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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:46:04 UTC

Update Date

2021-09-26 23:15:09 UTC

HMDB ID

HMDB0258335

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Skullcapflavone II

Description

scullcapflavone II, also known as neobaicalein, belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, scullcapflavone II is considered to be a flavonoid. scullcapflavone II is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on scullcapflavone II. This compound has been identified in human blood as reported by (PMID: 31557052 ). Skullcapflavone ii is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Skullcapflavone II 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


  Mrv1533004151516332D          

 27 29  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    4.2868   -0.0000    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
M  END

HMDB0258335
     RDKit          3D
Skullcapflavone II
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.1885   -2.2466    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -1.6164    0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.5379    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -0.0085   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    1.0781   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    1.6731   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.1628   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    1.7735   -1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.0485   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.4194    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -1.4818    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.8851    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.8649    2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.1639    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -1.4932    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -2.5306    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -0.6944    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.0390    0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264   -1.9535    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.3671   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    1.1248   -0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    2.2418   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.6855   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.7615   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    3.0459   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.0842   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.2495   -0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -2.4193    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811   -1.6192    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -3.2352    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -0.4574   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    1.4802   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.5265   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    2.5751   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -2.0675    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -3.2097    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -2.8676   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623   -2.3149    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875   -1.5007   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    2.2988    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    3.2057   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662    2.1626    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    3.7559   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    3.4715   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    3.0227    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
  9  3  1  0
 27 10  1  0
 26 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END


  Mrv1533004151516332D          

 27 29  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    4.2868   -0.0000    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258335

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(O)=C1C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3

> <INCHI_KEY>
GMQFOKBGMKVUQZ-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.345

> <EXACT_MASS>
374.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.993207561232744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.3795693926666672

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.713840093772149

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.104156676763834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31344346461647

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
96.78579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
skullcapflavone II

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258335
     RDKit          3D
Skullcapflavone II
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.1885   -2.2466    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -1.6164    0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.5379    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -0.0085   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    1.0781   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    1.6731   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.1628   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    1.7735   -1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.0485   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.4194    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -1.4818    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.8851    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.8649    2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.1639    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -1.4932    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -2.5306    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -0.6944    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.0390    0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264   -1.9535    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.3671   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    1.1248   -0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    2.2418   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.6855   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.7615   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    3.0459   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.0842   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.2495   -0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -2.4193    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811   -1.6192    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -3.2352    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -0.4574   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    1.4802   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.5265   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    2.5751   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -2.0675    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -3.2097    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -2.8676   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623   -2.3149    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875   -1.5007   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    2.2988    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    3.2057   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662    2.1626    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    3.7559   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    3.4715   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    3.0227    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
  9  3  1  0
 27 10  1  0
 26 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+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  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002   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  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   14   27                                                  
CONECT   27   26   10                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0258335
HETATM    1  C1  UNL     1       5.188  -2.247   1.326  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.027  -1.616   0.893  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.945  -0.538   0.071  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.169  -0.009  -0.388  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.238   1.078  -1.224  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.073   1.673  -1.629  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.876   1.163  -1.186  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.710   1.774  -1.603  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.793   0.049  -0.329  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.470  -0.419   0.088  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.271  -1.482   0.910  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.021  -1.885   1.276  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.148  -2.865   2.032  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.069  -1.164   0.769  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.371  -1.493   1.078  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.703  -2.531   1.887  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.380  -0.694   0.510  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.690  -1.039   0.831  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.426  -1.953   0.046  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.140   0.367  -0.314  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.193   1.125  -0.849  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.659   2.242  -0.126  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.838   0.686  -0.615  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.568   1.761  -1.451  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.392   3.046  -0.884  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.802  -0.084  -0.070  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.409   0.249  -0.379  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.858  -2.419   0.467  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.781  -1.619   2.053  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.955  -3.235   1.764  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.095  -0.457  -0.085  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.186   1.480  -1.573  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.146   2.527  -2.286  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.711   2.575  -2.217  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.109  -2.068   1.322  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.263  -3.210   2.388  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.831  -2.868  -0.191  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.262  -2.315   0.697  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.887  -1.501  -0.840  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.196   2.299   0.899  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.451   3.206  -0.617  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.766   2.163   0.077  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.188   3.756  -1.194  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.425   3.471  -1.259  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.336   3.023   0.222  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8    9    9
CONECT    8   34
CONECT    9   10
CONECT   10   11   11   27
CONECT   11   12   35
CONECT   12   13   13   14
CONECT   14   15   15   26
CONECT   15   16   17
CONECT   16   36
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   37   38   39
CONECT   20   21   23
CONECT   21   22
CONECT   22   40   41   42
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   43   44   45
CONECT   26   27
END

HMDB0258335
     RDKit          3D
Skullcapflavone II
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.1885   -2.2466    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -1.6164    0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.5379    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -0.0085   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    1.0781   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    1.6731   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.1628   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    1.7735   -1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.0485   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.4194    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -1.4818    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.8851    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.8649    2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.1639    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -1.4932    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -2.5306    1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -0.6944    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.0390    0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264   -1.9535    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.3671   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    1.1248   -0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    2.2418   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.6855   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.7615   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    3.0459   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.0842   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.2495   -0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -2.4193    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811   -1.6192    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -3.2352    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -0.4574   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    1.4802   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.5265   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    2.5751   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -2.0675    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -3.2097    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -2.8676   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623   -2.3149    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875   -1.5007   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    2.2988    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    3.2057   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662    2.1626    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    3.7559   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    3.4715   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    3.0227    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
  9  3  1  0
 27 10  1  0
 26 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavone	ChEBI
5-Hydroxy-2-(2-hydroxy-6-methoxy-phenyl)-6,7,8-trimethoxy-chromen-4-one	ChEBI
Neobaicalein	ChEBI
Skullcapflavone II	ChEBI
5,2'-Dihydroxy-6,7,8,6'-tetramethoxy-flavone	MeSH

Chemical Formula

C₁₉H₁₈O₈

Average Molecular Weight

374.345

Monoisotopic Molecular Weight

374.10016754

IUPAC Name

5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one

Traditional Name

skullcapflavone II

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(O)=C1C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3

InChI Key

GMQFOKBGMKVUQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:9061 )
tetramethoxyflavone (CHEBI:9061 )
flavones (C10183 )
Flavones and Flavonols (LMPK12111423 )

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	2.51	ALOGPS
logP	2.38	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.79 m³·mol⁻¹	ChemAxon
Polarizability	36.99 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]+	177.709	30932474
DeepCCS	[M-H]-	175.351	30932474
DeepCCS	[M-2H]-	209.369	30932474
DeepCCS	[M+Na]+	184.597	30932474
AllCCS	[M+H]+	186.4	32859911
AllCCS	[M+H-H2O]+	183.3	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.1	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.31 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9242 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2514.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	267.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	176.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	616.6 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	746.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	144.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1124.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	518.9 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	1615.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	506.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	381.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	293.4 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	51.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Skullcapflavone II	COC1=CC=CC(O)=C1C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1	4822.4	Standard polar	33892256
Skullcapflavone II	COC1=CC=CC(O)=C1C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1	3204.8	Standard non polar	33892256
Skullcapflavone II	COC1=CC=CC(O)=C1C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1	3127.4	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 - Skullcapflavone II GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-0119000000-c6e67dd8312c40e83fd1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skullcapflavone II GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skullcapflavone II GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skullcapflavone II GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skullcapflavone II GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skullcapflavone II GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skullcapflavone II GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Skullcapflavone II GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Skullcapflavone II 20V, Negative-QTOF	splash10-0006-0009000000-d14322b0ce1bd08c3677	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Skullcapflavone II 40V, Negative-QTOF	splash10-0ufr-1963000000-bcd39ef633aedeb88006	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Skullcapflavone II 20V, Positive-QTOF	splash10-004i-0009000000-60444ccbb71b9a8f528b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Skullcapflavone II 10V, Positive-QTOF	splash10-004i-0009000000-b504d75b71da83e5dc77	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Skullcapflavone II 40V, Positive-QTOF	splash10-0002-0914000000-5b4b4905312c25431cde	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Skullcapflavone II 10V, Negative-QTOF	splash10-00di-0009000000-5cc94ef3c20dd1dd4972	2021-09-20	HMDB team, MONA	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

C00001099

Chemspider ID

110666

KEGG Compound ID

C10183

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

9061

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 Skullcapflavone II (HMDB0258335)

MOL for HMDB0258335 (Skullcapflavone II)

3D MOL for HMDB0258335 (Skullcapflavone II)

3D SDF for HMDB0258335 (Skullcapflavone II)

3D-SDF for HMDB0258335 (Skullcapflavone II)

PDB for HMDB0258335 (Skullcapflavone II)

3D PDB for HMDB0258335 (Skullcapflavone II)

SMILES for HMDB0258335 (Skullcapflavone II)

INCHI for HMDB0258335 (Skullcapflavone II)

Structure for HMDB0258335 (Skullcapflavone II)

3D Structure for HMDB0258335 (Skullcapflavone II)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra