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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:24:38 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039057

Secondary Accession Numbers

HMDB39057

Metabolite Identification

Common Name

9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen

Description

9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group. 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen has been detected, but not quantified in, citrus. This could make 9-hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen.

Structure

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


  Mrv0541 05061310492D          

 27 29  0  0  0  0            999 V2000
   -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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -1.4289    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  2  0  0  0  0
 24  4  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0039057
     RDKit          3D
9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.7969    0.8509   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -0.4553   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.5365   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.6505   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.7065   -2.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.8159   -3.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -0.8361   -3.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.7299   -1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -0.6930   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -0.7700   -0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.8456   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424    0.0099   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    1.0906    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    1.6792    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    1.7780    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.0453    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -0.2478    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167   -0.4888    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -1.7837    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542    0.5620    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.5815    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.5586    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.4556    2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -0.3762    2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -0.2762    4.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536   -0.4029    1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -0.5038    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997    1.3527    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    1.4505   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435    0.7782   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.8846   -4.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.9160   -3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.0596   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.9240   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.2886   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.5298   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    1.4669    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    2.8121    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    2.0561    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    2.7390   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829    0.9432   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    1.6859    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749   -1.0370    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -2.1941    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -2.5621    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -1.7105    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521    0.9012    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018    1.4575    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238    0.1891    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -0.6550    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.4322    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27  3  1  0
  8  4  1  0
 27 21  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
M  END


  Mrv0541 05061310492D          

 27 29  0  0  0  0            999 V2000
   -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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -1.4289    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  2  0  0  0  0
 24  4  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039057

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+

> <INCHI_KEY>
OQHQALGVQDTJDN-XNTDXEJSSA-N

> <FORMULA>
C22H24O5

> <MOLECULAR_WEIGHT>
368.423

> <EXACT_MASS>
368.162373878

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.676478105220255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.648100849333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0782471427066302

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
106.23689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039057
     RDKit          3D
9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.7969    0.8509   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -0.4553   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.5365   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.6505   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.7065   -2.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.8159   -3.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -0.8361   -3.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.7299   -1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -0.6930   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -0.7700   -0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.8456   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424    0.0099   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    1.0906    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    1.6792    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    1.7780    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.0453    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -0.2478    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167   -0.4888    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -1.7837    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542    0.5620    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.5815    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.5586    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.4556    2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -0.3762    2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -0.2762    4.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536   -0.4029    1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -0.5038    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997    1.3527    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    1.4505   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435    0.7782   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.8846   -4.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.9160   -3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.0596   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.9240   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.2886   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.5298   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    1.4669    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    2.8121    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    2.0561    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    2.7390   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829    0.9432   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    1.6859    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749   -1.0370    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -2.1941    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -2.5621    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -1.7105    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521    0.9012    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018    1.4575    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238    0.1891    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -0.6550    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.4322    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27  3  1  0
  8  4  1  0
 27 21  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  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      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.132   2.016   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   24                                                            
CONECT    5    6    7                                                       
CONECT    6    5   14                                                       
CONECT    7    5   15                                                       
CONECT    8    9   16                                                       
CONECT    9    8   18                                                       
CONECT   10   12   15                                                       
CONECT   11   13   17                                                       
CONECT   12   10   25                                                       
CONECT   13   11   26                                                       
CONECT   14    1    2    6                                                  
CONECT   15    3    7   10                                                  
CONECT   16    8   19   21                                                  
CONECT   17   11   19   20                                                  
CONECT   18    9   23   27                                                  
CONECT   19   16   17   25                                                  
CONECT   20   17   22   26                                                  
CONECT   21   16   22   27                                                  
CONECT   22   20   21   24                                                  
CONECT   23   18                                                            
CONECT   24    4   22                                                       
CONECT   25   12   19                                                       
CONECT   26   13   20                                                       
CONECT   27   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0039057
HETATM    1  C1  UNL     1       6.797   0.851  -0.383  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.209  -0.455  -0.365  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.834  -0.536  -0.513  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.271  -0.650  -1.768  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.807  -0.707  -2.975  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.886  -0.816  -3.894  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.648  -0.836  -3.287  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.922  -0.730  -1.942  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.091  -0.693  -0.811  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.806  -0.770  -1.000  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.458  -0.846  -1.185  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.542   0.010  -0.700  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.576   1.091   0.022  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.275   1.679   0.505  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.849   1.778   0.465  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.101   1.045   0.094  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.293  -0.248   0.768  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.417  -0.489   1.488  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.632  -1.784   2.176  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.454   0.562   1.590  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.651  -0.581   0.454  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.906  -0.559   1.613  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.482  -0.456   2.861  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.858  -0.376   2.912  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.470  -0.276   4.030  1.00  0.00           O  
HETATM   26  O5  UNL     1       4.554  -0.403   1.808  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.015  -0.504   0.594  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.700   1.353   0.602  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.273   1.450  -1.182  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.844   0.778  -0.703  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.005  -0.885  -4.978  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.657  -0.916  -3.719  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.741  -1.060  -2.323  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.798  -1.924  -0.812  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.597  -0.289  -1.052  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.556   1.530  -0.165  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.140   1.467   1.568  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.457   2.812   0.485  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.798   2.056   1.523  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.850   2.739  -0.107  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.183   0.943  -1.034  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.013   1.686   0.321  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.575  -1.037   0.741  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.644  -2.194   1.937  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.915  -2.562   1.832  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.545  -1.710   3.281  1.00  0.00           H  
HETATM   47  H20 UNL     1      -6.852   0.901   0.620  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.002   1.457   2.083  1.00  0.00           H  
HETATM   49  H22 UNL     1      -7.324   0.189   2.179  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.845  -0.655   1.539  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.947  -0.432   3.795  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5    8
CONECT    5    6
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9
CONECT    9   10   21
CONECT   10   11
CONECT   11   12   33   34
CONECT   12   13   13   35
CONECT   13   14   15
CONECT   14   36   37   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   18   43
CONECT   18   19   20
CONECT   19   44   45   46
CONECT   20   47   48   49
CONECT   21   22   27   27
CONECT   22   23   23   50
CONECT   23   24   51
CONECT   24   25   25   26
CONECT   26   27
END

HMDB0039057
     RDKit          3D
9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.7969    0.8509   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -0.4553   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.5365   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.6505   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.7065   -2.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.8159   -3.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -0.8361   -3.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.7299   -1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -0.6930   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -0.7700   -0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.8456   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424    0.0099   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    1.0906    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    1.6792    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    1.7780    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.0453    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -0.2478    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167   -0.4888    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -1.7837    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542    0.5620    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.5815    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.5586    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.4556    2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -0.3762    2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -0.2762    4.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536   -0.4029    1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -0.5038    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997    1.3527    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    1.4505   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435    0.7782   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.8846   -4.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.9160   -3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.0596   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.9240   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.2886   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.5298   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    1.4669    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    2.8121    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    2.0561    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    2.7390   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829    0.9432   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    1.6859    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749   -1.0370    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -2.1941    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -2.5621    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -1.7105    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521    0.9012    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018    1.4575    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238    0.1891    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -0.6550    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.4322    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27  3  1  0
  8  4  1  0
 27 21  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Protorifamycin I	HMDB

Chemical Formula

C₂₂H₂₄O₅

Average Molecular Weight

368.423

Monoisotopic Molecular Weight

368.162373878

IUPAC Name

4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxy-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxyfuro[3,2-g]chromen-7-one

CAS Registry Number

69239-53-8

SMILES

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

InChI Identifier

InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+

InChI Key

OQHQALGVQDTJDN-XNTDXEJSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

8-methoxypsoralens

Alternative Parents

Substituents

8-methoxypsoralen
Terpene lactone
Aromatic monoterpenoid
Benzopyran
Monoterpenoid
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Furan
Heteroaromatic compound
Lactone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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: HMDB0039057)
Cell membrane (HMDB: HMDB0039057)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039057)

Source

Exogenous

Exogenous (HMDB: HMDB0039057)

Food

Food (HMDB: HMDB0039057)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0039057)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039057)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	74.5 - 75.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	4.94	ALOGPS
logP	4.65	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.24 m³·mol⁻¹	ChemAxon
Polarizability	40.68 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]+	185.985	31661259
DarkChem	[M-H]-	189.176	31661259
DeepCCS	[M+H]+	187.909	30932474
DeepCCS	[M-H]-	185.551	30932474
DeepCCS	[M-2H]-	219.645	30932474
DeepCCS	[M+Na]+	194.872	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.5	32859911
AllCCS	[M+NH4]+	191.8	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	191.6	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.	9.28 minutes	32390414
Predicted by Siyang on May 30, 2022	19.2061 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2820.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	522.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	244.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	258.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	146.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	693.5 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	756.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1612.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	582.3 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	1495.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	564.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	330.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	602.5 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen	COC1=C2OC(=O)C=CC2=C(OC\C=C(/C)CCC=C(C)C)C2=C1OC=C2	3853.7	Standard polar	33892256
9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen	COC1=C2OC(=O)C=CC2=C(OC\C=C(/C)CCC=C(C)C)C2=C1OC=C2	2898.2	Standard non polar	33892256
9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen	COC1=C2OC(=O)C=CC2=C(OC\C=C(/C)CCC=C(C)C)C2=C1OC=C2	3050.9	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-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ukl-6479000000-c570fee77df7a705ca90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 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 - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 10V, Positive-QTOF	splash10-014i-0319000000-0d729bc45ebd424287ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 20V, Positive-QTOF	splash10-067r-7956000000-9dd9639b04a764433fa6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 40V, Positive-QTOF	splash10-0gb9-9231000000-8852b3c18c530af8f13c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 10V, Negative-QTOF	splash10-014i-0029000000-acf1520a0d3e19084f97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 20V, Negative-QTOF	splash10-01q9-0294000000-0bd6f5a975b7d768015d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 40V, Negative-QTOF	splash10-01p9-1970000000-43a48095b683bcd8545d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 10V, Negative-QTOF	splash10-014i-0009000000-7b7777091d83071e8781	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 20V, Negative-QTOF	splash10-01c0-0395000000-9a20284d011cc2c8affd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 40V, Negative-QTOF	splash10-0j4r-3490000000-19917ec649e2db5844eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 10V, Positive-QTOF	splash10-001i-0090000000-f8867cbe344d3e6bacad	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 20V, Positive-QTOF	splash10-001i-6090000000-9c93ca565dbaaf7ecfc2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 40V, Positive-QTOF	splash10-001i-9170000000-9e4d88d23771b43a3309	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

FDB018555

KNApSAcK ID

Not Available

Chemspider ID

4944685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440422

PDB ID

Not Available

ChEBI ID

174907

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen (HMDB0039057)

MOL for HMDB0039057 (9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen)

3D MOL for HMDB0039057 (9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen)

3D SDF for HMDB0039057 (9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen)

3D-SDF for HMDB0039057 (9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen)

PDB for HMDB0039057 (9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen)

3D PDB for HMDB0039057 (9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen)

SMILES for HMDB0039057 (9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen)

INCHI for HMDB0039057 (9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen)

Structure for HMDB0039057 (9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen)

3D Structure for HMDB0039057 (9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra