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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:34:19 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037334

Secondary Accession Numbers

HMDB37334

Metabolite Identification

Common Name

Majoranin

Description

Majoranin, also known as mucroflavone b or thymonin, belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, majoranin is considered to be a flavonoid. Majoranin has been detected, but not quantified in, sweet marjorams (Origanum majorana). This could make majoranin a potential biomarker for the consumption of these foods. Majoranin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Majoranin.

Structure

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

  Mrv0541 05061309432D          

 26 28  0  0  0  0            999 V2000
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

HMDB0037334
     RDKit          3D
Majoranin
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.7375    1.9097   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    0.5159    0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.1894    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.4313    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -0.2569    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    0.3632   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.7092   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    2.2872   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    3.4968   -0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.4718   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    1.9538   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    3.2549   -0.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    1.0830   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327    1.5660   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -0.2414   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.0707    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -1.3368    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -0.7191    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -2.0786    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.9173   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.1206   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -0.3537    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.6312    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -2.2766    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -1.5590    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -2.2161    0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    2.4354    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    2.3491   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    2.1401   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.4963   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    2.3778   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    4.0892   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    2.5545   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068   -0.8955    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5346   -0.8294    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930   -2.4180    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -3.0906   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -3.8522   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -2.4506   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -2.1767    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -3.3367    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -1.7092    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 21 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 12 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END

  Mrv0541 05061309432D          

 26 28  0  0  0  0            999 V2000
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037334

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3

> <INCHI_KEY>
BAIRXMVFPKLWSE-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.47833420170787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.2336753366666664

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518896448628857

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.915371885265087

> <JCHEM_PKA_STRONGEST_BASIC>
-4.428924470303783

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.3035

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymonin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037334
     RDKit          3D
Majoranin
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.7375    1.9097   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    0.5159    0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.1894    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.4313    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -0.2569    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    0.3632   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.7092   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    2.2872   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    3.4968   -0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.4718   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    1.9538   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    3.2549   -0.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    1.0830   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327    1.5660   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -0.2414   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.0707    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -1.3368    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -0.7191    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -2.0786    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.9173   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.1206   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -0.3537    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.6312    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -2.2766    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -1.5590    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -2.2161    0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    2.4354    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    2.3491   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    2.1401   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.4963   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    2.3778   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    4.0892   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    2.5545   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068   -0.8955    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5346   -0.8294    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930   -2.4180    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -3.0906   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -3.8522   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -2.4506   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -2.1767    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -3.3367    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -1.7092    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 21 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 12 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 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      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   12                                                       
CONECT    7   10   11                                                       
CONECT    8    4    6   11                                                  
CONECT    9    5   12   19                                                  
CONECT   10    7   13   20                                                  
CONECT   11    7    8   26                                                  
CONECT   12    6    9   23                                                  
CONECT   13   10   14   16                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   17   22                                                  
CONECT   16   13   18   26                                                  
CONECT   17   15   18   24                                                  
CONECT   18   16   17   25                                                  
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    1   12                                                       
CONECT   24    2   17                                                       
CONECT   25    3   18                                                       
CONECT   26   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0037334
HETATM    1  C1  UNL     1       5.738   1.910  -0.166  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.822   0.516   0.067  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.631  -0.189   0.157  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.386   0.431   0.027  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.223  -0.257   0.115  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.890   0.363  -0.017  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.734   1.709  -0.244  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.527   2.287  -0.368  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.662   3.497  -0.571  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.621   1.472  -0.257  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.927   1.954  -0.366  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.198   3.255  -0.588  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.026   1.083  -0.246  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.333   1.566  -0.355  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.779  -0.241  -0.021  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.891  -1.071   0.092  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.532  -1.337   1.314  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.493  -0.719   0.087  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.330  -2.079   0.316  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.227  -2.917  -0.816  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.408   0.121  -0.028  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.196  -0.354   0.077  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.261  -1.631   0.344  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.457  -2.277   0.477  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.623  -1.559   0.384  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.856  -2.216   0.520  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.219   2.435   0.663  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.749   2.349  -0.351  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.150   2.140  -1.091  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.383   1.496  -0.150  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.595   2.378  -0.336  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.743   4.089  -0.716  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.473   2.554  -0.522  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.007  -0.895   2.172  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.535  -0.829   1.266  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.693  -2.418   1.498  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.153  -3.091  -1.066  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.761  -3.852  -0.583  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.686  -2.451  -1.701  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.315  -2.177   0.413  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.464  -3.337   0.653  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.707  -1.709   0.455  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7    7   22
CONECT    7    8   31
CONECT    8    9    9   10
CONECT   10   11   11   21
CONECT   11   12   13
CONECT   12   32
CONECT   13   14   15   15
CONECT   14   33
CONECT   15   16   18
CONECT   16   17
CONECT   17   34   35   36
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   37   38   39
CONECT   21   22
CONECT   23   24   40
CONECT   24   25   25   41
CONECT   25   26
CONECT   26   42
END

HMDB0037334
     RDKit          3D
Majoranin
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.7375    1.9097   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    0.5159    0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.1894    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.4313    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -0.2569    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    0.3632   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.7092   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    2.2872   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    3.4968   -0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.4718   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    1.9538   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    3.2549   -0.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    1.0830   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327    1.5660   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -0.2414   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -1.0707    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -1.3368    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -0.7191    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -2.0786    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.9173   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.1206   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -0.3537    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.6312    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -2.2766    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -1.5590    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -2.2161    0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    2.4354    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    2.3491   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    2.1401   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.4963   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    2.3778   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    4.0892   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    2.5545   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068   -0.8955    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5346   -0.8294    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930   -2.4180    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -3.0906   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -3.8522   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -2.4506   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -2.1767    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -3.3367    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -1.7092    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 21 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 12 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6,4'-Trihydroxy-7,8,3'-trimethoxyflavone	ChEBI
5,6-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one	ChEBI
Mucroflavone b	ChEBI
Thymonin	HMDB
Majoranin	ChEBI

Chemical Formula

C₁₈H₁₆O₈

Average Molecular Weight

360.3148

Monoisotopic Molecular Weight

360.084517488

IUPAC Name

5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one

Traditional Name

thymonin

CAS Registry Number

76844-67-2

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3

InChI Key

BAIRXMVFPKLWSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
6-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavone (CHEBI:9582 )
trimethoxyflavone (CHEBI:9582 )
flavones (C10191 )
Flavones and Flavonols (LMPK12111474 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037334)
Cell membrane (HMDB: HMDB0037334)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037334)

Source

Exogenous

Exogenous (HMDB: HMDB0037334)

Food

Food (HMDB: HMDB0037334)

Herb and spice

Herb

Sweet marjoram (FooDB: FOOD00122)

Endogenous

Plant

Plant (HMDB: HMDB0037334)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037334)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 - 226 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	33.91 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	0.069 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2.23	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.3 m³·mol⁻¹	ChemAxon
Polarizability	35.48 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]+	183.533	31661259
DarkChem	[M-H]-	187.399	31661259
DeepCCS	[M+H]+	179.665	30932474
DeepCCS	[M-H]-	177.307	30932474
DeepCCS	[M-2H]-	211.304	30932474
DeepCCS	[M+Na]+	186.532	30932474
AllCCS	[M+H]+	182.7	32859911
AllCCS	[M+H-H2O]+	179.4	32859911
AllCCS	[M+NH4]+	185.7	32859911
AllCCS	[M+Na]+	186.5	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	183.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Majoranin	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1	5219.4	Standard polar	33892256
Majoranin	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1	3462.2	Standard non polar	33892256
Majoranin	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1	3381.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Majoranin,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(OC)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	3384.7	Semi standard non polar	33892256
Majoranin,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C(OC)=C3O2)=CC=C1O	3388.8	Semi standard non polar	33892256
Majoranin,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C(OC)=C3O2)=CC=C1O	3397.2	Semi standard non polar	33892256
Majoranin,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	3296.5	Semi standard non polar	33892256
Majoranin,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	3303.4	Semi standard non polar	33892256
Majoranin,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C(OC)=C3O2)=CC=C1O	3312.4	Semi standard non polar	33892256
Majoranin,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	3225.9	Semi standard non polar	33892256
Majoranin,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(OC)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3595.0	Semi standard non polar	33892256
Majoranin,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C(OC)=C3O2)=CC=C1O	3596.4	Semi standard non polar	33892256
Majoranin,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C(OC)=C3O2)=CC=C1O	3607.8	Semi standard non polar	33892256
Majoranin,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3763.2	Semi standard non polar	33892256
Majoranin,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3765.0	Semi standard non polar	33892256
Majoranin,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(OC)C(OC)=C3O2)=CC=C1O	3751.5	Semi standard non polar	33892256
Majoranin,3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(OC)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3893.3	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 - Majoranin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0209000000-61cc202a25f50826efa1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoranin GC-MS (3 TMS) - 70eV, Positive	splash10-03fr-2021190000-95ebb1cee77eb3b76a4f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majoranin 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 - Majoranin 10V, Positive-QTOF	splash10-03di-0009000000-02453d986be155ce351b	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoranin 20V, Positive-QTOF	splash10-03di-0019000000-469fa85eff4063be1a26	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoranin 40V, Positive-QTOF	splash10-0wmi-1966000000-8109118f4352165e5568	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoranin 10V, Negative-QTOF	splash10-0a4i-0009000000-0be46164b0dca2bed638	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoranin 20V, Negative-QTOF	splash10-0a4l-0019000000-7575c59bb70be2a0af53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoranin 40V, Negative-QTOF	splash10-05uu-1293000000-211f2f2bb29d6acbe78b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoranin 10V, Negative-QTOF	splash10-0a4i-0009000000-1b2458f70b43c2827ff8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoranin 20V, Negative-QTOF	splash10-0aou-0009000000-4c3c8fe1d4a9cb77292d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoranin 10V, Positive-QTOF	splash10-03di-0009000000-ef0e36da9abfe27aa076	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoranin 20V, Positive-QTOF	splash10-03di-0009000000-c383b2e8879413a775be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majoranin 40V, Positive-QTOF	splash10-014s-0339000000-565bc170653b834a0cdf	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442662

PDB ID

Not Available

ChEBI ID

9582

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859931

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 Majoranin (HMDB0037334)

MOL for HMDB0037334 (Majoranin)

3D MOL for HMDB0037334 (Majoranin)

3D SDF for HMDB0037334 (Majoranin)

3D-SDF for HMDB0037334 (Majoranin)

PDB for HMDB0037334 (Majoranin)

3D PDB for HMDB0037334 (Majoranin)

SMILES for HMDB0037334 (Majoranin)

INCHI for HMDB0037334 (Majoranin)

Structure for HMDB0037334 (Majoranin)

3D Structure for HMDB0037334 (Majoranin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra