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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:27:34 UTC

Update Date

2021-09-23 05:27:35 UTC

HMDB ID

HMDB0301986

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Xanthoangelol F

Description

Xanthoangelol f is a member of the class of compounds known as 3-prenylated chalcones. 3-prenylated chalcones are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, xanthoangelol f is considered to be a flavonoid lipid molecule. Xanthoangelol f is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol f can be found in angelica, which makes xanthoangelol f a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221382D          

 30 31  0  0  0  0            999 V2000
   -3.1232    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1245   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END

HMDB0301986
     RDKit          3D
Xanthoangelol F
 60 61  0  0  0  0  0  0  0  0999 V2000
   -0.3828   -4.3462   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -3.3095    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -2.2800    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.3003    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -1.2775    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -0.2413    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8400    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    1.7459    2.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    1.1401    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    0.5678    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    1.1133   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095    2.2783    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094    2.7354    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275    2.0030   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2277    2.4548   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    0.8185   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    0.4047   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.2421    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.7252    2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -1.2735    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -1.2355    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -0.8216    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -1.5196    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -2.8392    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -1.0162   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    0.3318   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    0.8180   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300    1.9257   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396    2.2899   -2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644    2.8413   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -5.1156   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -3.8550   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -4.8278   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -3.1174   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -1.3659   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.1130    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3475   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    2.8644    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    3.6584    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3454    3.0648   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    0.2763   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -0.5205   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.5205    2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -2.1955    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -0.4787    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.1500    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -3.1263    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -3.6440    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -2.7013    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930   -1.7448   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -0.8800    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    1.0648    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    0.2245   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012    0.1945   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0698    2.8668   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6264    1.3640   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    2.9220   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999    2.3058    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0173    3.4203   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720    3.5793   -0.5679 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 20  3  1  0
 17 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
M  END


  Mrv0541 02241221382D          

 30 31  0  0  0  0            999 V2000
   -3.1232    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1245   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301986

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1C\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O4/c1-18(2)6-5-7-19(3)8-14-23-25(30-4)17-15-22(26(23)29)24(28)16-11-20-9-12-21(27)13-10-20/h6,8-13,15-17,27,29H,5,7,14H2,1-4H3/b16-11+,19-8+

> <INCHI_KEY>
XBFSDEKOTLYPJU-SXZUIPJJSA-N

> <FORMULA>
C26H30O4

> <MOLECULAR_WEIGHT>
406.514

> <EXACT_MASS>
406.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.9939497468011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-4-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
7.163804674333334

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.067526114914077

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.886846652664847

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8580376419529285

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
125.3474

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthoangelol F

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301986
     RDKit          3D
Xanthoangelol F
 60 61  0  0  0  0  0  0  0  0999 V2000
   -0.3828   -4.3462   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -3.3095    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -2.2800    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.3003    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -1.2775    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -0.2413    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8400    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    1.7459    2.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    1.1401    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    0.5678    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    1.1133   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095    2.2783    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094    2.7354    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275    2.0030   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2277    2.4548   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    0.8185   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    0.4047   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.2421    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.7252    2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -1.2735    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -1.2355    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -0.8216    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -1.5196    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -2.8392    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -1.0162   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    0.3318   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    0.8180   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300    1.9257   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396    2.2899   -2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644    2.8413   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -5.1156   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -3.8550   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -4.8278   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -3.1174   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -1.3659   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.1130    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3475   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    2.8644    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    3.6584    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3454    3.0648   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    0.2763   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -0.5205   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.5205    2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -2.1955    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -0.4787    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.1500    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -3.1263    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -3.6440    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -2.7013    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930   -1.7448   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -0.8800    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    1.0648    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    0.2245   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012    0.1945   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0698    2.8668   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6264    1.3640   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    2.9220   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999    2.3058    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0173    3.4203   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720    3.5793   -0.5679 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 20  3  1  0
 17 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.830   0.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.164  -0.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.164  -2.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.830  -2.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.496  -2.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.496  -0.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.163   0.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.829  -0.495   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.495   0.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.838  -0.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.172   0.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.838  -2.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.172  -2.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.506  -2.035   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.506  -0.495   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.163   1.815   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.839  -2.805   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.497  -2.805   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.497  -4.345   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.497   0.275   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.831  -0.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.165   0.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.498  -0.495   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.165   1.815   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.832   0.275   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.166  -0.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.499   0.275   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.833  -0.495   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.499   1.815   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.830   1.815   0.000  0.00  0.00           O+0
CONECT    1    2    6   30                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   15                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   11                                                       
CONECT   16    7                                                            
CONECT   17   14                                                            
CONECT   18    3   19                                                       
CONECT   19   18                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    1                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0301986
HETATM    1  C1  UNL     1      -0.383  -4.346  -0.564  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.804  -3.310   0.295  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.087  -2.280   0.569  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.336  -2.300   0.004  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.239  -1.278   0.269  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.908  -0.241   1.087  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.809   0.840   1.389  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.299   1.746   2.200  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.141   1.140   0.995  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.015   0.568   0.240  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.368   1.113  -0.005  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.810   2.278   0.549  1.00  0.00           C  
HETATM   13  C11 UNL     1       8.109   2.735   0.271  1.00  0.00           C  
HETATM   14  C12 UNL     1       8.928   2.003  -0.558  1.00  0.00           C  
HETATM   15  O3  UNL     1      10.228   2.455  -0.839  1.00  0.00           O  
HETATM   16  C13 UNL     1       8.493   0.818  -1.128  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.239   0.405  -0.843  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.611  -0.242   1.659  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.196   0.725   2.471  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.307  -1.274   1.396  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.655  -1.235   2.012  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.724  -0.822   1.088  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.812  -1.520   0.808  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.982  -2.839   1.479  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.853  -1.016  -0.148  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.502   0.332  -0.707  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.534   0.818  -1.660  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.230   1.926  -1.509  1.00  0.00           C  
HETATM   29  C25 UNL     1      -7.240   2.290  -2.556  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.064   2.841  -0.345  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.142  -5.116  -0.714  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.131  -3.855  -1.546  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.516  -4.828  -0.122  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.653  -3.117  -0.667  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.214  -1.366  -0.220  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.571   2.113   1.432  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.810  -0.347  -0.259  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.192   2.864   1.195  1.00  0.00           H  
HETATM   39  H9  UNL     1       8.440   3.658   0.718  1.00  0.00           H  
HETATM   40  H10 UNL     1      10.345   3.065  -1.649  1.00  0.00           H  
HETATM   41  H11 UNL     1       9.183   0.276  -1.779  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.869  -0.520  -1.275  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.360   1.521   2.914  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.874  -2.195   2.526  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.674  -0.479   2.854  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.633   0.150   0.571  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.071  -3.126   1.355  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.401  -3.644   1.020  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.826  -2.701   2.567  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.093  -1.745  -0.929  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.787  -0.880   0.454  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.374   1.065   0.129  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.553   0.224  -1.268  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.701   0.194  -2.530  1.00  0.00           H  
HETATM   55  H25 UNL     1      -8.070   2.867  -2.100  1.00  0.00           H  
HETATM   56  H26 UNL     1      -7.626   1.364  -2.983  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.734   2.922  -3.314  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.900   2.306   0.613  1.00  0.00           H  
HETATM   59  H29 UNL     1      -7.017   3.420  -0.246  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.272   3.579  -0.568  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   18
CONECT    7    8    8    9
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   12   17
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   16
CONECT   15   40
CONECT   16   17   17   41
CONECT   17   42
CONECT   18   19   20   20
CONECT   19   43
CONECT   20   21
CONECT   21   22   44   45
CONECT   22   23   23   46
CONECT   23   24   25
CONECT   24   47   48   49
CONECT   25   26   50   51
CONECT   26   27   52   53
CONECT   27   28   28   54
CONECT   28   29   30
CONECT   29   55   56   57
CONECT   30   58   59   60
END

HMDB0301986
     RDKit          3D
Xanthoangelol F
 60 61  0  0  0  0  0  0  0  0999 V2000
   -0.3828   -4.3462   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -3.3095    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -2.2800    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.3003    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -1.2775    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -0.2413    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8400    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    1.7459    2.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    1.1401    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    0.5678    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    1.1133   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095    2.2783    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094    2.7354    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275    2.0030   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2277    2.4548   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    0.8185   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    0.4047   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.2421    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₄

Average Molecular Weight

406.514

Monoisotopic Molecular Weight

406.214409448

IUPAC Name

(2E)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-4-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

xanthoangelol F

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1C\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C26H30O4/c1-18(2)6-5-7-19(3)8-14-23-25(30-4)17-15-22(26(23)29)24(28)16-11-20-9-12-21(27)13-10-20/h6,8-13,15-17,27,29H,5,7,14H2,1-4H3/b16-11+,19-8+

InChI Key

XBFSDEKOTLYPJU-SXZUIPJJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Methoxyphenol
Monocyclic monoterpenoid
Monoterpenoid
Aromatic monoterpenoid
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Aryl ketone
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120070 )

Ontology

Not Available

Angelica (FooDB: FOOD00001)

Process

Not Available

Role

Not Available

Physical Properties

State

Gas

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	5.39	ALOGPS
logP	7.16	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	125.35 m³·mol⁻¹	ChemAxon
Polarizability	46.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	206.868	32859911
AllCCS	[M+H-H2O]+	204.104	32859911
AllCCS	[M+Na]+	210.154	32859911
AllCCS	[M+NH4]+	209.422	32859911
AllCCS	[M-H]-	195.998	32859911
AllCCS	[M+Na-2H]-	196.557	32859911
AllCCS	[M+HCOO]-	197.345	32859911
DeepCCS	[M+H]+	200.73	30932474
DeepCCS	[M-H]-	198.334	30932474
DeepCCS	[M-2H]-	231.784	30932474
DeepCCS	[M+Na]+	206.643	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 10V, Positive-QTOF	splash10-0a4i-0546900000-0b1f1c508125f45a7ea4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 20V, Positive-QTOF	splash10-05tk-2952100000-05915e054957fb166e89	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 40V, Positive-QTOF	splash10-0gba-6921000000-56f1b02327c75897f000	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 10V, Negative-QTOF	splash10-0a4i-0111900000-6b33467a6c4546601ef7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 20V, Negative-QTOF	splash10-0a4i-0875900000-91185a4669ed385a7f92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 40V, Negative-QTOF	splash10-05mx-2492000000-f5c1df2a86468d62d4e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 10V, Positive-QTOF	splash10-0a4i-0062900000-17de9445c41e9f8a45f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 20V, Positive-QTOF	splash10-000t-3952000000-f5f7b1b16041db5d8cfd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 40V, Positive-QTOF	splash10-00kf-7901000000-78fde94b32dd86053a1d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 10V, Negative-QTOF	splash10-0a4i-0000900000-c72207afc4acaa1a5d20	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 20V, Negative-QTOF	splash10-0aor-0594600000-ce779783da0f594d7e44	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol F 40V, Negative-QTOF	splash10-0ldi-1796200000-6810747a5d1a30471f3e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001713

KNApSAcK ID

C00014460

Chemspider ID

4980076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6479088

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

Not Available

Showing metabocard for Xanthoangelol F (HMDB0301986)

MOL for HMDB0301986 (Xanthoangelol F)

3D MOL for HMDB0301986 (Xanthoangelol F)

3D SDF for HMDB0301986 (Xanthoangelol F)

3D-SDF for HMDB0301986 (Xanthoangelol F)

PDB for HMDB0301986 (Xanthoangelol F)

3D PDB for HMDB0301986 (Xanthoangelol F)

SMILES for HMDB0301986 (Xanthoangelol F)

INCHI for HMDB0301986 (Xanthoangelol F)

Structure for HMDB0301986 (Xanthoangelol F)

3D Structure for HMDB0301986 (Xanthoangelol F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra