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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:51 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030597

Secondary Accession Numbers

HMDB30597

Metabolite Identification

Common Name

Umbelliprenin

Description

Umbelliprenin belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Umbelliprenin.

Structure

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


  Mrv0541 05061305222D          

 27 28  0  0  0  0            999 V2000
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    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
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
    0.0000    0.8250    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    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  2  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 14  1  0  0  0  0
 25 24  2  0  0  0  0
 26 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
M  END

HMDB0030597
     RDKit          3D
Umbelliprenin
 57 58  0  0  0  0  0  0  0  0999 V2000
    6.4771    0.7623    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -0.2016    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -1.4921    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    0.0587   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.3519   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.1542   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    0.3891    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.9321    1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.7583    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.4359   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -1.6085   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -0.2934   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    0.7632   -2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.0481   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    1.2591   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    1.1945   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    0.6159   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    0.0031    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -0.5705    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642   -0.5625    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5929   -1.1420    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8703   -1.0989    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337   -0.4634    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2235   -0.4334   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0330    0.0675   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7958    0.0550   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    0.6272   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    0.4391    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.7603    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    0.9266    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -1.8047   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -1.3054    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   -2.2675    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -0.6659   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398    1.9924   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.9080    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    0.7754   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    2.2162   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.2025    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.1415    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    1.9053    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -1.2424    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -1.0077   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -2.4970   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -2.2572   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -2.1404   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.4365   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    1.0479   -3.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.6470   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.8413   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    1.9849   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.7124    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -0.0649    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -1.0673    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4145   -1.6267    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7248   -1.5462    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289    1.1135   -1.7513 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  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 26 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 27 57  1  0
M  END


  Mrv0541 05061305222D          

 27 28  0  0  0  0            999 V2000
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    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
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
    0.0000    0.8250    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    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  2  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 14  1  0  0  0  0
 25 24  2  0  0  0  0
 26 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030597

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9-,20-15+

> <INCHI_KEY>
GNMUGVNEWCZUAA-SGRLLCBQSA-N

> <FORMULA>
C24H30O3

> <MOLECULAR_WEIGHT>
366.4932

> <EXACT_MASS>
366.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43024880783548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
6.3063629893333335

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.865488983138084

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
114.73519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030597
     RDKit          3D
Umbelliprenin
 57 58  0  0  0  0  0  0  0  0999 V2000
    6.4771    0.7623    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -0.2016    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -1.4921    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    0.0587   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.3519   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.1542   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    0.3891    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.9321    1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.7583    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.4359   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -1.6085   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -0.2934   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    0.7632   -2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.0481   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    1.2591   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    1.1945   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    0.6159   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    0.0031    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -0.5705    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642   -0.5625    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5929   -1.1420    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8703   -1.0989    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337   -0.4634    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2235   -0.4334   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0330    0.0675   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7958    0.0550   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    0.6272   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    0.4391    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.7603    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    0.9266    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -1.8047   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -1.3054    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   -2.2675    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -0.6659   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398    1.9924   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.9080    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    0.7754   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    2.2162   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.2025    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.1415    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    1.9053    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -1.2424    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -1.0077   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -2.4970   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -2.2572   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -2.1404   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.4365   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    1.0479   -3.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.6470   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.8413   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    1.9849   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.7124    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -0.0649    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -1.0673    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4145   -1.6267    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7248   -1.5462    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289    1.1135   -1.7513 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  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 26 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 27 57  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     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    5   18                                                       
CONECT    8    5   19                                                       
CONECT    9    6   19                                                       
CONECT   10    6   20                                                       
CONECT   11   13   21                                                       
CONECT   12   14   21                                                       
CONECT   13   11   22                                                       
CONECT   14   12   24                                                       
CONECT   15   16   20                                                       
CONECT   16   15   26                                                       
CONECT   17   22   23                                                       
CONECT   18    1    2    7                                                  
CONECT   19    3    8    9                                                  
CONECT   20    4   10   15                                                  
CONECT   21   11   12   23                                                  
CONECT   22   13   17   26                                                  
CONECT   23   17   21   27                                                  
CONECT   24   14   25   27                                                  
CONECT   25   24                                                            
CONECT   26   16   22                                                       
CONECT   27   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0030597
HETATM    1  C1  UNL     1       6.477   0.762   1.538  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.287  -0.202   0.442  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.015  -1.492   0.472  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.485   0.059  -0.562  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.753   1.352  -0.593  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.250   1.154  -0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.647   0.389   0.367  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.730   0.932   1.752  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.017  -0.758   0.183  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.823  -1.436  -1.097  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.345  -1.609  -1.439  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.338  -0.293  -1.528  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.058   0.763  -2.489  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.366  -0.048  -0.696  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.079   1.259  -0.752  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.429   1.194  -1.043  1.00  0.00           O  
HETATM   17  C16 UNL     1      -4.450   0.616  -0.333  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.208   0.003   0.871  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.273  -0.571   1.550  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.564  -0.563   1.089  1.00  0.00           C  
HETATM   21  C20 UNL     1      -7.593  -1.142   1.793  1.00  0.00           C  
HETATM   22  C21 UNL     1      -8.870  -1.099   1.273  1.00  0.00           C  
HETATM   23  C22 UNL     1      -9.034  -0.463   0.057  1.00  0.00           C  
HETATM   24  O2  UNL     1     -10.223  -0.433  -0.408  1.00  0.00           O  
HETATM   25  O3  UNL     1      -8.033   0.068  -0.567  1.00  0.00           O  
HETATM   26  C23 UNL     1      -6.796   0.055  -0.118  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.755   0.627  -0.803  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.272   0.439   2.254  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.828   1.760   1.175  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.562   0.927   2.100  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.206  -1.805  -0.592  1.00  0.00           H  
HETATM   32  H5  UNL     1       8.006  -1.305   0.951  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.511  -2.267   1.055  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.344  -0.666  -1.387  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.140   1.992  -1.420  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.993   1.908   0.334  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.085   0.775  -1.734  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.838   2.216  -0.753  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.273   0.202   2.411  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.705   1.142   2.146  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.262   1.905   1.780  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.604  -1.242   1.085  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.300  -1.008  -1.972  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.222  -2.497  -1.037  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.146  -2.257  -0.687  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.237  -2.140  -2.409  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.873   0.436  -3.149  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.848   1.048  -3.083  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.437   1.647  -1.916  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.617  -0.841  -0.021  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.526   1.985  -1.402  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.995   1.712   0.272  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.264  -0.065   1.354  1.00  0.00           H  
HETATM   54  H27 UNL     1      -5.108  -1.067   2.514  1.00  0.00           H  
HETATM   55  H28 UNL     1      -7.414  -1.627   2.739  1.00  0.00           H  
HETATM   56  H29 UNL     1      -9.725  -1.546   1.795  1.00  0.00           H  
HETATM   57  H30 UNL     1      -5.929   1.114  -1.751  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    4
CONECT    3   31   32   33
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8    9    9
CONECT    8   39   40   41
CONECT    9   10   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   14   14
CONECT   13   47   48   49
CONECT   14   15   50
CONECT   15   16   51   52
CONECT   16   17
CONECT   17   18   18   27
CONECT   18   19   53
CONECT   19   20   20   54
CONECT   20   21   26
CONECT   21   22   22   55
CONECT   22   23   56
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   27
CONECT   27   57
END

HMDB0030597
     RDKit          3D
Umbelliprenin
 57 58  0  0  0  0  0  0  0  0999 V2000
    6.4771    0.7623    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -0.2016    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -1.4921    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    0.0587   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.3519   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.1542   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    0.3891    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.9321    1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.7583    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.4359   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -1.6085   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -0.2934   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    0.7632   -2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.0481   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    1.2591   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    1.1945   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    0.6159   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    0.0031    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -0.5705    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642   -0.5625    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5929   -1.1420    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8703   -1.0989    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337   -0.4634    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2235   -0.4334   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0330    0.0675   -0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7958    0.0550   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    0.6272   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    0.4391    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.7603    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    0.9266    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -1.8047   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -1.3054    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   -2.2675    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -0.6659   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398    1.9924   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.9080    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    0.7754   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    2.2162   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.2025    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.1415    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    1.9053    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -1.2424    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -1.0077   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -2.4970   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -2.2572   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -2.1404   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.4365   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    1.0479   -3.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.6470   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.8413   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    1.9849   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.7124    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -0.0649    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -1.0673    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4145   -1.6267    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7248   -1.5462    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289    1.1135   -1.7513 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  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 26 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Umbelliferone farnesyl ether	HMDB

Chemical Formula

C₂₄H₃₀O₃

Average Molecular Weight

366.4932

Monoisotopic Molecular Weight

366.219494826

IUPAC Name

7-{[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}-2H-chromen-2-one

Traditional Name

7-{[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}chromen-2-one

CAS Registry Number

23838-17-7

SMILES

CC(C)=CCC\C(C)=C/CC\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9-,20-15+

InChI Key

GNMUGVNEWCZUAA-SGRLLCBQSA-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
Farsesane sesquiterpenoid
Sesquiterpenoid
Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen 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

Cytoplasm (HMDB: HMDB0030597)
Cell membrane (HMDB: HMDB0030597)

Cellular substructure

Extracellular (HMDB: HMDB0030597)
Membrane (HMDB: HMDB0030597)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030597)

Source

Endogenous

Endogenous (HMDB: HMDB0030597)

Plant

Plant (HMDB: HMDB0030597)

Animal

Animal (HMDB: HMDB0030597)

Exogenous

Food

Food (HMDB: HMDB0030597)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)
Dill (FooDB: FOOD00013)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Citrus

Lemon (FooDB: FOOD00054)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030597)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030597)

Cellular process

Cell signaling (HMDB: HMDB0030597)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030597)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030597)

Nutrient

Nutrient (HMDB: HMDB0030597)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030597)

Emulsifier (HMDB: HMDB0030597)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	61 - 63 °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	0.00096 g/L	ALOGPS
logP	7.18	ALOGPS
logP	6.31	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	114.74 m³·mol⁻¹	ChemAxon
Polarizability	43.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.612	31661259
DarkChem	[M-H]-	188.554	31661259
DeepCCS	[M+H]+	198.136	30932474
DeepCCS	[M-H]-	195.702	30932474
DeepCCS	[M-2H]-	230.009	30932474
DeepCCS	[M+Na]+	206.265	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.3	32859911
AllCCS	[M+NH4]+	198.5	32859911
AllCCS	[M+Na]+	199.2	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	194.2	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Umbelliprenin	CC(C)=CCC\C(C)=C/CC\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1	3844.2	Standard polar	33892256
Umbelliprenin	CC(C)=CCC\C(C)=C/CC\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1	2970.8	Standard non polar	33892256
Umbelliprenin	CC(C)=CCC\C(C)=C/CC\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1	3118.6	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 - Umbelliprenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbi-5794000000-bc0b6dccdca658673746	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umbelliprenin 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 - Umbelliprenin 10V, Positive-QTOF	splash10-014i-0529000000-f5905d355686778c017e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 20V, Positive-QTOF	splash10-0cdi-2953000000-e35bcd49e0527105c61f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 40V, Positive-QTOF	splash10-0n90-7901000000-04a3af8a46874458db45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 10V, Negative-QTOF	splash10-014i-0309000000-873e26194d07c4454307	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 20V, Negative-QTOF	splash10-03xr-0903000000-4fea4ca956c4962d292c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 40V, Negative-QTOF	splash10-014i-1900000000-fef678a23b902ef78c98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 10V, Negative-QTOF	splash10-03di-0902000000-7838adba25de95749fa7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 20V, Negative-QTOF	splash10-03di-0901000000-09b3f235b42a2e67f2a6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 40V, Negative-QTOF	splash10-0159-0900000000-01dcfc98c596b1cc74d7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 10V, Positive-QTOF	splash10-03xr-1729000000-711bcac4a705513fe8a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 20V, Positive-QTOF	splash10-03di-3901000000-3739853754c2cf79390a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliprenin 40V, Positive-QTOF	splash10-03dl-5900000000-dfb15b92e786e1dd311f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB002491

KNApSAcK ID

C00034737

Chemspider ID

1400851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1781412

PDB ID

Not Available

ChEBI ID

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Umbelliprenin (HMDB0030597)

MOL for HMDB0030597 (Umbelliprenin)

3D MOL for HMDB0030597 (Umbelliprenin)

3D SDF for HMDB0030597 (Umbelliprenin)

3D-SDF for HMDB0030597 (Umbelliprenin)

PDB for HMDB0030597 (Umbelliprenin)

3D PDB for HMDB0030597 (Umbelliprenin)

SMILES for HMDB0030597 (Umbelliprenin)

INCHI for HMDB0030597 (Umbelliprenin)

Structure for HMDB0030597 (Umbelliprenin)

3D Structure for HMDB0030597 (Umbelliprenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra