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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:53 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030601

Secondary Accession Numbers

HMDB30601

Metabolite Identification

Common Name

Edultin

Description

Edultin, also known as cnidimin or libanotin, belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Based on a literature review very few articles have been published on Edultin.

Structure

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


  Mrv0541 05061305222D          

 28 30  0  0  0  0            999 V2000
    0.3230   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -2.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 23 15  2  0  0  0  0
 24 20  2  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0030601
     RDKit          3D
Edultin
 50 52  0  0  0  0  0  0  0  0999 V2000
    2.2229   -1.4839   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -1.4825   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -1.0111    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0367    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.4986    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -0.0694    1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -0.4398   -0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    0.0599    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.9551    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -0.2876   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -0.9950   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.3684   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -3.0103    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -4.3577    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -4.9337    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -4.1665    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -4.6413    1.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.8639    0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -2.3233    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.0841   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.1832   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.5500   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    2.6499    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    3.5647   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    2.7671   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    3.9689    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    4.2722    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    4.8402    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -1.9602   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -2.1550   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -0.4787   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -1.8667   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267   -2.0389    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -0.7128    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -0.2705    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.4109    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603   -0.4844   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -2.8842   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -4.9486    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -6.0065    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.0682   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    2.0269    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    2.2894    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    3.6983    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    3.0951   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    3.6252   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    4.5312   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    5.0167   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    3.3534   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    4.6757    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 21  8  1  0
 19  9  1  0
 19 13  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END


  Mrv0541 05061305222D          

 28 30  0  0  0  0            999 V2000
    0.3230   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -2.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 23 15  2  0  0  0  0
 24 20  2  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030601

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-

> <INCHI_KEY>
FFCDTHIJWHJUQJ-WDZFZDKYSA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.3952

> <EXACT_MASS>
386.136553058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.665028503082716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.467460104999999

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902810281095004

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
100.52969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[2-(acetyloxy)propan-2-yl]-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030601
     RDKit          3D
Edultin
 50 52  0  0  0  0  0  0  0  0999 V2000
    2.2229   -1.4839   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -1.4825   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -1.0111    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0367    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.4986    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -0.0694    1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -0.4398   -0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    0.0599    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.9551    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -0.2876   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -0.9950   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.3684   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -3.0103    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -4.3577    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -4.9337    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -4.1665    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -4.6413    1.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.8639    0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -2.3233    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.0841   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.1832   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.5500   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    2.6499    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    3.5647   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    2.7671   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    3.9689    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    4.2722    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    4.8402    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -1.9602   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -2.1550   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -0.4787   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -1.8667   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267   -2.0389    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -0.7128    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -0.2705    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.4109    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603   -0.4844   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -2.8842   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -4.9486    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -6.0065    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.0682   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    2.0269    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    2.2894    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    3.6983    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    3.0951   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    3.6252   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    4.5312   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    5.0167   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    3.3534   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    4.6757    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 21  8  1  0
 19  9  1  0
 19 13  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 27 48  1  0
 27 49  1  0
 27 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       0.603  -3.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.305  -4.989   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.711  -3.893   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.330  -2.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.952   0.578   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.715  -4.353   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.193  -3.923   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.402  -3.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.560  -2.428   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.141  -0.731   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.045  -3.810   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.289  -1.848   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.449  -1.362   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.719   1.616   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.062  -0.587   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.039  -1.998   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.450  -1.543   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   21                                                            
CONECT    5   21                                                            
CONECT    6    1   11                                                       
CONECT    7    9   13                                                       
CONECT    8   10   13                                                       
CONECT    9    7   14                                                       
CONECT   10    8   15                                                       
CONECT   11    2    6   20                                                  
CONECT   12    3   22   28                                                  
CONECT   13    7    8   17                                                  
CONECT   14    9   16   25                                                  
CONECT   15   10   23   26                                                  
CONECT   16   14   17   18                                                  
CONECT   17   13   16   26                                                  
CONECT   18   16   19   27                                                  
CONECT   19   18   21   25                                                  
CONECT   20   11   24   27                                                  
CONECT   21    4    5   19   28                                             
CONECT   22   12                                                            
CONECT   23   15                                                            
CONECT   24   20                                                            
CONECT   25   14   19                                                       
CONECT   26   15   17                                                       
CONECT   27   18   20                                                       
CONECT   28   12   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0030601
HETATM    1  C1  UNL     1       2.223  -1.484  -2.004  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.315  -1.483  -1.031  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.089  -1.011   0.189  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.237  -1.037   1.130  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.785  -0.499   0.576  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.661  -0.069   1.760  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.684  -0.440  -0.226  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.575   0.060   0.163  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.653  -0.955   0.048  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.782  -0.288  -0.374  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.962  -0.995  -0.569  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.972  -2.368  -0.330  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.814  -3.010   0.096  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.836  -4.358   0.327  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.636  -4.934   0.752  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.509  -4.166   0.922  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.596  -4.641   1.304  1.00  0.00           O  
HETATM   18  O4  UNL     1      -0.529  -2.864   0.687  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.641  -2.323   0.292  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.499   1.084  -0.540  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.071   1.183  -0.681  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.693   2.550  -0.152  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.198   2.650   1.264  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.457   3.565  -1.006  1.00  0.00           C  
HETATM   25  O6  UNL     1       0.701   2.767  -0.238  1.00  0.00           O  
HETATM   26  C20 UNL     1       1.201   3.969   0.206  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.661   4.272   0.147  1.00  0.00           C  
HETATM   28  O7  UNL     1       0.424   4.840   0.673  1.00  0.00           O  
HETATM   29  H1  UNL     1       2.561  -1.960  -2.948  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.416  -2.155  -1.622  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.830  -0.479  -2.254  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.285  -1.867  -1.329  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.427  -2.039   1.537  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.173  -0.713   0.597  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.108  -0.270   1.947  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.571   0.411   1.225  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.860  -0.484  -0.901  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.887  -2.884  -0.486  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.734  -4.949   0.188  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.601  -6.007   0.951  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.869   1.068  -1.758  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.113   2.027   1.393  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.465   2.289   2.014  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.510   3.698   1.449  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.468   3.095  -1.178  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.978   3.625  -2.004  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.570   4.531  -0.507  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.850   5.017  -0.658  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.187   3.353  -0.148  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.041   4.676   1.107  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   32
CONECT    3    4    5
CONECT    4   33   34   35
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   21   36
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   37
CONECT   12   13   38
CONECT   13   14   19   19
CONECT   14   15   15   39
CONECT   15   16   40
CONECT   16   17   17   18
CONECT   18   19
CONECT   20   21
CONECT   21   22   41
CONECT   22   23   24   25
CONECT   23   42   43   44
CONECT   24   45   46   47
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   48   49   50
END

HMDB0030601
     RDKit          3D
Edultin
 50 52  0  0  0  0  0  0  0  0999 V2000
    2.2229   -1.4839   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -1.4825   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -1.0111    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0367    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.4986    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -0.0694    1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -0.4398   -0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    0.0599    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.9551    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -0.2876   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -0.9950   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.3684   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -3.0103    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -4.3577    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -4.9337    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -4.1665    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -4.6413    1.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.8639    0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -2.3233    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.0841   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.1832   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.5500   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    2.6499    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    3.5647   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    2.7671   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    3.9689    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    4.2722    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    4.8402    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -1.9602   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -2.1550   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -0.4787   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -1.8667   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267   -2.0389    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -0.7128    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -0.2705    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.4109    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603   -0.4844   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -2.8842   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -4.9486    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -6.0065    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.0682   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    2.0269    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    2.2894    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    3.6983    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    3.0951   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    3.6252   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    4.5312   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    5.0167   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    3.3534   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    4.6757    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 21  8  1  0
 19  9  1  0
 19 13  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cnidimin	HMDB
Libanotin	HMDB
8-[2-(Acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl (2Z)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₁H₂₂O₇

Average Molecular Weight

386.3952

Monoisotopic Molecular Weight

386.136553058

IUPAC Name

8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate

Traditional Name

8-[2-(acetyloxy)propan-2-yl]-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

15591-75-0

SMILES

C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O

InChI Identifier

InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-

InChI Key

FFCDTHIJWHJUQJ-WDZFZDKYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Fatty acid ester
Pyranone
Dicarboxylic acid or derivatives
Pyran
Fatty acyl
Benzenoid
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030601)

Cellular substructure

Membrane (HMDB: HMDB0030601)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030601)

Source

Endogenous

Endogenous (HMDB: HMDB0030601)

Plant

Plant (HMDB: HMDB0030601)

Exogenous

Food

Food (HMDB: HMDB0030601)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	160 - 161 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.9 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	0.0084 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.47	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.53 m³·mol⁻¹	ChemAxon
Polarizability	39.67 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]+	192.183	31661259
DarkChem	[M-H]-	185.031	31661259
DeepCCS	[M+H]+	189.077	30932474
DeepCCS	[M-H]-	186.719	30932474
DeepCCS	[M-2H]-	221.044	30932474
DeepCCS	[M+Na]+	196.069	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.0	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	196.3	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Edultin	C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O	4051.2	Standard polar	33892256
Edultin	C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O	2659.3	Standard non polar	33892256
Edultin	C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O	2827.2	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 - Edultin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgl-9333000000-eb2cd0806d52f3c1c319	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edultin 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 - Edultin 10V, Positive-QTOF	splash10-003i-3129000000-78d2697752c60025b550	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 20V, Positive-QTOF	splash10-057j-9224000000-4c5f19e70c94a2a40865	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 40V, Positive-QTOF	splash10-0pc1-9310000000-341ecd4eb984a2c7a18e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 10V, Negative-QTOF	splash10-052u-6029000000-2f28cec266ff52f549aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 20V, Negative-QTOF	splash10-0a4i-9025000000-dd61d3c7ee4e5a5b78d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 40V, Negative-QTOF	splash10-0a4i-9010000000-07acaf09f3982978a1eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 10V, Negative-QTOF	splash10-0a4i-9030000000-f20fef053c17c60a8075	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 20V, Negative-QTOF	splash10-0a4i-9111000000-ab111cf5f49022774b2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 40V, Negative-QTOF	splash10-0pb9-9320000000-8e1b7617641ce0c75540	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 10V, Positive-QTOF	splash10-004j-0096000000-b88b8b13380852aec01f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 20V, Positive-QTOF	splash10-004i-0194000000-12e90d2373d304361dac	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edultin 40V, Positive-QTOF	splash10-004m-4190000000-0785da9aeca1a582b75d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002495

KNApSAcK ID

C00054540

Chemspider ID

35013236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91698393

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821311

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 Edultin (HMDB0030601)

MOL for HMDB0030601 (Edultin)

3D MOL for HMDB0030601 (Edultin)

3D SDF for HMDB0030601 (Edultin)

3D-SDF for HMDB0030601 (Edultin)

PDB for HMDB0030601 (Edultin)

3D PDB for HMDB0030601 (Edultin)

SMILES for HMDB0030601 (Edultin)

INCHI for HMDB0030601 (Edultin)

Structure for HMDB0030601 (Edultin)

3D Structure for HMDB0030601 (Edultin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra