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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:34:04 UTC

Update Date

2021-09-23 03:34:22 UTC

HMDB ID

HMDB0301910

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Xanthoangelol B

Description

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

Structure

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


  Mrv0541 02241220542D          

 30 31  0  0  0  0            999 V2000
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 11 28  1  0  0  0  0
  7 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END

HMDB0301910
     RDKit          3D
Xanthoangelol B
 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.9323    0.3433   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -0.8896   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890   -1.9454   -1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844   -1.3725    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4724   -1.7335    0.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -0.5429    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -0.0677    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    0.8442    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    2.2877    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    0.4536    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.2585   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    1.3366   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    2.1388    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    2.9305    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    2.1585    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    1.3947    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.5580   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.2290   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.9799   -2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -0.2010   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -0.9359   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -0.9970   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -0.2616   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988   -0.3504   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3825   -1.1660   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654   -1.2196   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810   -1.9045   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141   -1.8081   -2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    0.5487   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -0.2261   -1.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    0.6179   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694    1.1552   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430   -2.9221   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -1.9651   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -1.5851   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -2.3389    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9362   -0.8600    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    0.2563    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659   -1.1863    2.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -1.0132    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.3230    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    2.5673   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    2.9766    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    2.4128    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.5857    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    0.8213   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.2961   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    3.5012    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    2.7984    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.4214    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.4088   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -1.5561   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    0.3949    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480    0.2485    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3381   -1.8197   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -2.5556   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.3911   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -0.8430   -2.3932 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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 17 29  2  0
 29 30  1  0
 29 12  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 30 58  1  0
M  END


  Mrv0541 02241220542D          

 30 31  0  0  0  0            999 V2000
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 11 28  1  0  0  0  0
  7 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301910

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(O)CC\C(C)=C\CC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+

> <INCHI_KEY>
NCHZAFAGBAEJJJ-BAYITLGHSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.12251734448323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.845033221666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.67974957038488

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.572952633817872

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4433255481026226

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
121.3081

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthoangelol B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301910
     RDKit          3D
Xanthoangelol B
 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.9323    0.3433   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -0.8896   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890   -1.9454   -1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844   -1.3725    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4724   -1.7335    0.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -0.5429    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -0.0677    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    0.8442    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    2.2877    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    0.4536    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.2585   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    1.3366   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    2.1388    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    2.9305    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    2.1585    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    1.3947    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.5580   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.2290   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.9799   -2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -0.2010   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -0.9359   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -0.9970   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -0.2616   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988   -0.3504   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3825   -1.1660   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654   -1.2196   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810   -1.9045   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141   -1.8081   -2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    0.5487   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -0.2261   -1.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    0.6179   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694    1.1552   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430   -2.9221   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -1.9651   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -1.5851   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -2.3389    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9362   -0.8600    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    0.2563    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659   -1.1863    2.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -1.0132    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.3230    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    2.5673   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    2.9766    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    2.4128    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.5857    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    0.8213   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.2961   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    3.5012    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    2.7984    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.4214    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.4088   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -1.5561   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    0.3949    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480    0.2485    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3381   -1.8197   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -2.5556   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.3911   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -0.8430   -2.3932 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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 17 29  2  0
 29 30  1  0
 29 12  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 30 58  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      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28   11                                                            
CONECT   29    7                                                            
CONECT   30    4                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0301910
HETATM    1  C1  UNL     1      -5.932   0.343  -1.244  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.925  -0.890  -0.794  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.789  -1.945  -1.882  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.084  -1.373   0.550  1.00  0.00           C  
HETATM    5  O1  UNL     1      -7.472  -1.733   0.671  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.795  -0.543   1.733  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.431  -0.068   1.977  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.733   0.844   1.108  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.134   2.288   0.917  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.634   0.454   0.469  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.815   1.259  -0.442  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.371   1.337  -0.044  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.036   2.139   0.976  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.861   2.931   1.701  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.376   2.159   1.291  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.292   1.395   0.603  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.907   0.558  -0.453  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.918  -0.229  -1.147  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.586  -0.980  -2.092  1.00  0.00           O  
HETATM   20  C17 UNL     1       4.324  -0.201  -0.807  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.188  -0.936  -1.472  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.612  -0.997  -1.232  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.213  -0.262  -0.245  1.00  0.00           C  
HETATM   24  C21 UNL     1       8.599  -0.350  -0.045  1.00  0.00           C  
HETATM   25  C22 UNL     1       9.382  -1.166  -0.823  1.00  0.00           C  
HETATM   26  O4  UNL     1      10.765  -1.220  -0.583  1.00  0.00           O  
HETATM   27  C23 UNL     1       8.781  -1.904  -1.815  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.414  -1.808  -2.001  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.565   0.549  -0.756  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.079  -0.226  -1.763  1.00  0.00           O  
HETATM   31  H1  UNL     1      -5.846   0.618  -2.297  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.069   1.155  -0.557  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.543  -2.922  -1.465  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.806  -1.965  -2.366  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.089  -1.585  -2.655  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.495  -2.339   0.661  1.00  0.00           H  
HETATM   37  H7  UNL     1      -7.936  -0.860   0.760  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.579   0.256   1.782  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.066  -1.186   2.634  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.790  -1.013   2.078  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.399   0.323   3.054  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.175   2.567  -0.155  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.566   2.977   1.550  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.205   2.413   1.269  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.272  -0.586   0.621  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.837   0.821  -1.461  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.208   2.296  -0.580  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.525   3.501   2.437  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.702   2.798   2.105  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.347   1.421   0.863  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.710   0.409  -0.015  1.00  0.00           H  
HETATM   52  H22 UNL     1       4.782  -1.556  -2.281  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.636   0.395   0.393  1.00  0.00           H  
HETATM   54  H24 UNL     1       9.048   0.248   0.750  1.00  0.00           H  
HETATM   55  H25 UNL     1      11.338  -1.820  -1.156  1.00  0.00           H  
HETATM   56  H26 UNL     1       9.371  -2.556  -2.444  1.00  0.00           H  
HETATM   57  H27 UNL     1       6.934  -2.391  -2.785  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.475  -0.843  -2.393  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3    4
CONECT    3   33   34   35
CONECT    4    5    6   36
CONECT    5   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   10   10
CONECT    9   42   43   44
CONECT   10   11   45
CONECT   11   12   46   47
CONECT   12   13   13   29
CONECT   13   14   15
CONECT   14   48
CONECT   15   16   16   49
CONECT   16   17   50
CONECT   17   18   29   29
CONECT   18   19   19   20
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   23   28
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   26   27
CONECT   26   55
CONECT   27   28   28   56
CONECT   28   57
CONECT   29   30
CONECT   30   58
END

HMDB0301910
     RDKit          3D
Xanthoangelol B
 58 59  0  0  0  0  0  0  0  0999 V2000
   -5.9323    0.3433   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -0.8896   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890   -1.9454   -1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844   -1.3725    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4724   -1.7335    0.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -0.5429    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -0.0677    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    0.8442    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    2.2877    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    0.4536    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.2585   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    1.3366   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    2.1388    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    2.9305    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    2.1585    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    1.3947    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.5580   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.2290   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.9799   -2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -0.2010   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -0.9359   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -0.9970   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -0.2616   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988   -0.3504   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3825   -1.1660   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654   -1.2196   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810   -1.9045   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141   -1.8081   -2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    0.5487   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -0.2261   -1.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    0.6179   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694    1.1552   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430   -2.9221   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8061   -1.9651   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -1.5851   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -2.3389    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9362   -0.8600    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    0.2563    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659   -1.1863    2.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -1.0132    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.3230    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    2.5673   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    2.9766    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    2.4128    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.5857    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    0.8213   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.2961   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    3.5012    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    2.7984    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.4214    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.4088   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -1.5561   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    0.3949    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480    0.2485    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3381   -1.8197   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -2.5556   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.3911   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -0.8430   -2.3932 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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 17 29  2  0
 29 30  1  0
 29 12  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₅

Average Molecular Weight

408.4868

Monoisotopic Molecular Weight

408.193674006

IUPAC Name

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

Traditional Name

xanthoangelol B

CAS Registry Number

Not Available

SMILES

CC(=C)C(O)CC\C(C)=C\CC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+

InChI Key

NCHZAFAGBAEJJJ-BAYITLGHSA-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
Fatty alcohol
Benzoyl
Resorcinol
Styrene
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Secondary alcohol
Ketone
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120054 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301910)

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	4.3	ALOGPS
logP	5.85	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	121.31 m³·mol⁻¹	ChemAxon
Polarizability	46.12 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]+	206.661	32859911
AllCCS	[M+H-H2O]+	203.934	32859911
AllCCS	[M+Na]+	209.899	32859911
AllCCS	[M+NH4]+	209.178	32859911
AllCCS	[M-H]-	199.643	32859911
AllCCS	[M+Na-2H]-	200.641	32859911
AllCCS	[M+HCOO]-	201.906	32859911
DeepCCS	[M+H]+	194.493	30932474
DeepCCS	[M-H]-	192.135	30932474
DeepCCS	[M-2H]-	225.89	30932474
DeepCCS	[M+Na]+	201.417	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.6963 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2986.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	211.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	788.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	736.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1513.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	633.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1576.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	513.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	220.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	205.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

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 B 10V, Positive-QTOF	splash10-052f-0339500000-9327b2eb8e2f7c38aafe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 20V, Positive-QTOF	splash10-05te-4943000000-ec00e56bd5b81e34a95b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 40V, Positive-QTOF	splash10-00xs-6910000000-8804ec65de519be5ed17	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 10V, Negative-QTOF	splash10-0a4i-0122900000-3a5bed33452f82cf4095	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 20V, Negative-QTOF	splash10-0a4r-0759700000-7fec078d8c566873edbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 40V, Negative-QTOF	splash10-014r-5693000000-f276f147c171fa9f4117	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 10V, Positive-QTOF	splash10-0006-0109100000-816212a0c72466d31a30	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 20V, Positive-QTOF	splash10-000j-1719000000-3b05df514076581d9194	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 40V, Positive-QTOF	splash10-0aba-0922000000-bfe130b4a57716e5accd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 10V, Negative-QTOF	splash10-052r-0009600000-9bd6f8c3066a0e45a778	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 20V, Negative-QTOF	splash10-0avr-1329200000-773debca87c1fd597c43	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoangelol B 40V, Negative-QTOF	splash10-014i-2923000000-b43d72f251967919b7b2	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

FDB001602

KNApSAcK ID

Not Available

Chemspider ID

8584617

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 B (HMDB0301910)

MOL for HMDB0301910 (Xanthoangelol B)

3D MOL for HMDB0301910 (Xanthoangelol B)

3D SDF for HMDB0301910 (Xanthoangelol B)

3D-SDF for HMDB0301910 (Xanthoangelol B)

PDB for HMDB0301910 (Xanthoangelol B)

3D PDB for HMDB0301910 (Xanthoangelol B)

SMILES for HMDB0301910 (Xanthoangelol B)

INCHI for HMDB0301910 (Xanthoangelol B)

Structure for HMDB0301910 (Xanthoangelol B)

3D Structure for HMDB0301910 (Xanthoangelol B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra