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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:33:05 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037313

Secondary Accession Numbers

HMDB37313

Metabolite Identification

Common Name

Citromitin

Description

Citromitin 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. Citromitin has been detected, but not quantified in, citrus. This could make citromitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Citromitin.

Structure

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

  Mrv0541 05061309422D          

 29 31  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    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
   -2.1434    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
   -0.7145   -0.4125    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
   -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
    0.0000    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
    0.7145    1.2375    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 O   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
   -4.2868    0.8250    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
    0.7145    2.0625    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 12  2  0  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
 29 14  1  0  0  0  0
 29 18  1  0  0  0  0
M  END

HMDB0037313
     RDKit          3D
Citromitin
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.9004    3.8367   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    2.4358   -0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    1.8088   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    2.5994    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    2.0484    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.6678    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    0.0276    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.4471    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.0523    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -3.1696    1.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -1.3758    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -2.0101   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -3.3679    0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -3.6293    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.2908   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -1.9845   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061   -2.6333   -2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    0.0415   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    0.7428   -1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    1.3779   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.6861   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    2.0383   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    2.9993   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.0233   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.5791    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.1055    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.4582    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -0.4021   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414   -1.7032   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    4.1961   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    4.3582    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    4.1037   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    3.6709   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    2.6738    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.2114    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -1.7017   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -1.9111    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -4.3268    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -4.1061    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -2.6791    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -2.2234   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -3.7095   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881   -2.4204   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    2.4487   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    0.8546   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574    1.3036    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    3.4572   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    3.7183    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    2.4789    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.1739    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -2.1872    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -2.3396   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790   -1.8495   -0.0171 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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  7  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
M  END

  Mrv0541 05061309422D          

 29 31  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    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
   -2.1434    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
   -0.7145   -0.4125    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
   -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
    0.0000    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
    0.7145    1.2375    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 O   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
   -4.2868    0.8250    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
    0.7145    2.0625    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 12  2  0  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
 29 14  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037313

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C1CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3

> <INCHI_KEY>
LTRBUBSPQISFFL-UHFFFAOYSA-N

> <FORMULA>
C21H24O8

> <MOLECULAR_WEIGHT>
404.4105

> <EXACT_MASS>
404.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10816337324645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.149776421333333

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.888655006578738

> <JCHEM_PKA_STRONGEST_BASIC>
-4.105884515944265

> <JCHEM_POLAR_SURFACE_AREA>
81.68000000000002

> <JCHEM_REFRACTIVITY>
104.12629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037313
     RDKit          3D
Citromitin
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.9004    3.8367   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    2.4358   -0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    1.8088   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    2.5994    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    2.0484    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.6678    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    0.0276    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.4471    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.0523    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -3.1696    1.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -1.3758    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -2.0101   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -3.3679    0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -3.6293    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.2908   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -1.9845   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061   -2.6333   -2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    0.0415   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    0.7428   -1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    1.3779   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.6861   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    2.0383   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    2.9993   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.0233   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.5791    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.1055    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.4582    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -0.4021   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414   -1.7032   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    4.1961   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    4.3582    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    4.1037   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    3.6709   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    2.6738    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.2114    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -1.7017   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -1.9111    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -4.3268    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -4.1061    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -2.6791    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -2.2234   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -3.7095   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881   -2.4204   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    2.4487   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    0.8546   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574    1.3036    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    3.4572   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    3.7183    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    2.4789    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.1739    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -2.1872    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -2.3396   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790   -1.8495   -0.0171 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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  7  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  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   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   11                                                       
CONECT    8    7   13                                                       
CONECT    9   11   15                                                       
CONECT   10   12   14                                                       
CONECT   11    7    9   14                                                  
CONECT   12   10   16   22                                                  
CONECT   13    8   15   23                                                  
CONECT   14   10   11   29                                                  
CONECT   15    9   13   24                                                  
CONECT   16   12   17   18                                                  
CONECT   17   16   19   25                                                  
CONECT   18   16   20   29                                                  
CONECT   19   17   21   26                                                  
CONECT   20   18   21   27                                                  
CONECT   21   19   20   28                                                  
CONECT   22   12                                                            
CONECT   23    1   13                                                       
CONECT   24    2   15                                                       
CONECT   25    3   17                                                       
CONECT   26    4   19                                                       
CONECT   27    5   20                                                       
CONECT   28    6   21                                                       
CONECT   29   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0037313
HETATM    1  C1  UNL     1       5.900   3.837  -0.562  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.863   2.436  -0.418  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.695   1.809  -0.094  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.558   2.599   0.090  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.366   2.048   0.414  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.303   0.668   0.560  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.994   0.028   0.908  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.086  -1.447   0.733  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.264  -2.052   0.793  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.457  -3.170   1.377  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.380  -1.376   0.186  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.558  -2.010  -0.068  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.766  -3.368   0.260  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.335  -3.629   1.521  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.583  -1.291  -0.664  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.772  -1.985  -0.914  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.906  -2.633  -2.173  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.428   0.041  -0.994  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.478   0.743  -1.589  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.389   1.378  -0.696  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.236   0.686  -0.736  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.051   2.038  -1.055  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.370   2.999  -0.035  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.212  -0.023  -0.149  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.017   0.579   0.114  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.415  -0.106   0.381  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.659   0.458   0.043  1.00  0.00           C  
HETATM   28  O8  UNL     1       5.676  -0.402  -0.107  1.00  0.00           O  
HETATM   29  C21 UNL     1       5.941  -1.703  -0.046  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.874   4.196  -0.953  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.620   4.358   0.355  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.132   4.104  -1.329  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.630   3.671  -0.038  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.488   2.674   0.556  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.812   0.211   1.995  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.522  -1.702  -0.252  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.766  -1.911   1.488  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.760  -4.327   2.144  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.354  -4.106   1.303  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.626  -2.679   2.047  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.142  -2.223  -2.881  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.764  -3.710  -2.103  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.888  -2.420  -2.640  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.516   2.449  -0.908  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.382   0.855  -0.735  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.057   1.304   0.375  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.353   3.457  -0.178  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.527   3.718   0.011  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.380   2.479   0.968  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.333  -1.174   0.496  1.00  0.00           H  
HETATM   51  H22 UNL     1       5.586  -2.187   0.905  1.00  0.00           H  
HETATM   52  H23 UNL     1       5.651  -2.340  -0.925  1.00  0.00           H  
HETATM   53  H24 UNL     1       7.079  -1.849  -0.017  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   26
CONECT    7    8   25   35
CONECT    8    9   36   37
CONECT    9   10   10   11
CONECT   11   12   12   24
CONECT   12   13   15
CONECT   13   14
CONECT   14   38   39   40
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19   21
CONECT   19   20
CONECT   20   44   45   46
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   47   48   49
CONECT   24   25
CONECT   26   27   27   50
CONECT   27   28
CONECT   28   29
CONECT   29   51   52   53
END

HMDB0037313
     RDKit          3D
Citromitin
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.9004    3.8367   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    2.4358   -0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    1.8088   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    2.5994    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    2.0484    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.6678    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    0.0276    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.4471    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.0523    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -3.1696    1.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -1.3758    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -2.0101   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -3.3679    0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -3.6293    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.2908   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -1.9845   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061   -2.6333   -2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    0.0415   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    0.7428   -1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    1.3779   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.6861   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    2.0383   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    2.9993   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.0233   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.5791    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.1055    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.4582    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -0.4021   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414   -1.7032   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    4.1961   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    4.3582    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    4.1037   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    3.6709   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    2.6738    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.2114    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -1.7017   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -1.9111    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -4.3268    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -4.1061    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -2.6791    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -2.2234   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -3.7095   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881   -2.4204   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    2.4487   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    0.8546   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574    1.3036    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    3.4572   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    3.7183    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    2.4789    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.1739    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -2.1872    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -2.3396   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790   -1.8495   -0.0171 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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  7  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 26 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',4',5,6,7,8-Hexamethoxyflavanone	HMDB

Chemical Formula

C₂₁H₂₄O₈

Average Molecular Weight

404.4105

Monoisotopic Molecular Weight

404.147117744

IUPAC Name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C1CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3

InChI Key

LTRBUBSPQISFFL-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

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavanone
Flavan
Chromone
Chromane
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037313)
Cell membrane (HMDB: HMDB0037313)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037313)

Source

Exogenous

Exogenous (HMDB: HMDB0037313)

Food

Food (HMDB: HMDB0037313)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0037313)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037313)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	164 - 165 °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	0.015 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.15	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.13 m³·mol⁻¹	ChemAxon
Polarizability	42.11 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.433	31661259
DarkChem	[M-H]-	195.08	31661259
DeepCCS	[M+H]+	188.505	30932474
DeepCCS	[M-H]-	186.147	30932474
DeepCCS	[M-2H]-	220.188	30932474
DeepCCS	[M+Na]+	195.416	30932474
AllCCS	[M+H]+	196.2	32859911
AllCCS	[M+H-H2O]+	193.4	32859911
AllCCS	[M+NH4]+	198.7	32859911
AllCCS	[M+Na]+	199.5	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	201.5	32859911
AllCCS	[M+HCOO]-	202.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Citromitin	COC1=C(OC)C=C(C=C1)C1CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	4515.0	Standard polar	33892256
Citromitin	COC1=C(OC)C=C(C=C1)C1CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	3098.0	Standard non polar	33892256
Citromitin	COC1=C(OC)C=C(C=C1)C1CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	3044.1	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 - Citromitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01w0-0119000000-4a9bcff42ffe1a3d946c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citromitin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citromitin 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 - Citromitin 10V, Positive-QTOF	splash10-0a4i-0111900000-3e55dd4031dd2f258127	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citromitin 20V, Positive-QTOF	splash10-0a4l-0487900000-b9c6a46aeb3513ce95aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citromitin 40V, Positive-QTOF	splash10-01r6-1983000000-645fa6b3df2a1f924990	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citromitin 10V, Negative-QTOF	splash10-0udi-0001900000-98b11bd7aad2bd175d34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citromitin 20V, Negative-QTOF	splash10-0f79-0019300000-1c1bf5034addecb0da62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citromitin 40V, Negative-QTOF	splash10-000i-8397000000-3c79896e28571a91021e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citromitin 10V, Negative-QTOF	splash10-0udi-0000900000-898ad506c243bf184a06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citromitin 20V, Negative-QTOF	splash10-0udi-0030900000-f03ed6595a61883601d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citromitin 40V, Negative-QTOF	splash10-0002-0920000000-1b7df211a55fc6319edc	2021-09-22	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

FDB016332

KNApSAcK ID

Not Available

Chemspider ID

35014399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12303287

PDB ID

Not Available

ChEBI ID

175995

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Citromitin (HMDB0037313)

MOL for HMDB0037313 (Citromitin)

3D MOL for HMDB0037313 (Citromitin)

3D SDF for HMDB0037313 (Citromitin)

3D-SDF for HMDB0037313 (Citromitin)

PDB for HMDB0037313 (Citromitin)

3D PDB for HMDB0037313 (Citromitin)

SMILES for HMDB0037313 (Citromitin)

INCHI for HMDB0037313 (Citromitin)

Structure for HMDB0037313 (Citromitin)

3D Structure for HMDB0037313 (Citromitin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra