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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:28:06 UTC

Update Date

2021-09-23 05:28:06 UTC

HMDB ID

HMDB0301987

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Xanthoangelol G

Description

Xanthoangelol g 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 g is considered to be a flavonoid lipid molecule. Xanthoangelol g is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol g can be found in angelica, which makes xanthoangelol g a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212282D          

 31 32  0  0  0  0            999 V2000
   -5.8929    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    5.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    5.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  0  0  0  0
 15 30  2  0  0  0  0
 22 31  1  0  0  0  0
M  END

HMDB0301987
     RDKit          3D
Xanthoangelol G
 61 62  0  0  0  0  0  0  0  0999 V2000
   -7.9765    1.1909   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3855    0.2724   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1334   -0.9467    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695    0.4445    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -0.6592   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    1.7055   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    1.8255   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.6987   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    0.4262   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -0.0482    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -1.2051    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.0521    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -1.2267    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -1.5426    2.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -1.7208    4.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -1.0767    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -0.7578    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -0.5765   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.2390   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -0.0678   -2.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -0.0960   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    0.2140   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931    0.3770   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3624    0.2233    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.3951    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951    0.7278   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403    0.9005   -0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172    0.8838   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7982    0.7146   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -0.7279   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.5745   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4543    2.0699   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164    1.0514   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9135   -0.6770    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4301   -1.6423    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5673   -1.5046   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044    0.5321    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -1.4001    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9416    2.5745   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    1.6517   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    1.8784    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    2.8091   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    0.9674   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -0.6248   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.7855   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.1833    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -2.1254    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -1.4891   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.8988    4.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -1.8713    4.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -2.6460    4.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -1.2143    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -0.6548    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.2283    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    0.3468   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6998   -0.0330    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    0.2705    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375    1.7931    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8449    1.1442   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153    0.8322   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -0.3624   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 18 30  2  0
 30 31  1  0
 30 12  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
M  END

  Mrv0541 02241212282D          

 31 32  0  0  0  0            999 V2000
   -5.8929    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    5.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    5.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  0  0  0  0
 15 30  2  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301987

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+

> <INCHI_KEY>
NYGYGFOLOACYGB-NKUGMWFWSA-N

> <FORMULA>
C26H30O5

> <MOLECULAR_WEIGHT>
422.5134

> <EXACT_MASS>
422.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.20753187940685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.9909272776666675

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.067526115769795

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.886846663859098

> <JCHEM_PKA_STRONGEST_BASIC>
-1.443158881824536

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
125.79039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthoangelol G

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301987
     RDKit          3D
Xanthoangelol G
 61 62  0  0  0  0  0  0  0  0999 V2000
   -7.9765    1.1909   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3855    0.2724   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1334   -0.9467    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695    0.4445    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -0.6592   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    1.7055   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    1.8255   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.6987   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    0.4262   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -0.0482    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -1.2051    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.0521    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -1.2267    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -1.5426    2.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -1.7208    4.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -1.0767    2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -0.7578    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -0.5765   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.2390   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -0.0678   -2.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -0.0960   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    0.2140   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931    0.3770   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3624    0.2233    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.3951    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951    0.7278   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403    0.9005   -0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172    0.8838   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7982    0.7146   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -0.7279   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.5745   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4543    2.0699   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164    1.0514   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9135   -0.6770    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4301   -1.6423    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5673   -1.5046   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044    0.5321    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -1.4001    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9416    2.5745   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    1.6517   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    1.8784    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    2.8091   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    0.9674   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -0.6248   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.7855   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.1833    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -2.1254    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -1.4891   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.8988    4.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -1.8713    4.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -2.6460    4.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -1.2143    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -0.6548    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.2283    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    0.3468   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6998   -0.0330    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    0.2705    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375    1.7931    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8449    1.1442   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153    0.8322   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -0.3624   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 18 30  2  0
 30 31  1  0
 30 12  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  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     -11.000   7.095   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.666   7.865   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.333   7.095   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.999   7.865   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.665   7.095   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.332   7.865   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.998   7.095   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.664   7.865   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.331   7.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.003   7.865   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.331   5.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.003   4.785   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.337   5.555   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.337   7.095   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.670   7.865   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.004   7.095   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.338   7.865   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.671   7.095   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.005   7.865   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.671   5.555   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.005   4.785   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.339   5.555   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.339   7.095   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.666   9.405   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.333   5.555   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.332   9.405   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.664   4.785   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.664   3.245   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.003   9.405   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.670   9.405   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.672   4.785   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   14   29                                                  
CONECT   11    9   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13   15                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   23                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   19   22                                                       
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    6                                                            
CONECT   27   11   28                                                       
CONECT   28   27                                                            
CONECT   29   10                                                            
CONECT   30   15                                                            
CONECT   31   22                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0301987
HETATM    1  C1  UNL     1      -7.977   1.191  -1.018  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.386   0.272  -0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.133  -0.947   0.201  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.970   0.445   0.104  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.243  -0.659  -0.352  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.367   1.706  -0.467  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.926   1.826  -0.046  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.096   0.699  -0.498  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.977   0.426  -1.944  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.473  -0.048   0.382  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.615  -1.205   0.038  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.210  -1.052   0.495  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.093  -1.227   1.816  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.941  -1.543   2.684  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.610  -1.721   4.056  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.408  -1.077   2.197  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.385  -0.758   1.258  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.100  -0.577  -0.085  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.152  -0.239  -1.035  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.917  -0.068  -2.234  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.539  -0.096  -0.558  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.489   0.214  -1.427  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.893   0.377  -1.048  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.362   0.223   0.223  1.00  0.00           C  
HETATM   25  C22 UNL     1       8.693   0.395   0.497  1.00  0.00           C  
HETATM   26  C23 UNL     1       9.595   0.728  -0.503  1.00  0.00           C  
HETATM   27  O4  UNL     1      10.940   0.900  -0.222  1.00  0.00           O  
HETATM   28  C24 UNL     1       9.117   0.884  -1.795  1.00  0.00           C  
HETATM   29  C25 UNL     1       7.798   0.715  -2.071  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.774  -0.728  -0.469  1.00  0.00           C  
HETATM   31  O5  UNL     1       0.386  -0.574  -1.748  1.00  0.00           O  
HETATM   32  H1  UNL     1      -7.454   2.070  -1.365  1.00  0.00           H  
HETATM   33  H2  UNL     1      -9.016   1.051  -1.285  1.00  0.00           H  
HETATM   34  H3  UNL     1      -8.914  -0.677   0.936  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.430  -1.642   0.701  1.00  0.00           H  
HETATM   36  H5  UNL     1      -8.567  -1.505  -0.658  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.904   0.532   1.216  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.390  -1.400   0.292  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.942   2.574  -0.093  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.485   1.652  -1.567  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.876   1.878   1.058  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.540   2.809  -0.407  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.734   0.967  -2.549  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.053  -0.625  -2.234  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.948   0.786  -2.241  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.584   0.183   1.435  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.993  -2.125   0.578  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.665  -1.489  -1.035  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.032  -0.899   4.446  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.505  -1.871   4.689  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.014  -2.646   4.132  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.656  -1.214   3.248  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.398  -0.655   1.626  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.836  -0.228   0.463  1.00  0.00           H  
HETATM   55  H24 UNL     1       5.174   0.347  -2.469  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.700  -0.033   1.021  1.00  0.00           H  
HETATM   57  H26 UNL     1       9.069   0.270   1.523  1.00  0.00           H  
HETATM   58  H27 UNL     1      11.338   1.793   0.041  1.00  0.00           H  
HETATM   59  H28 UNL     1       9.845   1.144  -2.556  1.00  0.00           H  
HETATM   60  H29 UNL     1       7.415   0.832  -3.066  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.808  -0.362  -2.595  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3    4
CONECT    3   34   35   36
CONECT    4    5    6   37
CONECT    5   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   10
CONECT    9   43   44   45
CONECT   10   11   46
CONECT   11   12   47   48
CONECT   12   13   13   30
CONECT   13   14   16
CONECT   14   15
CONECT   15   49   50   51
CONECT   16   17   17   52
CONECT   17   18   53
CONECT   18   19   30   30
CONECT   19   20   20   21
CONECT   21   22   22   54
CONECT   22   23   55
CONECT   23   24   24   29
CONECT   24   25   56
CONECT   25   26   26   57
CONECT   26   27   28
CONECT   27   58
CONECT   28   29   29   59
CONECT   29   60
CONECT   30   31
CONECT   31   61
END

HMDB0301987
     RDKit          3D
Xanthoangelol G
 61 62  0  0  0  0  0  0  0  0999 V2000
   -7.9765    1.1909   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3855    0.2724   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1334   -0.9467    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695    0.4445    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -0.6592   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    1.7055   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    1.8255   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.6987   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    0.4262   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -0.0482    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7982    0.7146   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -0.7279   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.5745   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4543    2.0699   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164    1.0514   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9135   -0.6770    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4301   -1.6423    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5673   -1.5046   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044    0.5321    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -1.4001    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6652   -1.4891   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
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 21 54  1  0
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 28 59  1  0
 29 60  1  0
 31 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₅

Average Molecular Weight

422.5134

Monoisotopic Molecular Weight

422.20932407

IUPAC Name

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

Traditional Name

xanthoangelol G

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(O)C(C)=C

InChI Identifier

InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+

InChI Key

NYGYGFOLOACYGB-NKUGMWFWSA-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
Fatty alcohol
Phenoxy compound
Benzoyl
Anisole
Methoxybenzene
Phenol ether
Styrene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120071 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301987)

Food

Herb and spice

Herb

Angelica (FooDB: FOOD00001)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	4.63	ALOGPS
logP	5.99	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	125.79 m³·mol⁻¹	ChemAxon
Polarizability	48.21 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]+	210.247	32859911
AllCCS	[M+H-H2O]+	207.606	32859911
AllCCS	[M+Na]+	213.382	32859911
AllCCS	[M+NH4]+	212.684	32859911
AllCCS	[M-H]-	203.498	32859911
AllCCS	[M+Na-2H]-	204.647	32859911
AllCCS	[M+HCOO]-	206.077	32859911
DeepCCS	[M+H]+	201.288	30932474
DeepCCS	[M-H]-	198.893	30932474
DeepCCS	[M-2H]-	231.964	30932474
DeepCCS	[M+Na]+	207.201	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 G 10V, Positive-QTOF	splash10-0ab9-0322900000-80c9775d1603aafbb9b7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Positive-QTOF	splash10-05fs-3942200000-7c904ab535f4d754212a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Positive-QTOF	splash10-00xs-6920000000-32f6929481d26b842eed	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Negative-QTOF	splash10-00di-0111900000-7992bd02d081ade641c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Negative-QTOF	splash10-0g4i-0424900000-964bbe6ee306be1df25c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Negative-QTOF	splash10-0ap0-4590100000-b45d9f15aa620ab326f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Positive-QTOF	splash10-0bt9-0069800000-13960e81d50f31a57ab4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Positive-QTOF	splash10-03dj-1549100000-f3ffce69451f7a59f9a3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Positive-QTOF	splash10-06g3-4910000000-53a26af773da128dc50b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Negative-QTOF	splash10-00di-0000900000-2898babd85cc03babde1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Negative-QTOF	splash10-06di-0565900000-6cb34109a85615a4b748	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Negative-QTOF	splash10-014i-3956200000-c3f88f4930980994c48a	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

FDB001714

KNApSAcK ID

Not Available

Chemspider ID

24845880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 G (HMDB0301987)

MOL for HMDB0301987 (Xanthoangelol G)

3D MOL for HMDB0301987 (Xanthoangelol G)

3D SDF for HMDB0301987 (Xanthoangelol G)

3D-SDF for HMDB0301987 (Xanthoangelol G)

PDB for HMDB0301987 (Xanthoangelol G)

3D PDB for HMDB0301987 (Xanthoangelol G)

SMILES for HMDB0301987 (Xanthoangelol G)

INCHI for HMDB0301987 (Xanthoangelol G)

Structure for HMDB0301987 (Xanthoangelol G)

3D Structure for HMDB0301987 (Xanthoangelol G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra