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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:58:18 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033258

Secondary Accession Numbers

HMDB33258

Metabolite Identification

Common Name

Isoyatein

Description

Isoyatein belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Isoyatein has been detected, but not quantified in, herbs and spices. This could make isoyatein a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoyatein.

Structure

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

  Mrv0541 05061307012D          

 29 32  0  0  0  0            999 V2000
    4.1839    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    4.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662    4.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    3.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    4.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    4.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24  1  1  0  0  0  0
 24 19  1  0  0  0  0
 25  2  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 21  1  0  0  0  0
 27 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 12  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
M  END

HMDB0033258
     RDKit          3D
Isoyatein
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.1758   -2.7070   -2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -1.6945   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107   -0.6882   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390   -0.6004   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    0.3928   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    0.4542   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -0.3446    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    0.2438    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.3621    2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.4480    1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.7380    2.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -0.1470    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -1.0012   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7966   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -1.6439    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -1.4093    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -0.3502   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    0.5129   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.2830   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530    1.4524   -1.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    1.4236   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    0.0653   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.3303    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.2767    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.1983    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    3.2815    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    0.2622   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665    0.1816   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7087   -0.5404    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -2.3700   -3.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -3.0594   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -3.5897   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -1.3604   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    1.5195   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    0.0852   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.4215    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.0232    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    1.3412    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    0.9230    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -0.6659   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -2.0811   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -2.5087    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590   -2.0998    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.9541   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    1.7208   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    2.0327    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    2.1372    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    3.7514    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    3.9665    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    2.9319    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552    0.1818    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072   -1.3191    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -0.9802    0.4110 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 12  7  1  0
 19 14  1  0
 22 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
M  END

  Mrv0541 05061307012D          

 29 32  0  0  0  0            999 V2000
    4.1839    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    4.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662    4.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    3.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    4.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    4.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24  1  1  0  0  0  0
 24 19  1  0  0  0  0
 25  2  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 21  1  0  0  0  0
 27 11  1  0  0  0  0
 27 22  1  0  0  0  0
 28 12  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033258

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2COC(=O)C2CC2=CC3=C(OCO3)C=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3

> <INCHI_KEY>
HHRGVAZECZEYPH-UHFFFAOYSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.4218

> <EXACT_MASS>
400.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25966571125387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.3644753563333327

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2672620478482886

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
103.9027

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033258
     RDKit          3D
Isoyatein
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.1758   -2.7070   -2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -1.6945   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107   -0.6882   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390   -0.6004   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    0.3928   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    0.4542   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -0.3446    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    0.2438    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.3621    2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.4480    1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.7380    2.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -0.1470    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -1.0012   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7966   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -1.6439    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -1.4093    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -0.3502   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    0.5129   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.2830   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530    1.4524   -1.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    1.4236   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    0.0653   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.3303    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.2767    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.1983    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    3.2815    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    0.2622   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665    0.1816   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7087   -0.5404    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -2.3700   -3.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -3.0594   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -3.5897   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -1.3604   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    1.5195   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    0.0852   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.4215    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.0232    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    1.3412    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    0.9230    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -0.6659   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -2.0811   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -2.5087    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590   -2.0998    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.9541   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    1.7208   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    2.0327    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    2.1372    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    3.7514    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    3.9665    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    2.9319    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552    0.1818    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072   -1.3191    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -0.9802    0.4110 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 12  7  1  0
 19 14  1  0
 22 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 26 48  1  0
 26 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       7.810   9.142   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.028   8.033   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.884   9.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.138   2.562   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.314   5.099   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.923   4.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.789   1.852   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.458   4.068   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.283   1.532   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.634   6.605   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.243   6.051   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.099   7.081   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.529  -0.626   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.849  -2.133   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.490   7.636   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.708   6.526   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.419   8.587   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.559   0.518   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    5   13                                                       
CONECT    5    4   17                                                       
CONECT    6   14   15                                                       
CONECT    7   13   16                                                       
CONECT    8   13   18                                                       
CONECT    9   14   19                                                       
CONECT   10   14   20                                                       
CONECT   11   15   27                                                       
CONECT   12   28   29                                                       
CONECT   13    4    7    8                                                  
CONECT   14    6    9   10                                                  
CONECT   15    6   11   16                                                  
CONECT   16    7   15   22                                                  
CONECT   17    5   18   28                                                  
CONECT   18    8   17   29                                                  
CONECT   19    9   21   24                                                  
CONECT   20   10   21   25                                                  
CONECT   21   19   20   26                                                  
CONECT   22   16   23   27                                                  
CONECT   23   22                                                            
CONECT   24    1   19                                                       
CONECT   25    2   20                                                       
CONECT   26    3   21                                                       
CONECT   27   11   22                                                       
CONECT   28   12   17                                                       
CONECT   29   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0033258
HETATM    1  C1  UNL     1      -4.176  -2.707  -2.450  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.743  -1.695  -1.677  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.011  -0.688  -1.059  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.639  -0.600  -1.159  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.901   0.393  -0.552  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.406   0.454  -0.685  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.162  -0.345   0.443  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.278   0.244   1.765  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.667  -0.362   2.637  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.898  -0.448   1.981  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.955  -0.738   2.581  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.683  -0.147   0.565  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.409  -1.001  -0.414  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.866  -0.797  -0.273  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.638  -1.644   0.497  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.984  -1.409   0.619  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.601  -0.350  -0.004  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.850   0.513  -0.781  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.501   0.283  -0.907  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.753   1.452  -1.258  1.00  0.00           O  
HETATM   21  C17 UNL     1       7.899   1.424  -0.424  1.00  0.00           C  
HETATM   22  O5  UNL     1       7.942   0.065  -0.012  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.594   1.330   0.184  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.984   1.277   0.310  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.705   2.198   1.038  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.095   3.282   1.723  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.675   0.262  -0.318  1.00  0.00           C  
HETATM   28  O7  UNL     1      -6.066   0.182  -0.211  1.00  0.00           O  
HETATM   29  C22 UNL     1      -6.709  -0.540   0.818  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.089  -2.370  -3.508  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.230  -3.059  -2.020  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.878  -3.590  -2.402  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.134  -1.360  -1.749  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.088   1.519  -0.526  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.070   0.085  -1.664  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.002  -1.421   0.365  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.309   0.023   2.031  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.058   1.341   1.697  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.934   0.923   0.331  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.113  -0.666  -1.430  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.197  -2.081  -0.280  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.161  -2.509   0.991  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.559  -2.100   1.235  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.904   0.954  -1.514  1.00  0.00           H  
HETATM   45  H16 UNL     1       8.768   1.721  -1.012  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.786   2.033   0.476  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.083   2.137   0.688  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.805   3.751   2.400  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.704   3.967   0.943  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.190   2.932   2.288  1.00  0.00           H  
HETATM   51  H22 UNL     1      -6.955   0.182   1.640  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.007  -1.319   1.177  1.00  0.00           H  
HETATM   53  H24 UNL     1      -7.648  -0.980   0.411  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   23   23
CONECT    6    7   34   35
CONECT    7    8   12   36
CONECT    8    9   37   38
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   39
CONECT   13   14   40   41
CONECT   14   15   15   19
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18   22
CONECT   18   19   19   20
CONECT   19   44
CONECT   20   21
CONECT   21   22   45   46
CONECT   23   24   47
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   48   49   50
CONECT   27   28
CONECT   28   29
CONECT   29   51   52   53
END

HMDB0033258
     RDKit          3D
Isoyatein
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.1758   -2.7070   -2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -1.6945   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107   -0.6882   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390   -0.6004   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    0.3928   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    0.4542   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -0.3446    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    0.2438    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.3621    2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.4480    1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.7380    2.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -0.1470    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -1.0012   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7966   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -1.6439    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -1.4093    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -0.3502   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    0.5129   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.2830   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530    1.4524   -1.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    1.4236   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    0.0653   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.3303    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.2767    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.1983    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    3.2815    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    0.2622   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665    0.1816   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7087   -0.5404    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -2.3700   -3.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -3.0594   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -3.5897   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -1.3604   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    1.5195   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    0.0852   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.4215    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.0232    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    1.3412    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    0.9230    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -0.6659   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -2.0811   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -2.5087    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590   -2.0998    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.9541   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    1.7208   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    2.0327    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    2.1372    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    3.7514    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    3.9665    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    2.9319    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552    0.1818    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072   -1.3191    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -0.9802    0.4110 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 12  7  1  0
 19 14  1  0
 22 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 26 48  1  0
 26 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

Not Available

Chemical Formula

C₂₂H₂₄O₇

Average Molecular Weight

400.4218

Monoisotopic Molecular Weight

400.152203122

IUPAC Name

3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

Traditional Name

3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

CAS Registry Number

101751-72-8

SMILES

COC1=CC(CC2COC(=O)C2CC2=CC3=C(OCO3)C=C2)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3

InChI Key

HHRGVAZECZEYPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033258)
Cell membrane (HMDB: HMDB0033258)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033258)

Source

Exogenous

Exogenous (HMDB: HMDB0033258)

Food

Food (HMDB: HMDB0033258)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033258)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033258)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.93 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	0.0062 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.36	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.9 m³·mol⁻¹	ChemAxon
Polarizability	41.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.142	31661259
DarkChem	[M-H]-	195.492	31661259
DeepCCS	[M+H]+	187.537	30932474
DeepCCS	[M-H]-	185.179	30932474
DeepCCS	[M-2H]-	219.275	30932474
DeepCCS	[M+Na]+	194.503	30932474
AllCCS	[M+H]+	196.3	32859911
AllCCS	[M+H-H2O]+	193.5	32859911
AllCCS	[M+NH4]+	199.0	32859911
AllCCS	[M+Na]+	199.7	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	199.8	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoyatein	COC1=CC(CC2COC(=O)C2CC2=CC3=C(OCO3)C=C2)=CC(OC)=C1OC	4559.9	Standard polar	33892256
Isoyatein	COC1=CC(CC2COC(=O)C2CC2=CC3=C(OCO3)C=C2)=CC(OC)=C1OC	3174.3	Standard non polar	33892256
Isoyatein	COC1=CC(CC2COC(=O)C2CC2=CC3=C(OCO3)C=C2)=CC(OC)=C1OC	3209.1	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 - Isoyatein GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-0904000000-540d8d7720364d1e8326	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoyatein GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoyatein 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 - Isoyatein 10V, Positive-QTOF	splash10-0udi-0135900000-00669d9047fc87a06ad5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 20V, Positive-QTOF	splash10-0pb9-0389300000-3b1ecab1c1899b882d8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 40V, Positive-QTOF	splash10-0c04-0921000000-f34f4639a38a3efdc17c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 10V, Negative-QTOF	splash10-0002-0009000000-d73b163a00fa5c80290e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 20V, Negative-QTOF	splash10-053b-0109000000-dedd09f6c011bb19e7bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 40V, Negative-QTOF	splash10-0g1r-0379000000-6fa513feed347a34edff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 10V, Positive-QTOF	splash10-0udi-0023900000-b6d8fad61f189b29ffac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 20V, Positive-QTOF	splash10-0f79-0917400000-34fd92edccac3ee5c6b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 40V, Positive-QTOF	splash10-0a5i-0459000000-d6ec92f9dbdd1b6620b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 10V, Negative-QTOF	splash10-0002-0009000000-bdf78dc3c9078d270e62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 20V, Negative-QTOF	splash10-00l2-0009000000-324454b7006f18573af3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoyatein 40V, Negative-QTOF	splash10-0aos-1389000000-8b8814cabc610073d1bf	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

FDB011280

KNApSAcK ID

C00056346

Chemspider ID

35013568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14663714

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834241

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 Isoyatein (HMDB0033258)

MOL for HMDB0033258 (Isoyatein)

3D MOL for HMDB0033258 (Isoyatein)

3D SDF for HMDB0033258 (Isoyatein)

3D-SDF for HMDB0033258 (Isoyatein)

PDB for HMDB0033258 (Isoyatein)

3D PDB for HMDB0033258 (Isoyatein)

SMILES for HMDB0033258 (Isoyatein)

INCHI for HMDB0033258 (Isoyatein)

Structure for HMDB0033258 (Isoyatein)

3D Structure for HMDB0033258 (Isoyatein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra