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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:58:29 UTC

Update Date

2021-09-26 23:14:28 UTC

HMDB ID

HMDB0257872

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Wushanicaritin

Description

Wushanicaritin belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. Thus, wushanicaritin is considered to be a flavonoid. Based on a literature review a small amount of articles have been published on Wushanicaritin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Wushanicaritin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Wushanicaritin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112120582D          

 28 30  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    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
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  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
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
  7 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

HMDB0257872
     RDKit          3D
Wushanicaritin
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.9128    4.0781    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462    2.7392    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    1.7042    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    1.9301    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.8954    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.4300    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -1.4713   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.1357    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -1.9929    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -1.4772    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -0.0502    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    0.7725   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.2313   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    2.5711    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    2.8596    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    2.8639   -1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -2.3546    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.8595    0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -3.6987    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -4.2292   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -5.5570   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -3.3428   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.7566   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -4.9576   -0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -2.7953   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -3.2624   -0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.6079   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    0.4273   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1469    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    4.5291   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    4.6266    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    2.9624    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    1.0787    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.1587    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    0.3192    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    0.6862   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.3457   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    1.9543    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    3.6683    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    2.4960   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    2.3515    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    2.9218   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    3.9019    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    2.3054   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -2.4576    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -4.3995    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -6.1436   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -4.2151   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -1.5760   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    0.2454   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 25  7  2  0
 22  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END

  Mrv1652309112120582D          

 28 30  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    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
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  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
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
  7 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257872

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(CCC(C)(C)O)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-21(2,26)9-8-13-14(22)10-15(23)16-17(24)18(25)19(28-20(13)16)11-4-6-12(27-3)7-5-11/h4-7,10,22-23,25-26H,8-9H2,1-3H3

> <INCHI_KEY>
VAYWXTLNNGACLF-UHFFFAOYSA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.4

> <EXACT_MASS>
386.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.112525464764886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.2687906373333324

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.32574032395266

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.703159096245923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6304634471591193

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
104.59249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icaritin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257872
     RDKit          3D
Wushanicaritin
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.9128    4.0781    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462    2.7392    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    1.7042    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    1.9301    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.8954    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.4300    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -1.4713   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.1357    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -1.9929    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -1.4772    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -0.0502    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    0.7725   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.2313   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    2.5711    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    2.8596    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    2.8639   -1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -2.3546    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.8595    0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -3.6987    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -4.2292   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -5.5570   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -3.3428   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.7566   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -4.9576   -0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -2.7953   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -3.2624   -0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.6079   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    0.4273   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1469    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    4.5291   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    4.6266    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    2.9624    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    1.0787    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.1587    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    0.3192    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    0.6862   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.3457   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    1.9543    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    3.6683    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    2.4960   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    2.3515    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    2.9218   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    3.9019    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    2.3054   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -2.4576    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -4.3995    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -6.1436   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -4.2151   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -1.5760   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    0.2454   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 25  7  2  0
 22  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.874   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   28                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26    9                                                            
CONECT   27    7                                                            
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0257872
HETATM    1  C1  UNL     1       4.913   4.078   0.375  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.246   2.739   0.165  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.321   1.704   0.123  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.973   1.930   0.289  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.071   0.895   0.244  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.471  -0.430   0.029  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.445  -1.471  -0.003  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.179  -1.136   0.174  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.811  -1.993   0.163  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.107  -1.477   0.367  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.350  -0.050   0.583  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.263   0.773  -0.675  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.512   2.231  -0.452  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.843   2.571   0.110  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.457   2.860   0.435  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.390   2.864  -1.702  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.154  -2.355   0.359  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.435  -1.860   0.559  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.949  -3.699   0.158  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.659  -4.229  -0.048  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.498  -5.557  -0.242  1.00  0.00           O  
HETATM   22  C17 UNL     1      -0.594  -3.343  -0.040  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.696  -3.757  -0.230  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.972  -4.958  -0.420  1.00  0.00           O  
HETATM   25  C19 UNL     1       1.714  -2.795  -0.208  1.00  0.00           C  
HETATM   26  O7  UNL     1       3.004  -3.262  -0.405  1.00  0.00           O  
HETATM   27  C20 UNL     1       3.811  -0.608  -0.130  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.739   0.427  -0.088  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.137   4.147   1.165  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.516   4.529  -0.557  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.827   4.627   0.702  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.634   2.962   0.460  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.008   1.079   0.376  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.268   0.159   1.165  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.509   0.319   1.245  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.246   0.686  -1.121  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.953   0.346  -1.432  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.201   1.954   0.925  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.822   3.668   0.364  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.594   2.496  -0.716  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.417   2.352   1.437  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.472   2.922  -0.039  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.814   3.902   0.670  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.869   2.305  -2.361  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.232  -2.458   0.563  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.769  -4.400   0.150  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.758  -6.144  -0.398  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.235  -4.215  -0.557  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.233  -1.576  -0.301  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.798   0.245  -0.220  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   27
CONECT    7    8   25   25
CONECT    8    9
CONECT    9   10   10   22
CONECT   10   11   17
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   15   16
CONECT   14   38   39   40
CONECT   15   41   42   43
CONECT   16   44
CONECT   17   18   19   19
CONECT   18   45
CONECT   19   20   46
CONECT   20   21   22   22
CONECT   21   47
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   48
CONECT   27   28   28   49
CONECT   28   50
END

HMDB0257872
     RDKit          3D
Wushanicaritin
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.9128    4.0781    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462    2.7392    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    1.7042    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    1.9301    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.8954    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.4300    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -1.4713   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.1357    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -1.9929    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -1.4772    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -0.0502    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    0.7725   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.2313   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    2.5711    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    2.8596    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    2.8639   -1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -2.3546    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.8595    0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -3.6987    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -4.2292   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -5.5570   -0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -3.3428   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.7566   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -4.9576   -0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -2.7953   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -3.2624   -0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.6079   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    0.4273   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1469    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    4.5291   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    4.6266    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    2.9624    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    1.0787    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.1587    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    0.3192    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    0.6862   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.3457   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    1.9543    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    3.6683    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    2.4960   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    2.3515    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    2.9218   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    3.9019    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    2.3054   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -2.4576    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -4.3995    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -6.1436   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -4.2151   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -1.5760   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    0.2454   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 25  7  2  0
 22  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₇

Average Molecular Weight

386.4

Monoisotopic Molecular Weight

386.136553048

IUPAC Name

3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

icaritin

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(CCC(C)(C)O)=C(O)C=C2O

InChI Identifier

InChI=1S/C21H22O7/c1-21(2,26)9-8-13-14(22)10-15(23)16-17(24)18(25)19(28-20(13)16)11-4-6-12(27-3)7-5-11/h4-7,10,22-23,25-26H,8-9H2,1-3H3

InChI Key

VAYWXTLNNGACLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

8-prenylated flavone
3-hydroxyflavone
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
3-hydroxyflavonoid
Chromone
1-benzopyran
Benzopyran
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Tertiary alcohol
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110561 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	2.64	ALOGPS
logP	3.27	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.7	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.59 m³·mol⁻¹	ChemAxon
Polarizability	40.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.599	30932474
DeepCCS	[M-H]-	189.241	30932474
DeepCCS	[M-2H]-	222.821	30932474
DeepCCS	[M+Na]+	198.049	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	195.4	32859911
AllCCS	[M+Na]+	196.2	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	194.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Wushanicaritin	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(CCC(C)(C)O)=C(O)C=C2O	4765.2	Standard polar	33892256
Wushanicaritin	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(CCC(C)(C)O)=C(O)C=C2O	3501.4	Standard non polar	33892256
Wushanicaritin	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(CCC(C)(C)O)=C(O)C=C2O	3579.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5109000000-977d1326d9c5787208e8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wushanicaritin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00005118

Chemspider ID

24843598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12310757

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Wushanicaritin (HMDB0257872)

MOL for HMDB0257872 (Wushanicaritin)

3D MOL for HMDB0257872 (Wushanicaritin)

3D SDF for HMDB0257872 (Wushanicaritin)

3D-SDF for HMDB0257872 (Wushanicaritin)

PDB for HMDB0257872 (Wushanicaritin)

3D PDB for HMDB0257872 (Wushanicaritin)

SMILES for HMDB0257872 (Wushanicaritin)

INCHI for HMDB0257872 (Wushanicaritin)

Structure for HMDB0257872 (Wushanicaritin)

3D Structure for HMDB0257872 (Wushanicaritin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra