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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:50:20 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040306

Secondary Accession Numbers

HMDB40306

Metabolite Identification

Common Name

Morachalcone A

Description

Morachalcone A belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, morachalcone a is considered to be a flavonoid. Morachalcone A has been detected, but not quantified in, breadfruits (Artocarpus altilis) and fruits. This could make morachalcone a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Morachalcone A.

Structure

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

HMDB0040306
     RDKit          3D
Morachalcone A
 45 46  0  0  0  0  0  0  0  0999 V2000
   -7.0646   -0.3442    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329   -0.3023    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -1.2908   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    0.5921    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.6323   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    0.4030    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.0826    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -0.0393    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.1129    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.0140    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.3312   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    0.4626   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    0.7741   -2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.3391   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.0615   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -0.0352   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.3282    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.4517    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -0.2921    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704   -0.4132    0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -0.0082   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233    0.1241   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.4203   -2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    0.5328   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    0.8447   -2.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7183   -1.1980    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7230   -0.4222    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    0.6226    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -1.8091   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769   -2.0206   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -0.6924   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    1.3135    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    1.6696   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -0.0497   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -0.2722    3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.3669    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -0.1613    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.5278   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -0.1245    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -0.4590    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -0.6770    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851    0.4468    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3961    0.1245   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    0.5146   -3.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.0369   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 11 24  2  0
 24 25  1  0
 24  6  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
M  END


  Mrv0541 05061311442D          

 25 26  0  0  0  0            999 V2000
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 14  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040306

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(C(=O)\C=C\C2=C(O)C=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+

> <INCHI_KEY>
NXBYIJSAISXPKJ-WEVVVXLNSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.3698

> <EXACT_MASS>
340.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.149107512465086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
5.054631021666667

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.508218810522584

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.553792942427394

> <JCHEM_PKA_STRONGEST_BASIC>
-5.970314157670516

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
99.04339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morachalcone A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040306
     RDKit          3D
Morachalcone A
 45 46  0  0  0  0  0  0  0  0999 V2000
   -7.0646   -0.3442    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329   -0.3023    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -1.2908   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    0.5921    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.6323   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    0.4030    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.0826    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -0.0393    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.1129    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.0140    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.3312   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    0.4626   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    0.7741   -2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.3391   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.0615   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -0.0352   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.3282    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.4517    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -0.2921    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704   -0.4132    0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -0.0082   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233    0.1241   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.4203   -2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    0.5328   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    0.8447   -2.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7183   -1.1980    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7230   -0.4222    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    0.6226    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -1.8091   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769   -2.0206   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -0.6924   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    1.3135    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    1.6696   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -0.0497   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -0.2722    3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.3669    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -0.1613    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.5278   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -0.1245    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -0.4590    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -0.6770    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851    0.4468    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3961    0.1245   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    0.5146   -3.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.0369   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 11 24  2  0
 24 25  1  0
 24  6  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  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     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3    7   12                                                       
CONECT    4    6   13                                                       
CONECT    5    9   13                                                       
CONECT    6    4   14                                                       
CONECT    7    3   15                                                       
CONECT    8   10   16                                                       
CONECT    9    5   17                                                       
CONECT   10    8   18                                                       
CONECT   11   14   19                                                       
CONECT   12    1    2    3                                                  
CONECT   13    4    5   19                                                  
CONECT   14    6   11   21                                                  
CONECT   15    7   18   20                                                  
CONECT   16    8   17   20                                                  
CONECT   17    9   16   22                                                  
CONECT   18   10   15   23                                                  
CONECT   19   11   13   24                                                  
CONECT   20   15   16   25                                                  
CONECT   21   14                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0040306
HETATM    1  C1  UNL     1      -7.065  -0.344   1.298  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.933  -0.302   0.343  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.853  -1.291  -0.779  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.956   0.592   0.433  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.841   0.632  -0.510  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.507   0.403   0.117  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.364   0.083   1.444  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.453  -0.039   2.259  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.105  -0.113   1.933  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.002   0.014   1.089  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.106   0.331  -0.235  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.006   0.463  -1.124  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.655   0.774  -2.364  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.423   0.339  -1.009  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.216   0.061  -0.031  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.661  -0.035  -0.049  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.343  -0.328   1.153  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.704  -0.452   1.222  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.479  -0.292   0.098  1.00  0.00           C  
HETATM   20  O3  UNL     1       8.870  -0.413   0.141  1.00  0.00           O  
HETATM   21  C18 UNL     1       6.815  -0.008  -1.064  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.423   0.124  -1.164  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.893   0.420  -2.438  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.406   0.533  -0.738  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.637   0.845  -2.003  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.718  -1.198   1.047  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.723  -0.422   2.358  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.626   0.623   1.201  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.865  -1.809  -0.802  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.677  -2.021  -0.688  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.954  -0.692  -1.723  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.022   1.314   1.248  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.782   1.670  -0.950  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.997  -0.050  -1.368  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.404  -0.272   3.238  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.974  -0.367   2.980  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.939  -0.161   1.580  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.958   0.528  -1.976  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.762  -0.124   0.923  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.751  -0.459   2.060  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.232  -0.677   2.146  1.00  0.00           H  
HETATM   42  H17 UNL     1       9.385   0.447   0.332  1.00  0.00           H  
HETATM   43  H18 UNL     1       7.396   0.125  -1.973  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.480   0.515  -3.231  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.427   1.037  -2.878  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7    7   24
CONECT    7    8    9
CONECT    8   35
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   24   24
CONECT   12   13   13   14
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   17   22
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   23
CONECT   23   44
CONECT   24   25
CONECT   25   45
END

HMDB0040306
     RDKit          3D
Morachalcone A
 45 46  0  0  0  0  0  0  0  0999 V2000
   -7.0646   -0.3442    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329   -0.3023    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -1.2908   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    0.5921    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.6323   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    0.4030    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.0826    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -0.0393    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.1129    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.0140    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.3312   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    0.4626   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    0.7741   -2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.3391   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.0615   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -0.0352   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.3282    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.4517    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -0.2921    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704   -0.4132    0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -0.0082   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233    0.1241   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.4203   -2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    0.5328   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    0.8447   -2.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7183   -1.1980    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7230   -0.4222    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    0.6226    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -1.8091   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769   -2.0206   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -0.6924   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    1.3135    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    1.6696   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -0.0497   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -0.2722    3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.3669    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -0.1613    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.5278   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -0.1245    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -0.4590    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323   -0.6770    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851    0.4468    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3961    0.1245   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    0.5146   -3.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.0369   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 11 24  2  0
 24 25  1  0
 24  6  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₅

Average Molecular Weight

340.3698

Monoisotopic Molecular Weight

340.13107375

IUPAC Name

(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

Traditional Name

morachalcone A

CAS Registry Number

76472-88-3

SMILES

CC(C)=CCC1=C(O)C=CC(C(=O)\C=C\C2=C(O)C=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+

InChI Key

NXBYIJSAISXPKJ-WEVVVXLNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Benzoyl
Aryl ketone
Resorcinol
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120119 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040306)

Cellular substructure

Membrane (HMDB: HMDB0040306)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040306)

Source

Exogenous

Food

Food (HMDB: HMDB0040306)

Fruit

Tropical fruit

Breadfruit (FooDB: FOOD00309)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040306)

Not Available

Nutrient (HMDB: HMDB0040306)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 205 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.88 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	0.01 g/L	ALOGPS
logP	3.37	ALOGPS
logP	5.05	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.04 m³·mol⁻¹	ChemAxon
Polarizability	37.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	177.585	30932474
DeepCCS	[M-H]-	175.227	30932474
DeepCCS	[M-2H]-	209.268	30932474
DeepCCS	[M+Na]+	184.496	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	180.4	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	180.6	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	180.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morachalcone A	CC(C)=CCC1=C(O)C=CC(C(=O)\C=C\C2=C(O)C=C(O)C=C2)=C1O	5105.6	Standard polar	33892256
Morachalcone A	CC(C)=CCC1=C(O)C=CC(C(=O)\C=C\C2=C(O)C=C(O)C=C2)=C1O	3033.8	Standard non polar	33892256
Morachalcone A	CC(C)=CCC1=C(O)C=CC(C(=O)\C=C\C2=C(O)C=C(O)C=C2)=C1O	3396.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Morachalcone A,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O)=C1O	3301.8	Semi standard non polar	33892256
Morachalcone A,1TMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O	3318.0	Semi standard non polar	33892256
Morachalcone A,1TMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O	3325.9	Semi standard non polar	33892256
Morachalcone A,1TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C	3311.7	Semi standard non polar	33892256
Morachalcone A,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O	3121.5	Semi standard non polar	33892256
Morachalcone A,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O	3138.6	Semi standard non polar	33892256
Morachalcone A,2TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C	3171.3	Semi standard non polar	33892256
Morachalcone A,2TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O	3191.2	Semi standard non polar	33892256
Morachalcone A,2TMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3192.6	Semi standard non polar	33892256
Morachalcone A,2TMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C	3179.7	Semi standard non polar	33892256
Morachalcone A,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O	3117.0	Semi standard non polar	33892256
Morachalcone A,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O)=C1O[Si](C)(C)C	3072.6	Semi standard non polar	33892256
Morachalcone A,3TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3100.5	Semi standard non polar	33892256
Morachalcone A,3TMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3082.0	Semi standard non polar	33892256
Morachalcone A,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3138.5	Semi standard non polar	33892256
Morachalcone A,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O)=C1O	3606.4	Semi standard non polar	33892256
Morachalcone A,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O	3609.9	Semi standard non polar	33892256
Morachalcone A,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O	3618.1	Semi standard non polar	33892256
Morachalcone A,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C	3615.9	Semi standard non polar	33892256
Morachalcone A,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O	3708.1	Semi standard non polar	33892256
Morachalcone A,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O	3746.9	Semi standard non polar	33892256
Morachalcone A,2TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O)=C1O[Si](C)(C)C(C)(C)C	3728.9	Semi standard non polar	33892256
Morachalcone A,2TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=C1O	3763.3	Semi standard non polar	33892256
Morachalcone A,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3754.0	Semi standard non polar	33892256
Morachalcone A,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O[Si](C)(C)C(C)(C)C	3750.3	Semi standard non polar	33892256
Morachalcone A,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=C1O	3895.8	Semi standard non polar	33892256
Morachalcone A,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=C1O[Si](C)(C)C(C)(C)C	3859.0	Semi standard non polar	33892256
Morachalcone A,3TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3881.9	Semi standard non polar	33892256
Morachalcone A,3TBDMS,isomer #4	CC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3883.6	Semi standard non polar	33892256
Morachalcone A,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4045.4	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 - Morachalcone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-5595000000-18ef35e0edbac63d48e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morachalcone A GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1001049000-69d2455194bdd62cd9c6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morachalcone 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 - Morachalcone A 10V, Positive-QTOF	splash10-006x-1429000000-9914acc7a439ab633d9c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 20V, Positive-QTOF	splash10-074i-5954000000-0306e06ed510a153b27e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 40V, Positive-QTOF	splash10-0ab9-8901000000-92fc163a66ab064aef59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 10V, Negative-QTOF	splash10-000i-0109000000-6076884d54ce3c10df07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 20V, Negative-QTOF	splash10-01p9-0639000000-effddefc533b74eb9141	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 40V, Negative-QTOF	splash10-0pdi-1932000000-0854845a52eae981b198	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 10V, Negative-QTOF	splash10-000i-0009000000-fd63e399cebf431bd289	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 20V, Negative-QTOF	splash10-01p9-0915000000-452752b6c79fc33dde70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 40V, Negative-QTOF	splash10-052r-1950000000-317e4543ea14ad95b427	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 10V, Positive-QTOF	splash10-000l-0294000000-388fc0d4481e222044ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 20V, Positive-QTOF	splash10-000i-0933000000-c4fe93a7d96533b1b4d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morachalcone A 40V, Positive-QTOF	splash10-00kr-1930000000-cf6df1d358fc6f167f80	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

FDB020029

KNApSAcK ID

C00007091

Chemspider ID

8038465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9862769

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882521

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 Morachalcone A (HMDB0040306)

MOL for HMDB0040306 (Morachalcone A)

3D MOL for HMDB0040306 (Morachalcone A)

3D SDF for HMDB0040306 (Morachalcone A)

3D-SDF for HMDB0040306 (Morachalcone A)

PDB for HMDB0040306 (Morachalcone A)

3D PDB for HMDB0040306 (Morachalcone A)

SMILES for HMDB0040306 (Morachalcone A)

INCHI for HMDB0040306 (Morachalcone A)

Structure for HMDB0040306 (Morachalcone A)

3D Structure for HMDB0040306 (Morachalcone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra