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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:54 UTC

Update Date

2022-03-07 02:53:31 UTC

HMDB ID

HMDB0032955

Secondary Accession Numbers

HMDB32955

Metabolite Identification

Common Name

5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin

Description

5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin has been detected, but not quantified in, citrus. This could make 5-(6-hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin.

Structure

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


  Mrv0541 05061306492D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  2  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23  4  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  END

HMDB0032955
     RDKit          3D
5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin
 49 50  0  0  0  0  0  0  0  0999 V2000
    6.5473    1.2388    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    1.1466    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    2.3148   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.1203    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210   -0.5810   -1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    0.1454    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -1.1443   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.9424   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -2.0847   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.2260    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    0.5842    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -0.4774   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.3042   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    0.9784    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    1.2485    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    2.5478    0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    3.5791    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    0.2038   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1810   -1.0946   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255   -2.0749   -0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605   -3.3095   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202   -4.2300   -1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -3.5862   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -2.5913   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -1.3095   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    2.1644    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    0.4209    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.1022   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.5296   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    3.1896    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504   -0.9051    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.2880   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.9206   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.5042    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -1.9134    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -1.4830   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.2854    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -3.0111   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   -1.9629   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.0446    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.0956    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.3776   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    1.7726    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    3.5360   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    3.2561    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    4.5536    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786    0.4009   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -4.5853   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -2.7973   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 13  1  0
 25 19  2  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
M  END


  Mrv0541 05061306492D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  2  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23  4  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032955

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC\C=C(/C)CCC(O)C(C)=C)=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-13(2)17(21)7-5-14(3)9-10-24-18-11-15(23-4)12-19-16(18)6-8-20(22)25-19/h6,8-9,11-12,17,21H,1,5,7,10H2,2-4H3/b14-9+

> <INCHI_KEY>
KQPVSSJMHATTGK-NTEUORMPSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.4016

> <EXACT_MASS>
344.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.708928572631194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.3161000519999995

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.09893432016619

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4430000354614774

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
97.83879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxychromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032955
     RDKit          3D
5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin
 49 50  0  0  0  0  0  0  0  0999 V2000
    6.5473    1.2388    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    1.1466    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    2.3148   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.1203    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210   -0.5810   -1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    0.1454    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -1.1443   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.9424   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -2.0847   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.2260    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    0.5842    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -0.4774   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.3042   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    0.9784    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    1.2485    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    2.5478    0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    3.5791    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    0.2038   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1810   -1.0946   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255   -2.0749   -0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605   -3.3095   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202   -4.2300   -1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -3.5862   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -2.5913   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -1.3095   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    2.1644    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    0.4209    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.1022   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.5296   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    3.1896    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504   -0.9051    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.2880   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.9206   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.5042    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -1.9134    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -1.4830   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.2854    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -3.0111   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   -1.9629   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.0446    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.0956    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.3776   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    1.7726    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    3.5360   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    3.2561    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    4.5536    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786    0.4009   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -4.5853   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -2.7973   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 13  1  0
 25 19  2  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -14.671   2.310   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   23                                                            
CONECT    5    7   14                                                       
CONECT    6    8   16                                                       
CONECT    7    5   17                                                       
CONECT    8    6   20                                                       
CONECT    9   10   14                                                       
CONECT   10    9   24                                                       
CONECT   11   15   18                                                       
CONECT   12   15   19                                                       
CONECT   13    1    2   17                                                  
CONECT   14    3    5    9                                                  
CONECT   15   11   12   23                                                  
CONECT   16    6   18   19                                                  
CONECT   17    7   13   21                                                  
CONECT   18   11   16   24                                                  
CONECT   19   12   16   25                                                  
CONECT   20    8   22   25                                                  
CONECT   21   17                                                            
CONECT   22   20                                                            
CONECT   23    4   15                                                       
CONECT   24   10   18                                                       
CONECT   25   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0032955
HETATM    1  C1  UNL     1       6.547   1.239   1.408  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.747   1.147   0.364  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.578   2.315  -0.535  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.016  -0.120   0.087  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.421  -0.581  -1.173  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.521   0.145   0.107  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.782  -1.144  -0.175  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.307  -0.942  -0.167  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.423  -2.085  -0.422  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.760   0.226   0.061  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.647   0.584   0.102  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.521  -0.477  -0.136  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.904  -0.304  -0.132  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.400   0.978   0.120  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.752   1.248   0.144  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.230   2.548   0.400  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.264   3.579   0.634  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.618   0.204  -0.090  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.181  -1.095  -0.346  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.025  -2.075  -0.567  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.661  -3.310  -0.812  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.520  -4.230  -1.021  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.311  -3.586  -0.838  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.380  -2.591  -0.612  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.806  -1.310  -0.359  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.068   2.164   1.591  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.709   0.421   2.096  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.842   2.102  -1.325  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.580   2.530  -0.987  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.293   3.190   0.104  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.250  -0.905   0.834  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.825  -0.288  -1.889  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.326   0.921  -0.640  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.254   0.504   1.120  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.113  -1.913   0.542  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.122  -1.483  -1.183  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.186  -2.285   0.481  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.007  -3.011  -0.596  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.195  -1.963  -1.349  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.493   1.045   0.246  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.851   1.096   1.078  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.851   1.378  -0.669  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.713   1.773   0.299  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.580   3.536  -0.249  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.682   3.256   1.520  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.730   4.554   0.764  1.00  0.00           H  
HETATM   47  H22 UNL     1      -6.679   0.401  -0.074  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.972  -4.585  -1.035  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.326  -2.797  -0.630  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3    4
CONECT    3   28   29   30
CONECT    4    5    6   31
CONECT    5   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   10   10
CONECT    9   37   38   39
CONECT   10   11   40
CONECT   11   12   41   42
CONECT   12   13
CONECT   13   14   14   25
CONECT   14   15   43
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   44   45   46
CONECT   18   19   47
CONECT   19   20   25   25
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   48
CONECT   24   25   49
END

HMDB0032955
     RDKit          3D
5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin
 49 50  0  0  0  0  0  0  0  0999 V2000
    6.5473    1.2388    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    1.1466    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    2.3148   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.1203    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210   -0.5810   -1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    0.1454    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -1.1443   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.9424   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -2.0847   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.2260    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    0.5842    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -0.4774   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.3042   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    0.9784    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    1.2485    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    2.5478    0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    3.5791    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    0.2038   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1810   -1.0946   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255   -2.0749   -0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605   -3.3095   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202   -4.2300   -1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107   -3.5862   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -2.5913   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -1.3095   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    2.1644    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    0.4209    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.1022   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.5296   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    3.1896    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504   -0.9051    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.2880   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.9206   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.5042    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -1.9134    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -1.4830   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.2854    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -3.0111   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   -1.9629   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.0446    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.0956    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.3776   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    1.7726    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    3.5360   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    3.2561    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    4.5536    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786    0.4009   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -4.5853   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -2.7973   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 13  1  0
 25 19  2  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₅

Average Molecular Weight

344.4016

Monoisotopic Molecular Weight

344.162373878

IUPAC Name

5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxy-2H-chromen-2-one

Traditional Name

5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxychromen-2-one

CAS Registry Number

40520-59-0

SMILES

COC1=CC(OC\C=C(/C)CCC(O)C(C)=C)=C2C=CC(=O)OC2=C1

InChI Identifier

InChI=1S/C20H24O5/c1-13(2)17(21)7-5-14(3)9-10-24-18-11-15(23-4)12-19-16(18)6-8-20(22)25-19/h6,8-9,11-12,17,21H,1,5,7,10H2,2-4H3/b14-9+

InChI Key

KQPVSSJMHATTGK-NTEUORMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Fatty alcohol
Anisole
Alkyl aryl ether
Pyranone
Fatty acyl
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032955)
Cell membrane (HMDB: HMDB0032955)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032955)

Source

Exogenous

Exogenous (HMDB: HMDB0032955)

Food

Food (HMDB: HMDB0032955)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0032955)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032955)

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	4.46 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	0.011 g/L	ALOGPS
logP	3.41	ALOGPS
logP	3.32	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	18.1	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	97.84 m³·mol⁻¹	ChemAxon
Polarizability	37.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.379	31661259
DarkChem	[M-H]-	180.637	31661259
DeepCCS	[M+H]+	183.14	30932474
DeepCCS	[M-H]-	180.718	30932474
DeepCCS	[M-2H]-	215.015	30932474
DeepCCS	[M+Na]+	191.178	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	187.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.05 minutes	32390414
Predicted by Siyang on May 30, 2022	14.31 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2327.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	316.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	199.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	117.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	568.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	567.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1209.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	490.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1417.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	293.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	379.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin	COC1=CC(OC\C=C(/C)CCC(O)C(C)=C)=C2C=CC(=O)OC2=C1	3850.7	Standard polar	33892256
5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin	COC1=CC(OC\C=C(/C)CCC(O)C(C)=C)=C2C=CC(=O)OC2=C1	2849.9	Standard non polar	33892256
5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin	COC1=CC(OC\C=C(/C)CCC(O)C(C)=C)=C2C=CC(=O)OC2=C1	3044.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin,1TMS,isomer #1	C=C(C)C(CC/C(C)=C/COC1=CC(OC)=CC2=C1C=CC(=O)O2)O[Si](C)(C)C	2902.5	Semi standard non polar	33892256
5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin,1TBDMS,isomer #1	C=C(C)C(CC/C(C)=C/COC1=CC(OC)=CC2=C1C=CC(=O)O2)O[Si](C)(C)C(C)(C)C	3105.1	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 - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9187000000-0cc39db9b9614a4c1e5d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin GC-MS (1 TMS) - 70eV, Positive	splash10-002f-9745200000-7ce411b5dd510ec07a77	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 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 - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 10V, Positive-QTOF	splash10-004j-0319000000-6c86e54201c6cd77e698	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 20V, Positive-QTOF	splash10-0fg6-6935000000-c190f874448f4297a095	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 40V, Positive-QTOF	splash10-00xu-9410000000-2b8a199f181cebdbdcd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 10V, Negative-QTOF	splash10-0006-0319000000-e17b9b6aec5d0a4c4c22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 20V, Negative-QTOF	splash10-0006-0913000000-ff154f29268a1c4c9d90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 40V, Negative-QTOF	splash10-0002-1900000000-dd0eb5b8b1c3832dcff0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 10V, Positive-QTOF	splash10-002f-0908000000-89e9de80b255a4aa1a24	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 20V, Positive-QTOF	splash10-000i-2961000000-b7d78bbc4875463fda8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 40V, Positive-QTOF	splash10-0006-2931000000-c3546485a911d714ac83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 10V, Negative-QTOF	splash10-002f-0209000000-9cbaf4dbb790db14b8b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 20V, Negative-QTOF	splash10-0006-0913000000-848df764282a69fb9066	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin 40V, Negative-QTOF	splash10-01ox-0900000000-100674f6111fac368e59	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010941

KNApSAcK ID

Not Available

Chemspider ID

35013519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751351

PDB ID

Not Available

ChEBI ID

174640

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1832621

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 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin (HMDB0032955)

MOL for HMDB0032955 (5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin)

3D MOL for HMDB0032955 (5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin)

3D SDF for HMDB0032955 (5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin)

3D-SDF for HMDB0032955 (5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin)

PDB for HMDB0032955 (5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin)

3D PDB for HMDB0032955 (5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin)

SMILES for HMDB0032955 (5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin)

INCHI for HMDB0032955 (5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin)

Structure for HMDB0032955 (5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin)

3D Structure for HMDB0032955 (5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra