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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:32:49 UTC

Update Date

2022-03-07 02:56:48 UTC

HMDB ID

HMDB0040934

Secondary Accession Numbers

HMDB40934

Metabolite Identification

Common Name

Uralene

Description

Uralene belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position. Thus, uralene is considered to be a flavonoid. Uralene has been detected, but not quantified in, herbs and spices. This could make uralene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Uralene.

Structure

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


  Mrv0541 05061312152D          

 28 30  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -0.7145   -0.4125    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
    3.5724    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    0.7145   -1.2375    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
    1.4289   -1.6500    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
    2.1434   -1.2375    0.0000 C   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0040934
     RDKit          3D
Uralene
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.1416   -3.5987   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -2.6917    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -1.3772    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.4722    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -0.7655    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.8754    2.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -2.2026    3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -3.3397    4.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.3851    3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -1.6419    4.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.2707    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0338    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    1.2357    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    0.8250   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    1.2965   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.2234   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.8676   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    0.7421    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.1664   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    2.4842   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    2.8910   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    2.0187   -2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    2.4585   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    0.6782   -2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -0.1260   -2.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.2905   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -0.9919   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.8763   -1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -4.5366   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -3.8642    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -3.1795   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -2.5672    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -3.5802    4.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -2.4324    4.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    0.3660    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    1.9236    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.8503    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    0.1442   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    1.7710    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    3.1749   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    2.4968   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.7887   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    0.5386   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    0.0588   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    3.1576   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    3.9327   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    3.4151   -3.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1085   -1.0547   -2.3633 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27  3  1  0
 12  5  1  0
 26 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 25 48  1  0
M  END


  Mrv0541 05061312152D          

 28 30  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -0.7145   -0.4125    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
    3.5724    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    0.7145   -1.2375    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
    1.4289   -1.6500    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
    2.1434   -1.2375    0.0000 C   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040934

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2=C(C(O)=C(O)C=C2)C1=O)C1=CC(O)=C(O)C=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-10(2)4-5-11-8-14(23)15(24)9-12(11)20-21(27-3)19(26)17-16(28-20)7-6-13(22)18(17)25/h4,6-9,22-25H,5H2,1-3H3

> <INCHI_KEY>
QSIXTSXIETZHGN-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.3793

> <EXACT_MASS>
384.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.27514544991814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4,5-dihydroxy-2-(3-methylbut-2-en-1-yl)phenyl]-5,6-dihydroxy-3-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.997693852666667

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.808276529433066

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.205782126032435

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8685393209381695

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
105.85619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uralene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040934
     RDKit          3D
Uralene
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.1416   -3.5987   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -2.6917    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -1.3772    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.4722    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -0.7655    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.8754    2.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -2.2026    3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -3.3397    4.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.3851    3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -1.6419    4.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.2707    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0338    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    1.2357    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    0.8250   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    1.2965   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.2234   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.8676   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    0.7421    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.1664   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    2.4842   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    2.8910   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    2.0187   -2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    2.4585   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    0.6782   -2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -0.1260   -2.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.2905   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -0.9919   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.8763   -1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -4.5366   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -3.8642    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -3.1795   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -2.5672    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -3.5802    4.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -2.4324    4.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    0.3660    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    1.9236    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.8503    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    0.1442   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    1.7710    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    3.1749   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    2.4968   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.7887   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    0.5386   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    0.0588   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    3.1576   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    3.9327   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    3.4151   -3.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1085   -1.0547   -2.3633 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27  3  1  0
 12  5  1  0
 26 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 25 48  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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -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       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   27                                                            
CONECT    4    5   10                                                       
CONECT    5    4   11                                                       
CONECT    6    7   13                                                       
CONECT    7    6   16                                                       
CONECT    8   11   14                                                       
CONECT    9   12   15                                                       
CONECT   10    1    2    4                                                  
CONECT   11    5    8   12                                                  
CONECT   12    9   11   20                                                  
CONECT   13    6   18   22                                                  
CONECT   14    8   15   23                                                  
CONECT   15    9   14   24                                                  
CONECT   16    7   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   13   17   25                                                  
CONECT   19   17   21   26                                                  
CONECT   20   12   21   28                                                  
CONECT   21   19   20   27                                                  
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27    3   21                                                       
CONECT   28   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0040934
HETATM    1  C1  UNL     1      -1.142  -3.599  -0.162  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.890  -2.692   0.671  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.904  -1.377   0.222  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.975  -0.472   0.634  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.111  -0.765   1.573  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.096  -1.875   2.378  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.147  -2.203   3.257  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.063  -3.340   4.037  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.244  -1.385   3.326  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.331  -1.642   4.177  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.272  -0.271   2.527  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.223   0.034   1.664  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.372   1.236   0.828  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.776   0.825  -0.537  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.911   1.296  -1.060  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.752   2.223  -0.271  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.304   0.868  -2.445  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.095   0.742   0.124  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.979   1.166  -0.705  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.996   2.484  -1.170  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.962   2.891  -2.057  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.927   2.019  -2.503  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.892   2.458  -3.401  1.00  0.00           O  
HETATM   24  C19 UNL     1      -3.943   0.678  -2.056  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.928  -0.126  -2.542  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.959   0.290  -1.163  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.906  -0.992  -0.683  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.732  -1.876  -1.018  1.00  0.00           O  
HETATM   29  H1  UNL     1      -1.720  -4.537  -0.318  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.178  -3.864   0.272  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.971  -3.179  -1.173  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.723  -2.567   2.430  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.794  -3.580   4.659  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.368  -2.432   4.778  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.140   0.366   2.589  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.514   1.924   0.808  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.216   1.850   1.298  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.166   0.144  -1.101  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.159   1.771   0.654  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.206   3.175  -0.045  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.633   2.497  -0.894  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.728   1.789  -2.937  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.402   0.539  -2.960  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.060   0.059  -2.409  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.240   3.158  -0.817  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.938   3.933  -2.395  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.881   3.415  -3.720  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.109  -1.055  -2.363  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   18
CONECT    5    6    6   12
CONECT    6    7   32
CONECT    7    8    9    9
CONECT    8   33
CONECT    9   10   11
CONECT   10   34
CONECT   11   12   12   35
CONECT   12   13
CONECT   13   14   36   37
CONECT   14   15   15   38
CONECT   15   16   17
CONECT   16   39   40   41
CONECT   17   42   43   44
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   24
CONECT   23   47
CONECT   24   25   26   26
CONECT   25   48
CONECT   26   27
CONECT   27   28   28
END

HMDB0040934
     RDKit          3D
Uralene
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.1416   -3.5987   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -2.6917    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -1.3772    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.4722    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -0.7655    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.8754    2.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -2.2026    3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -3.3397    4.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.3851    3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -1.6419    4.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.2707    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0338    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    1.2357    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    0.8250   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    1.2965   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.2234   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.8676   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    0.7421    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.1664   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    2.4842   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    2.8910   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    2.0187   -2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    2.4585   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    0.6782   -2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -0.1260   -2.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.2905   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -0.9919   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.8763   -1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -4.5366   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -3.8642    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -3.1795   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -2.5672    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -3.5802    4.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -2.4324    4.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    0.3660    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    1.9236    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.8503    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    0.1442   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    1.7710    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    3.1749   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    2.4968   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.7887   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    0.5386   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    0.0588   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    3.1576   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    3.9327   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    3.4151   -3.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1085   -1.0547   -2.3633 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27  3  1  0
 12  5  1  0
 26 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4,5-Dihydroxy-2-(3-methyl-2-butenyl)phenyl]-5,6-dihydroxy-3-methoxy-4H-1-benzopyran-4-one	HMDB
4',5,5',6-Tetrahydroxy-3-methoxy-2'-prenylflavone	HMDB
5,6,3',4'-Tetrahydroxy-3-methoxy-6'-isoprenylflavone	HMDB, MeSH

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Weight

384.3793

Monoisotopic Molecular Weight

384.120902994

IUPAC Name

2-[4,5-dihydroxy-2-(3-methylbut-2-en-1-yl)phenyl]-5,6-dihydroxy-3-methoxy-4H-chromen-4-one

Traditional Name

uralene

CAS Registry Number

150853-99-9

SMILES

COC1=C(OC2=C(C(O)=C(O)C=C2)C1=O)C1=CC(O)=C(O)C=C1CC=C(C)C

InChI Identifier

InChI=1S/C21H20O7/c1-10(2)4-5-11-8-14(23)15(24)9-12(11)20-21(27-3)19(26)17-16(28-20)7-6-13(22)18(17)25/h4,6-9,22-25H,5H2,1-3H3

InChI Key

QSIXTSXIETZHGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

2'-prenylated flavones

Alternative Parents

Substituents

2'-prenylated flavone
3-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
Catechol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111615 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040934)

Cellular substructure

Membrane (HMDB: HMDB0040934)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040934)

Source

Exogenous

Food

Food (HMDB: HMDB0040934)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040934)

Not Available

Nutrient (HMDB: HMDB0040934)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	216 - 218 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.39 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.77	ALOGPS
logP	4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.86 m³·mol⁻¹	ChemAxon
Polarizability	39.28 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.691	31661259
DarkChem	[M-H]-	190.604	31661259
DeepCCS	[M+H]+	192.444	30932474
DeepCCS	[M-H]-	190.087	30932474
DeepCCS	[M-2H]-	223.859	30932474
DeepCCS	[M+Na]+	198.908	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.1	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.7	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Uralene	COC1=C(OC2=C(C(O)=C(O)C=C2)C1=O)C1=CC(O)=C(O)C=C1CC=C(C)C	5326.0	Standard polar	33892256
Uralene	COC1=C(OC2=C(C(O)=C(O)C=C2)C1=O)C1=CC(O)=C(O)C=C1CC=C(C)C	3479.3	Standard non polar	33892256
Uralene	COC1=C(OC2=C(C(O)=C(O)C=C2)C1=O)C1=CC(O)=C(O)C=C1CC=C(C)C	3456.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Uralene,1TMS,isomer #1	COC1=C(C2=CC(O)=C(O)C=C2CC=C(C)C)OC2=CC=C(O)C(O[Si](C)(C)C)=C2C1=O	3363.4	Semi standard non polar	33892256
Uralene,1TMS,isomer #2	COC1=C(C2=CC(O)=C(O)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C)C(O)=C2C1=O	3390.4	Semi standard non polar	33892256
Uralene,1TMS,isomer #3	COC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2CC=C(C)C)OC2=CC=C(O)C(O)=C2C1=O	3363.2	Semi standard non polar	33892256
Uralene,1TMS,isomer #4	COC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O)C(O)=C2C1=O	3399.9	Semi standard non polar	33892256
Uralene,2TMS,isomer #1	COC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2CC=C(C)C)OC2=CC=C(O)C(O[Si](C)(C)C)=C2C1=O	3263.4	Semi standard non polar	33892256
Uralene,2TMS,isomer #2	COC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O)C(O[Si](C)(C)C)=C2C1=O	3286.2	Semi standard non polar	33892256
Uralene,2TMS,isomer #3	COC1=C(C2=CC(O)=C(O)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C1=O	3289.0	Semi standard non polar	33892256
Uralene,2TMS,isomer #4	COC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C)C(O)=C2C1=O	3297.8	Semi standard non polar	33892256
Uralene,2TMS,isomer #5	COC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C)C(O)=C2C1=O	3322.5	Semi standard non polar	33892256
Uralene,2TMS,isomer #6	COC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O)C(O)=C2C1=O	3296.5	Semi standard non polar	33892256
Uralene,3TMS,isomer #1	COC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O)C(O[Si](C)(C)C)=C2C1=O	3240.6	Semi standard non polar	33892256
Uralene,3TMS,isomer #2	COC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C1=O	3254.8	Semi standard non polar	33892256
Uralene,3TMS,isomer #3	COC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C1=O	3268.6	Semi standard non polar	33892256
Uralene,3TMS,isomer #4	COC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C)C(O)=C2C1=O	3278.4	Semi standard non polar	33892256
Uralene,4TMS,isomer #1	COC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C1=O	3243.2	Semi standard non polar	33892256
Uralene,1TBDMS,isomer #1	COC1=C(C2=CC(O)=C(O)C=C2CC=C(C)C)OC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3619.6	Semi standard non polar	33892256
Uralene,1TBDMS,isomer #2	COC1=C(C2=CC(O)=C(O)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C1=O	3671.0	Semi standard non polar	33892256
Uralene,1TBDMS,isomer #3	COC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2CC=C(C)C)OC2=CC=C(O)C(O)=C2C1=O	3632.3	Semi standard non polar	33892256
Uralene,1TBDMS,isomer #4	COC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O)C(O)=C2C1=O	3673.6	Semi standard non polar	33892256
Uralene,2TBDMS,isomer #1	COC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2CC=C(C)C)OC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3748.1	Semi standard non polar	33892256
Uralene,2TBDMS,isomer #2	COC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3772.2	Semi standard non polar	33892256
Uralene,2TBDMS,isomer #3	COC1=C(C2=CC(O)=C(O)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3767.6	Semi standard non polar	33892256
Uralene,2TBDMS,isomer #4	COC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C1=O	3800.5	Semi standard non polar	33892256
Uralene,2TBDMS,isomer #5	COC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C1=O	3825.5	Semi standard non polar	33892256
Uralene,2TBDMS,isomer #6	COC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O)C(O)=C2C1=O	3799.6	Semi standard non polar	33892256
Uralene,3TBDMS,isomer #1	COC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3864.1	Semi standard non polar	33892256
Uralene,3TBDMS,isomer #2	COC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3879.2	Semi standard non polar	33892256
Uralene,3TBDMS,isomer #3	COC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3895.0	Semi standard non polar	33892256
Uralene,3TBDMS,isomer #4	COC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C1=O	3911.6	Semi standard non polar	33892256
Uralene,4TBDMS,isomer #1	COC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2CC=C(C)C)OC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4005.9	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 - Uralene GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1309000000-e6e57f04b09da749d9f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uralene GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-1100019000-663f963ff6642e4e751f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uralene 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 - Uralene 10V, Positive-QTOF	splash10-000i-0009000000-54a363ea4f9040de435f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 20V, Positive-QTOF	splash10-0a4i-4109000000-f9afb44153f25f0f92c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 40V, Positive-QTOF	splash10-0ab9-6903000000-e11eaf9f0d4bf54b5d8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 10V, Negative-QTOF	splash10-001i-0009000000-6f5e86940011b306c8b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 20V, Negative-QTOF	splash10-001i-0109000000-ef21d07a2148d550a0c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 40V, Negative-QTOF	splash10-0a4i-2902000000-02ceba989119befe57c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 10V, Positive-QTOF	splash10-000i-0009000000-77d0b62f69f9bbae8903	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 20V, Positive-QTOF	splash10-000i-0009000000-b5cdc31410af73dd46ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 40V, Positive-QTOF	splash10-0udr-1904000000-7ccbd9bff8b13bcb8225	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 10V, Negative-QTOF	splash10-001i-0009000000-14c49b5639821ac7aea5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 20V, Negative-QTOF	splash10-001i-0309000000-cc40537a638781be7ee1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uralene 40V, Negative-QTOF	splash10-0f9i-1902000000-5efd011135ee5ca58b21	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020775

KNApSAcK ID

C00005030

Chemspider ID

167059

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

192490

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887871

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 Uralene (HMDB0040934)

MOL for HMDB0040934 (Uralene)

3D MOL for HMDB0040934 (Uralene)

3D SDF for HMDB0040934 (Uralene)

3D-SDF for HMDB0040934 (Uralene)

PDB for HMDB0040934 (Uralene)

3D PDB for HMDB0040934 (Uralene)

SMILES for HMDB0040934 (Uralene)

INCHI for HMDB0040934 (Uralene)

Structure for HMDB0040934 (Uralene)

3D Structure for HMDB0040934 (Uralene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra