Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:43:23 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039309

Secondary Accession Numbers

HMDB39309

Metabolite Identification

Common Name

9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one

Description

9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one.

Structure

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


  Mrv0541 05061311002D          

 25 27  0  0  0  0            999 V2000
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
M  END

HMDB0039309
     RDKit          3D
9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.9573   -1.6637    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.2782    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    0.8168    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -0.0327    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    1.3115    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    1.5488   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.6943   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.7632   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.2369   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    0.4610   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    0.6524    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656    0.0501    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -1.1926    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -1.9960    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -3.0853    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -3.0009    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -1.7891    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -1.1719    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    0.0747   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    0.7389   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.9828   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    2.4967   -1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    3.6446   -1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    1.8705   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    0.6738   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.9366    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -2.3706    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -1.7654    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351    0.4710    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    1.6821    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    1.1858   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -0.8717    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    2.1089    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.5234    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.6308   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    1.3847   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.3335   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -1.0244   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.0108   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.3251   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.5913   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.8294   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -3.9204    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825   -3.7139    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3959   -1.6420    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3689    0.2727   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049    2.4867   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 12  1  0
 17 13  1  0
 25 19  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
M  END


  Mrv0541 05061311002D          

 25 27  0  0  0  0            999 V2000
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039309

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

> <INCHI_KEY>
SOVNCTNQAWWYAQ-OQLLNIDSSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.397

> <EXACT_MASS>
338.151809192

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.79334534103941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.805772115000001

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.460006767010426

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
99.77369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039309
     RDKit          3D
9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.9573   -1.6637    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.2782    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    0.8168    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -0.0327    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    1.3115    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    1.5488   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.6943   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.7632   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.2369   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    0.4610   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    0.6524    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656    0.0501    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -1.1926    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -1.9960    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -3.0853    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -3.0009    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -1.7891    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -1.1719    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    0.0747   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    0.7389   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.9828   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    2.4967   -1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    3.6446   -1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    1.8705   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    0.6738   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.9366    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -2.3706    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -1.7654    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351    0.4710    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    1.6821    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    1.1858   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -0.8717    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    2.1089    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.5234    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.6308   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    1.3847   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.3335   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -1.0244   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.0108   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.3251   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.5913   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.8294   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -3.9204    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825   -3.7139    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3959   -1.6420    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3689    0.2727   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049    2.4867   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 12  1  0
 17 13  1  0
 25 19  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  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       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.133  -0.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    6                                                       
CONECT    5    4   14                                                       
CONECT    6    4   15                                                       
CONECT    7    8   16                                                       
CONECT    8    7   18                                                       
CONECT    9   11   15                                                       
CONECT   10   12   17                                                       
CONECT   11    9   24                                                       
CONECT   12   10   23                                                       
CONECT   13   16   17                                                       
CONECT   14    1    2    5                                                  
CONECT   15    3    6    9                                                  
CONECT   16    7   13   20                                                  
CONECT   17   10   13   19                                                  
CONECT   18    8   22   25                                                  
CONECT   19   17   21   23                                                  
CONECT   20   16   21   25                                                  
CONECT   21   19   20   24                                                  
CONECT   22   18                                                            
CONECT   23   12   19                                                       
CONECT   24   11   21                                                       
CONECT   25   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0039309
HETATM    1  C1  UNL     1       5.957  -1.664   1.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.435  -0.278   1.075  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.438   0.817   0.982  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.119  -0.033   1.009  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.554   1.312   0.840  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.787   1.549  -0.408  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.614   0.694  -0.645  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.787  -0.763  -0.838  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.411   1.237  -0.726  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.834   0.461  -0.961  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.725   0.652   0.131  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.966   0.050   0.185  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.065  -1.193   0.778  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.180  -1.996   1.347  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.767  -3.085   1.768  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.110  -3.001   1.464  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.306  -1.789   0.829  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.438  -1.172   0.304  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.320   0.075  -0.287  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.406   0.739  -0.827  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.245   1.983  -1.408  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.965   2.497  -1.411  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.840   3.645  -1.952  1.00  0.00           O  
HETATM   24  O4  UNL     1      -3.933   1.871  -0.901  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.079   0.674  -0.340  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.703  -1.937   0.483  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.100  -2.371   1.237  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.450  -1.765   2.242  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.435   0.471   1.320  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.192   1.682   1.631  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.569   1.186  -0.055  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.448  -0.872   1.102  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.355   2.109   0.867  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.956   1.523   1.766  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.537   2.631  -0.485  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.501   1.385  -1.273  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.380  -1.334  -0.004  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.836  -1.024  -1.125  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.214  -1.011  -1.788  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.381   2.325  -0.606  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.574  -0.591  -1.098  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.382   0.829  -1.869  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.270  -3.920   2.277  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.883  -3.714   1.664  1.00  0.00           H  
HETATM   45  H20 UNL     1      -6.396  -1.642   0.348  1.00  0.00           H  
HETATM   46  H21 UNL     1      -7.369   0.273  -0.786  1.00  0.00           H  
HETATM   47  H22 UNL     1      -7.105   2.487  -1.824  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9    9
CONECT    8   37   38   39
CONECT    9   10   40
CONECT   10   11   41   42
CONECT   11   12
CONECT   12   13   13   25
CONECT   13   14   17
CONECT   14   15
CONECT   15   16   16   43
CONECT   16   17   44
CONECT   17   18   18
CONECT   18   19   45
CONECT   19   20   25   25
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   23   24
CONECT   24   25
END

HMDB0039309
     RDKit          3D
9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.9573   -1.6637    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.2782    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    0.8168    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -0.0327    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    1.3115    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    1.5488   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.6943   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.7632   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.2369   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    0.4610   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    0.6524    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656    0.0501    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -1.1926    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -1.9960    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -3.0853    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -3.0009    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -1.7891    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -1.1719    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    0.0747   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    0.7389   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.9828   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    2.4967   -1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    3.6446   -1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    1.8705   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    0.6738   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.9366    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -2.3706    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -1.7654    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351    0.4710    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    1.6821    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    1.1858   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -0.8717    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    2.1089    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.5234    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.6308   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    1.3847   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.3335   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -1.0244   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.0108   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.3251   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.5913   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.8294   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -3.9204    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825   -3.7139    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3959   -1.6420    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3689    0.2727   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049    2.4867   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 12  1  0
 17 13  1  0
 25 19  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Geranyloxy psoralen	ChEMBL, HMDB
8-Geranyloxypsoralen	HMDB
9-Geranyloxypsoralen	HMDB
Xanthotoxol geranyl ether	HMDB
5-Geranoxypsoralen	MeSH
Bergamottin	MeSH

Chemical Formula

C₂₁H₂₂O₄

Average Molecular Weight

338.397

Monoisotopic Molecular Weight

338.151809192

IUPAC Name

9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

CAS Registry Number

7437-55-0

SMILES

CC(C)=CCC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

InChI Identifier

InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

InChI Key

SOVNCTNQAWWYAQ-OQLLNIDSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Linear furanocoumarin
Furanocoumarin
Psoralen
Coumarin
Benzopyran
1-benzopyran
Monoterpenoid
Aromatic monoterpenoid
Benzofuran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Furan
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039309)

Cellular substructure

Membrane (HMDB: HMDB0039309)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039309)

Source

Exogenous

Food

Food (HMDB: HMDB0039309)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0039309)

Not Available

Nutrient (HMDB: HMDB0039309)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	53 - 54 °C	Not Available
Boiling Point	503.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.034 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.850 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	5.34	ALOGPS
logP	4.81	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.77 m³·mol⁻¹	ChemAxon
Polarizability	37.79 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]+	181.806	31661259
DarkChem	[M-H]-	180.087	31661259
DeepCCS	[M+H]+	179.398	30932474
DeepCCS	[M-H]-	177.04	30932474
DeepCCS	[M-2H]-	210.737	30932474
DeepCCS	[M+Na]+	186.566	30932474
AllCCS	[M+H]+	181.4	32859911
AllCCS	[M+H-H2O]+	178.4	32859911
AllCCS	[M+NH4]+	184.2	32859911
AllCCS	[M+Na]+	185.0	32859911
AllCCS	[M-H]-	185.5	32859911
AllCCS	[M+Na-2H]-	184.8	32859911
AllCCS	[M+HCOO]-	184.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one	CC(C)=CCC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	3694.8	Standard polar	33892256
9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one	CC(C)=CCC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	2769.3	Standard non polar	33892256
9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one	CC(C)=CCC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2	2876.1	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 - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gi0-8495000000-d8ee061db6f867b9a913	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one LC-ESI-qTof , Positive-QTOF	splash10-0bt9-0920000000-c3d63cfbe652764f629a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one , positive-QTOF	splash10-0udj-0950000000-ece121dc18e5faf16301	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 10V, Positive-QTOF	splash10-000i-1439000000-79292069b1ad4ca46fb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 20V, Positive-QTOF	splash10-00kr-6963000000-dd8490d6427f6e280daf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 40V, Positive-QTOF	splash10-0uxr-9420000000-9a184572a7508d5d6221	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 10V, Negative-QTOF	splash10-000i-0169000000-29d8d042cce2fcfbef0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 20V, Negative-QTOF	splash10-0udi-0393000000-066716b403edfe52c1ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 40V, Negative-QTOF	splash10-0a4i-0910000000-eb946be92f122e3386f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 10V, Negative-QTOF	splash10-000i-0019000000-c10e3d6f3220c05e72aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 20V, Negative-QTOF	splash10-0f79-0595000000-402656fb058e83cff492	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 40V, Negative-QTOF	splash10-0udi-1590000000-752253c28c7f829d6167	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 10V, Positive-QTOF	splash10-0udi-0090000000-d3876cf6c21fad43493a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 20V, Positive-QTOF	splash10-0f89-9020000000-026297ce3398b8dde915	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 40V, Positive-QTOF	splash10-005c-9430000000-75f47fa1e96bea26e1f0	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

FDB018859

KNApSAcK ID

C00052778

Chemspider ID

4476408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317564

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1427601

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 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one (HMDB0039309)

MOL for HMDB0039309 (9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)

3D MOL for HMDB0039309 (9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)

3D SDF for HMDB0039309 (9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)

3D-SDF for HMDB0039309 (9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)

PDB for HMDB0039309 (9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)

3D PDB for HMDB0039309 (9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)

SMILES for HMDB0039309 (9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)

INCHI for HMDB0039309 (9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)

Structure for HMDB0039309 (9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)

3D Structure for HMDB0039309 (9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra