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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:37:01 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039234

Secondary Accession Numbers

HMDB39234

Metabolite Identification

Common Name

Citrusin E

Description

Citrusin E belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Citrusin E has been detected, but not quantified in, citrus. This could make citrusin e a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Citrusin E.

Structure

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


  Mrv0541 05061310572D          

 26 27  0  0  0  0            999 V2000
    0.7145    7.0125    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
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END

HMDB0039234
     RDKit          3D
Citrusin E
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.3554    1.2898    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    1.1980   -0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.7362    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    0.3708    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.7061    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    0.1698    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    0.1112    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    1.1783    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.1225    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.0140    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    0.0422    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.7838   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -1.0251    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -0.0799    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -0.6464    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832   -1.7014    1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    1.2176   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    2.0599    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    1.1422   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    2.2294   -1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.1606   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -1.0007   -2.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.0832    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -2.2448   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -3.3604   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.9974    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152    2.2809    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7370    0.4556    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8729    1.3277   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    1.7436    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    0.0308   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    0.7299    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -0.8978    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743    2.0529    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    1.9872    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.7555   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698    0.1517    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -1.0554   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    0.1521    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -1.9590    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039    1.7710   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    3.0049    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.2634   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    2.3340   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.0674   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.4174   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -3.0527   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -4.1699   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -3.6556    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -1.8660    0.3507 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26  7  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
M  END


  Mrv0541 05061310572D          

 26 27  0  0  0  0            999 V2000
    0.7145    7.0125    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
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039234

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O9/c1-23-11-7-9(4-6-13(19)24-2)3-5-10(11)25-17-16(22)15(21)14(20)12(8-18)26-17/h3,5,7,12,14-18,20-22H,4,6,8H2,1-2H3

> <INCHI_KEY>
GPJDWVYEUMEYKE-UHFFFAOYSA-N

> <FORMULA>
C17H24O9

> <MOLECULAR_WEIGHT>
372.3671

> <EXACT_MASS>
372.142032366

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23949323173918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.5278478543333325

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043729445435

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200014899763252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
87.32419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039234
     RDKit          3D
Citrusin E
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.3554    1.2898    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    1.1980   -0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.7362    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    0.3708    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.7061    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    0.1698    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    0.1112    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    1.1783    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.1225    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.0140    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    0.0422    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.7838   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -1.0251    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -0.0799    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -0.6464    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832   -1.7014    1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    1.2176   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    2.0599    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    1.1422   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    2.2294   -1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.1606   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -1.0007   -2.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.0832    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -2.2448   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -3.3604   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.9974    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152    2.2809    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7370    0.4556    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8729    1.3277   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    1.7436    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    0.0308   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    0.7299    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -0.8978    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743    2.0529    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    1.9872    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.7555   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698    0.1517    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -1.0554   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    0.1521    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -1.9590    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039    1.7710   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    3.0049    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.2634   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    2.3340   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.0674   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.4174   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -3.0527   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -4.1699   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -3.6556    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -1.8660    0.3507 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26  7  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  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       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668  10.010   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   13                                                       
CONECT    7    9   11                                                       
CONECT    8   12   18                                                       
CONECT    9    3    4    7                                                  
CONECT   10    5   11   25                                                  
CONECT   11    7   10   23                                                  
CONECT   12    8   14   26                                                  
CONECT   13    6   19   24                                                  
CONECT   14   12   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   25   26                                                  
CONECT   18    8                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    1   11                                                       
CONECT   24    2   13                                                       
CONECT   25   10   17                                                       
CONECT   26   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0039234
HETATM    1  C1  UNL     1       8.355   1.290   0.175  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.980   1.198  -0.089  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.035   0.736   0.812  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.420   0.371   1.946  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.618   0.706   0.365  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.788   0.170   1.511  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.349   0.111   1.132  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.528   1.178   1.358  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.199   1.123   1.008  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.379  -0.014   0.408  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.672   0.042   0.111  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.618  -0.784  -0.455  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.583  -1.025   0.493  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.537  -0.080   0.659  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.938  -0.646   0.383  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.183  -1.701   1.276  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.319   1.218  -0.026  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.444   2.060   0.697  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.834   1.142  -1.425  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.978   2.229  -1.716  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.152  -0.161  -1.720  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.969  -1.001  -2.445  1.00  0.00           O  
HETATM   23  C15 UNL     1       0.446  -1.083   0.181  1.00  0.00           C  
HETATM   24  O9  UNL     1      -0.043  -2.245  -0.407  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.769  -3.360  -0.655  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.796  -0.997   0.549  1.00  0.00           C  
HETATM   27  H1  UNL     1       8.515   2.281   0.688  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.737   0.456   0.784  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.873   1.328  -0.817  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.342   1.744   0.102  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.568   0.031  -0.507  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.977   0.730   2.425  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.114  -0.898   1.647  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.974   2.053   1.821  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.437   1.987   1.198  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.191  -1.755  -0.741  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.570   0.152   1.768  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.027  -1.055  -0.622  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.662   0.152   0.625  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.365  -1.959   1.767  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.304   1.771  -0.022  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.682   3.005   0.483  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.687   1.263  -2.155  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.364   2.334  -0.923  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.270   0.067  -2.360  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.532  -1.417  -3.225  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.512  -3.053  -1.436  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.124  -4.170  -1.045  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.310  -3.656   0.267  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.407  -1.866   0.351  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    8   26
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   23
CONECT   11   12
CONECT   12   13   21   36
CONECT   13   14
CONECT   14   15   17   37
CONECT   15   16   38   39
CONECT   16   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   21   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   46
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   47   48   49
CONECT   26   50
END

HMDB0039234
     RDKit          3D
Citrusin E
 50 51  0  0  0  0  0  0  0  0999 V2000
    8.3554    1.2898    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    1.1980   -0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.7362    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    0.3708    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.7061    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    0.1698    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    0.1112    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    1.1783    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.1225    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.0140    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    0.0422    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.7838   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -1.0251    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -0.0799    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -0.6464    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832   -1.7014    1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    1.2176   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    2.0599    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    1.1422   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    2.2294   -1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.1606   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -1.0007   -2.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.0832    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -2.2448   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -3.3604   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.9974    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152    2.2809    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7370    0.4556    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8729    1.3277   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    1.7436    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    0.0308   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    0.7299    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -0.8978    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743    2.0529    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    1.9872    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.7555   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698    0.1517    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -1.0554   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    0.1521    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -1.9590    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039    1.7710   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    3.0049    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.2634   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    2.3340   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.0674   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.4174   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -3.0527   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -4.1699   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -3.6556    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -1.8660    0.3507 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26  7  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Phenyl triisopropylsilyl selenide	HMDB
TrIIsopropyl(phenylseleno)silane	HMDB
Methyl 3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoic acid	Generator

Chemical Formula

C₁₇H₂₄O₉

Average Molecular Weight

372.3671

Monoisotopic Molecular Weight

372.142032366

IUPAC Name

methyl 3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate

Traditional Name

methyl 3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate

CAS Registry Number

134860-03-0

SMILES

COC(=O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C17H24O9/c1-23-11-7-9(4-6-13(19)24-2)3-5-10(11)25-17-16(22)15(21)14(20)12(8-18)26-17/h3,5,7,12,14-18,20-22H,4,6,8H2,1-2H3

InChI Key

GPJDWVYEUMEYKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Fatty acid ester
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Fatty acyl
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039234)
Cytoplasm (HMDB: HMDB0039234)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039234)

Source

Exogenous

Food

Food (HMDB: HMDB0039234)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0039234)

Not Available

Nutrient (HMDB: HMDB0039234)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	108 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	9085 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	2.67 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-0.53	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.32 m³·mol⁻¹	ChemAxon
Polarizability	37.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	188.504	31661259
DarkChem	[M-H]-	185.48	31661259
DeepCCS	[M+H]+	189.197	30932474
DeepCCS	[M-H]-	186.741	30932474
DeepCCS	[M-2H]-	221.257	30932474
DeepCCS	[M+Na]+	197.199	30932474
AllCCS	[M+H]+	188.4	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.6	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	186.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Citrusin E	COC(=O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3769.0	Standard polar	33892256
Citrusin E	COC(=O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3000.7	Standard non polar	33892256
Citrusin E	COC(=O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3122.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Citrusin E,1TMS,isomer #1	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1	2972.0	Semi standard non polar	33892256
Citrusin E,1TMS,isomer #2	COC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	2944.7	Semi standard non polar	33892256
Citrusin E,1TMS,isomer #3	COC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	2932.0	Semi standard non polar	33892256
Citrusin E,1TMS,isomer #4	COC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	2957.0	Semi standard non polar	33892256
Citrusin E,2TMS,isomer #1	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	2921.5	Semi standard non polar	33892256
Citrusin E,2TMS,isomer #2	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	2908.9	Semi standard non polar	33892256
Citrusin E,2TMS,isomer #3	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	2922.4	Semi standard non polar	33892256
Citrusin E,2TMS,isomer #4	COC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	2888.5	Semi standard non polar	33892256
Citrusin E,2TMS,isomer #5	COC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	2914.2	Semi standard non polar	33892256
Citrusin E,2TMS,isomer #6	COC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	2907.9	Semi standard non polar	33892256
Citrusin E,3TMS,isomer #1	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	2896.1	Semi standard non polar	33892256
Citrusin E,3TMS,isomer #2	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	2928.8	Semi standard non polar	33892256
Citrusin E,3TMS,isomer #3	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	2898.1	Semi standard non polar	33892256
Citrusin E,3TMS,isomer #4	COC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	2866.7	Semi standard non polar	33892256
Citrusin E,4TMS,isomer #1	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	2927.6	Semi standard non polar	33892256
Citrusin E,1TBDMS,isomer #1	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1	3213.8	Semi standard non polar	33892256
Citrusin E,1TBDMS,isomer #2	COC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	3212.5	Semi standard non polar	33892256
Citrusin E,1TBDMS,isomer #3	COC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	3190.5	Semi standard non polar	33892256
Citrusin E,1TBDMS,isomer #4	COC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3223.9	Semi standard non polar	33892256
Citrusin E,2TBDMS,isomer #1	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	3385.7	Semi standard non polar	33892256
Citrusin E,2TBDMS,isomer #2	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	3365.3	Semi standard non polar	33892256
Citrusin E,2TBDMS,isomer #3	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3381.9	Semi standard non polar	33892256
Citrusin E,2TBDMS,isomer #4	COC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	3371.8	Semi standard non polar	33892256
Citrusin E,2TBDMS,isomer #5	COC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3395.2	Semi standard non polar	33892256
Citrusin E,2TBDMS,isomer #6	COC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3385.1	Semi standard non polar	33892256
Citrusin E,3TBDMS,isomer #1	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	3584.1	Semi standard non polar	33892256
Citrusin E,3TBDMS,isomer #2	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3629.5	Semi standard non polar	33892256
Citrusin E,3TBDMS,isomer #3	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3580.7	Semi standard non polar	33892256
Citrusin E,3TBDMS,isomer #4	COC(=O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3564.1	Semi standard non polar	33892256
Citrusin E,4TBDMS,isomer #1	COC(=O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	3797.6	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 - Citrusin E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-9368000000-b16ffa919a6dfef3d51c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citrusin E GC-MS (4 TMS) - 70eV, Positive	splash10-0002-2121049000-f9d23f5604c1205e9b90	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citrusin E 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 - Citrusin E 10V, Positive-QTOF	splash10-03kc-0659000000-71c2bc9c83daf974f367	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 20V, Positive-QTOF	splash10-03di-0941000000-39a98898624786cd8f69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 40V, Positive-QTOF	splash10-000b-1910000000-05cfaaeb2dfc176a2957	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 10V, Negative-QTOF	splash10-05fr-1449000000-56b6c74c82cfadd1537a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 20V, Negative-QTOF	splash10-0a6u-2954000000-c33b8237b88ab302473e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 40V, Negative-QTOF	splash10-054o-4920000000-ca889894dff723df7e97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 10V, Positive-QTOF	splash10-03ka-0429000000-35c0a603a1ae75dd09f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 20V, Positive-QTOF	splash10-000i-0944000000-b25ce3eaac23e1eccd4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 40V, Positive-QTOF	splash10-00di-2980000000-3ea21c195d568acb8b5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 10V, Negative-QTOF	splash10-00dr-0009000000-71bcb5367da543403237	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 20V, Negative-QTOF	splash10-006y-9647000000-d6cf0e2d93b960877360	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrusin E 40V, Negative-QTOF	splash10-0002-2922000000-6cfa062180f5e50425f1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018767

KNApSAcK ID

C00054075

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752581

PDB ID

Not Available

ChEBI ID

168372

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875321

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 Citrusin E (HMDB0039234)

MOL for HMDB0039234 (Citrusin E)

3D MOL for HMDB0039234 (Citrusin E)

3D SDF for HMDB0039234 (Citrusin E)

3D-SDF for HMDB0039234 (Citrusin E)

PDB for HMDB0039234 (Citrusin E)

3D PDB for HMDB0039234 (Citrusin E)

SMILES for HMDB0039234 (Citrusin E)

INCHI for HMDB0039234 (Citrusin E)

Structure for HMDB0039234 (Citrusin E)

3D Structure for HMDB0039234 (Citrusin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra