.56 m³·mol⁻¹	ChemAxon
Polarizability	36.81 Å³	ChemAxon
Number of Rings	4	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]+	182.037	31661259
DarkChem	[M-H]-	185.544	31661259
DeepCCS	[M+H]+	184.728	30932474
DeepCCS	[M-H]-	182.37	30932474
DeepCCS	[M-2H]-	216.57	30932474
DeepCCS	[M+Na]+	192.689	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	177.8	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	181.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.4 minutes	32390414
Predicted by Siyang on May 30, 2022	14.6513 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2105.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	326.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	612.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	537.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1283.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	524.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1312.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	472.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	298.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	288.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moracin H	COC1=CC2=C(CC=C(C)CO2)C2=C1C=C(O2)C1=CC(O)=CC(O)=C1	4679.7	Standard polar	33892256
Moracin H	COC1=CC2=C(CC=C(C)CO2)C2=C1C=C(O2)C1=CC(O)=CC(O)=C1	3093.1	Standard non polar	33892256
Moracin H	COC1=CC2=C(CC=C(C)CO2)C2=C1C=C(O2)C1=CC(O)=CC(O)=C1	3404.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moracin H,1TMS,isomer #1	COC1=CC2=C(CC=C(C)CO2)C2=C1C=C(C1=CC(O)=CC(O[Si](C)(C)C)=C1)O2	3323.3	Semi standard non polar	33892256
Moracin H,2TMS,isomer #1	COC1=CC2=C(CC=C(C)CO2)C2=C1C=C(C1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)O2	3353.8	Semi standard non polar	33892256
Moracin H,1TBDMS,isomer #1	COC1=CC2=C(CC=C(C)CO2)C2=C1C=C(C1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1)O2	3582.7	Semi standard non polar	33892256
Moracin H,2TBDMS,isomer #1	COC1=CC2=C(CC=C(C)CO2)C2=C1C=C(C1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1)O2	3802.9	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 - Moracin H GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0329000000-f019cb1673a997c1ff6a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin H GC-MS (2 TMS) - 70eV, Positive	splash10-014i-3122900000-2525577c665c2df42fc4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin H GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin H 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 - Moracin H 10V, Positive-QTOF	splash10-000i-0009000000-cc01269e3635ef29060c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 20V, Positive-QTOF	splash10-000i-0039000000-ada06484b4a1632b593e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 40V, Positive-QTOF	splash10-0uxr-4292000000-7d382aa7881c1407758e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 10V, Negative-QTOF	splash10-000i-0009000000-5b89cee5245dfb7bd430	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 20V, Negative-QTOF	splash10-000i-0019000000-68c96b1cb722c11fac50	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 40V, Negative-QTOF	splash10-0a4i-0192000000-25c03b09f3ea15ebd8ed	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 10V, Negative-QTOF	splash10-000i-0009000000-fba49930c01349472a4d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 20V, Negative-QTOF	splash10-000i-0019000000-2802dfee89c82c8449e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 40V, Negative-QTOF	splash10-00kr-0197000000-ffd56143ea4d98fc59f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 10V, Positive-QTOF	splash10-000i-0009000000-2b8ef97f349df851f3ad	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 20V, Positive-QTOF	splash10-000i-0029000000-9cb004d1af55b0a3edc5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin H 40V, Positive-QTOF	splash10-0uea-0091000000-1977e63c968e22545fa8	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

FDB011339

KNApSAcK ID

Not Available

Chemspider ID

4478097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319891

PDB ID

Not Available

ChEBI ID

191806

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Moracin H → 3,4,5-trihydroxy-6-(3-hydroxy-5-{7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7,12-pentaen-4-yl}phenoxy)oxane-2-carboxylic acid	details

Showing metabocard for Moracin H (HMDB0033315)

MOL for HMDB0033315 (Moracin H)

3D MOL for HMDB0033315 (Moracin H)

3D SDF for HMDB0033315 (Moracin H)

3D-SDF for HMDB0033315 (Moracin H)

PDB for HMDB0033315 (Moracin H)

3D PDB for HMDB0033315 (Moracin H)

SMILES for HMDB0033315 (Moracin H)

INCHI for HMDB0033315 (Moracin H)

Structure for HMDB0033315 (Moracin H)

3D Structure for HMDB0033315 (Moracin H)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions