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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:16:49 UTC

Update Date

2021-09-26 23:10:31 UTC

HMDB ID

HMDB0255572

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nevadensin

Description

Nevadensin, also known as pedunculin, 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, nevadensin is considered to be a flavonoid. Nevadensin has been detected, but not quantified in, peppermints (Mentha X piperita) and sweet basils (Ocimum basilicum). This could make nevadensin a potential biomarker for the consumption of these foods. Nevadensin 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 Nevadensin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nevadensin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nevadensin 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

HMDB0255572
     RDKit          3D
Nevadensin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.3879   -0.5260   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -0.9805   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586   -0.6398   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    0.1757    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    0.5015    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    0.0095    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.3135    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    1.1148    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    1.3971    1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    2.1156    2.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    0.8312    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    1.0466    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    1.8728    2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721    0.4825    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.7426    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    1.8162   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.3179   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -0.9102   -1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.5349   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.3516   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -2.7406   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.0332   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.1910   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.8106   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -1.1317   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342   -0.6817    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2869   -0.9519   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4606    0.5862   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225    0.5597    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.1424    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    1.5540    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    2.0455    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    1.7265   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    1.8364    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371    2.7795    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -0.7312   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -3.0860   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -3.3190   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -2.8036   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -1.1941   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132   -1.7807   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
M  END


  Mrv0541 02241215572D          

 25 27  0  0  0  0            999 V2000
    1.0718   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255572

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3

> <INCHI_KEY>
KRFBMPVGAYGGJE-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.3154

> <EXACT_MASS>
344.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.725886669036726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.5372406583333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.364155850586517

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.629087342656156

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2404856001107385

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nevadensin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255572
     RDKit          3D
Nevadensin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.3879   -0.5260   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -0.9805   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586   -0.6398   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    0.1757    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    0.5015    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    0.0095    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.3135    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    1.1148    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    1.3971    1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    2.1156    2.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    0.8312    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    1.0466    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    1.8728    2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721    0.4825    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.7426    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    1.8162   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.3179   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -0.9102   -1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.5349   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.3516   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -2.7406   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.0332   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.1910   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.8106   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -1.1317   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342   -0.6817    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2869   -0.9519   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4606    0.5862   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225    0.5597    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.1424    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    1.5540    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    2.0455    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    1.7265   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    1.8364    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371    2.7795    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -0.7312   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -3.0860   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -3.3190   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -2.8036   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -1.1941   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132   -1.7807   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  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       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.336  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.668  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.668  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.336  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.666   3.465   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.666   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.666   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.666  -0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.666  -1.155   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.333   3.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.333   1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.001   1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.333  -1.155   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.333  -2.695   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.668  -3.465   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.002  -1.155   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.668  -0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.668   1.155   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.002   1.925   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.334   1.155   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.002  -3.465   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.334  -2.695   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8                                                            
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10   15                                                       
CONECT   12   13                                                            
CONECT   13   12   14   21                                                  
CONECT   14    8   13   15                                                  
CONECT   15   11   14   16                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   16   19   21                                                  
CONECT   21   13   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    4   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0255572
HETATM    1  C1  UNL     1      -7.388  -0.526  -0.418  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.251  -0.981  -1.091  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.959  -0.640  -0.712  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.681   0.176   0.362  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.365   0.502   0.720  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.306   0.009   0.001  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.914   0.314   0.326  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.523   1.115   1.373  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.796   1.397   1.673  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.164   2.116   2.611  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.756   0.831   0.861  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.111   1.047   1.070  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.429   1.873   2.155  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.072   0.482   0.260  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.407   0.743   0.530  1.00  0.00           O  
HETATM   16  C12 UNL     1       6.125   1.816  -0.011  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.664  -0.318  -0.785  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.621  -0.910  -1.632  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.320  -0.535  -0.996  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.917  -1.352  -2.063  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.786  -2.741  -1.755  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.337   0.033  -0.180  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.064  -0.191  -0.405  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.598  -0.811  -1.078  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.891  -1.132  -1.431  1.00  0.00           C  
HETATM   26  H1  UNL     1      -7.334  -0.682   0.679  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.287  -0.952  -0.878  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.461   0.586  -0.556  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.522   0.560   0.924  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.187   1.142   1.566  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.274   1.554   2.003  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.395   2.046   2.329  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.332   1.726  -1.088  1.00  0.00           H  
HETATM   34  H9  UNL     1       7.121   1.836   0.514  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.637   2.780   0.250  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.599  -0.731  -1.450  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.709  -3.086  -1.262  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.557  -3.319  -2.667  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.901  -2.804  -1.070  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.767  -1.194  -1.638  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.113  -1.781  -2.285  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   24
CONECT    7    8    8   23
CONECT    8    9   31
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   32
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   33   34   35
CONECT   17   18   19
CONECT   18   36
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   37   38   39
CONECT   22   23
CONECT   24   25   25   40
CONECT   25   41
END

HMDB0255572
     RDKit          3D
Nevadensin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.3879   -0.5260   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -0.9805   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586   -0.6398   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    0.1757    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    0.5015    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    0.0095    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.3135    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    1.1148    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    1.3971    1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    2.1156    2.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    0.8312    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    1.0466    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    1.8728    2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721    0.4825    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.7426    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    1.8162   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.3179   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -0.9102   -1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.5349   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.3516   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -2.7406   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.0332   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.1910   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.8106   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -1.1317   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342   -0.6817    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2869   -0.9519   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4606    0.5862   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225    0.5597    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.1424    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    1.5540    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    2.0455    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    1.7265   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    1.8364    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371    2.7795    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -0.7312   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -3.0860   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -3.3190   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -2.8036   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -1.1941   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132   -1.7807   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Hydroxy-4',6,8-trimethoxyflavone	ChEBI
Pedunculin	ChEBI

Chemical Formula

C₁₈H₁₆O₇

Average Molecular Weight

344.3154

Monoisotopic Molecular Weight

344.089602866

IUPAC Name

5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

nevadensin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3

InChI Key

KRFBMPVGAYGGJE-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:7545 )
trimethoxyflavone (CHEBI:7545 )
flavones (C10111 )
Flavones and Flavonols (C10111 )
Flavones and Flavonols (LMPK12111442 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Sweet basil (FooDB: FOOD00119)
Peppermint (FooDB: FOOD00113)

Process

Not Available

Role

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	2.94	ALOGPS
logP	2.54	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.32 m³·mol⁻¹	ChemAxon
Polarizability	34.73 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]+	176.844	30932474
DeepCCS	[M-H]-	174.486	30932474
DeepCCS	[M-2H]-	208.492	30932474
DeepCCS	[M+Na]+	183.72	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	176.9	32859911
AllCCS	[M+NH4]+	183.3	32859911
AllCCS	[M+Na]+	184.2	32859911
AllCCS	[M-H]-	181.8	32859911
AllCCS	[M+Na-2H]-	181.5	32859911
AllCCS	[M+HCOO]-	181.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nevadensin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2O	4978.1	Standard polar	33892256
Nevadensin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2O	3279.2	Standard non polar	33892256
Nevadensin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2O	3197.8	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 - Nevadensin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01tc-0419000000-ee50001d4f0a90b87f78	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nevadensin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nevadensin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nevadensin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nevadensin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nevadensin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nevadensin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nevadensin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin ESI-TOF 10V, Negative-QTOF	splash10-000i-0190000000-0ed7842e73fc2307685a	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin ESI-TOF 20V, Negative-QTOF	splash10-004i-0009000000-9e955bce1b5f239076cd	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin ESI-TOF 30V, Negative-QTOF	splash10-03di-0039000000-0e1437cfda40810fe69b	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin ESI-TOF 40V, Negative-QTOF	splash10-002e-0691000000-5186eea7f18ad2656573	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin ESI-TOF 50V, Negative-QTOF	splash10-00ds-0920000000-29debd8d4c1231396059	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin ESI-TOF , Negative-QTOF	splash10-0006-0009000000-d18522ae9f9167d29e25	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin 20V, Positive-QTOF	splash10-004i-0009000000-c42f66f6247343ca088d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin 50V, Positive-QTOF	splash10-00ds-0920000000-a0057ad088a8f5c263d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin 40V, Positive-QTOF	splash10-002e-0691000000-d5d2be2160f2af6e5d26	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin 30V, Positive-QTOF	splash10-03di-0039000000-5c372ad9ffdb0b1076cd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nevadensin 10V, Positive-QTOF	splash10-0006-0009000000-98c16c460e383411146a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevadensin 10V, Positive-QTOF	splash10-0002-0009000000-2f6b7eb4d0dac2ef30b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevadensin 20V, Positive-QTOF	splash10-0002-0009000000-1f5037511b800103980c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevadensin 40V, Positive-QTOF	splash10-0002-0393000000-a7bea9a5c35138b7b0c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevadensin 10V, Negative-QTOF	splash10-0006-0009000000-e33d5e10f0dd2baf5ac8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevadensin 20V, Negative-QTOF	splash10-0006-0019000000-b33bc60b7908f1c8ed28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nevadensin 40V, Negative-QTOF	splash10-0002-1193000000-cc6b072f378e134ed0cf	2016-08-03	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160921

PDB ID

Not Available

ChEBI ID

7545

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 Nevadensin (HMDB0255572)

MOL for HMDB0255572 (Nevadensin)

3D MOL for HMDB0255572 (Nevadensin)

3D SDF for HMDB0255572 (Nevadensin)

3D-SDF for HMDB0255572 (Nevadensin)

PDB for HMDB0255572 (Nevadensin)

3D PDB for HMDB0255572 (Nevadensin)

SMILES for HMDB0255572 (Nevadensin)

INCHI for HMDB0255572 (Nevadensin)

Structure for HMDB0255572 (Nevadensin)

3D Structure for HMDB0255572 (Nevadensin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra