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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:09 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030160

Secondary Accession Numbers

HMDB30160

Metabolite Identification

Common Name

Natsudaidain

Description

Natsudaidain belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, natsudaidain is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on Natsudaidain.

Structure

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


  Mrv0541 05061305022D          

 30 32  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
    2.8579    0.0000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
    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
   -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 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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24  1  1  0  0  0  0
 24 11  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
M  END

HMDB0030160
     RDKit          3D
Natsudaidain
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.4503   -2.1616   -6.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -3.0829   -5.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.6155   -4.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -1.2992   -4.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -0.8160   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -1.6470   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -1.0465   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    0.2842   -0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    0.9308    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    2.3092    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    3.0088   -0.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    3.5745   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    3.0069    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    4.3985    1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    4.8241    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.3832    3.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    3.0757    4.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    3.4907    4.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.9883    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    0.3504    4.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.3003    5.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.2776    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.0757    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.7374    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -1.7312    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -3.1140    0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -2.9466   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570   -3.4402   -3.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -4.7965   -3.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -5.5733   -2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.2316   -6.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -2.5808   -7.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -1.8504   -6.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -0.6161   -5.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    0.2303   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    4.6435   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    3.1209   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    3.5434   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    5.7925    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    4.8687    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    4.0377    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    2.5872    5.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    4.2169    5.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    3.8419    3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.1901    5.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    0.3265    6.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.7520    5.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -3.5891    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -3.6330   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -5.5009   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -6.6123   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -5.1720   -1.9722 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
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 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 29  1  0
 29 30  1  0
 28  3  1  0
 25  7  2  0
 22  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
M  END


  Mrv0541 05061305022D          

 30 32  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
    2.8579    0.0000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
    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
   -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 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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24  1  1  0  0  0  0
 24 11  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030160

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3

> <INCHI_KEY>
CCJBNIRSVUKABH-UHFFFAOYSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.59040570057023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.7745331566666669

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.650207387987635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9446592885326615

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
107.71779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
natsudaidain

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030160
     RDKit          3D
Natsudaidain
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.4503   -2.1616   -6.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -3.0829   -5.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.6155   -4.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -1.2992   -4.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -0.8160   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -1.6470   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -1.0465   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    0.2842   -0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    0.9308    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    2.3092    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    3.0088   -0.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    3.5745   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    3.0069    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    4.3985    1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    4.8241    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.3832    3.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    3.0757    4.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    3.4907    4.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.9883    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    0.3504    4.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.3003    5.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.2776    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.0757    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.7374    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -1.7312    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -3.1140    0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -2.9466   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570   -3.4402   -3.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -4.7965   -3.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -5.5733   -2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.2316   -6.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -2.5808   -7.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -1.8504   -6.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -0.6161   -5.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    0.2303   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    4.6435   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    3.1209   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    3.5434   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    5.7925    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    4.8687    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    4.0377    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    2.5872    5.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    4.2169    5.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    3.8419    3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.1901    5.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    0.3265    6.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.7520    5.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -3.5891    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -3.6330   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -5.5009   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -6.6123   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -5.1720   -1.9722 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
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 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 29  1  0
 29 30  1  0
 28  3  1  0
 25  7  2  0
 22  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9   10   12                                                       
CONECT   10    7    9   16                                                  
CONECT   11    8   12   24                                                  
CONECT   12    9   11   25                                                  
CONECT   13   14   17   18                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   23                                                  
CONECT   16   10   15   30                                                  
CONECT   17   13   19   26                                                  
CONECT   18   13   20   30                                                  
CONECT   19   17   21   27                                                  
CONECT   20   18   21   28                                                  
CONECT   21   19   20   29                                                  
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24    1   11                                                       
CONECT   25    2   12                                                       
CONECT   26    3   17                                                       
CONECT   27    4   19                                                       
CONECT   28    5   20                                                       
CONECT   29    6   21                                                       
CONECT   30   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0030160
HETATM    1  C1  UNL     1       0.450  -2.162  -6.840  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.148  -3.083  -5.785  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.130  -2.615  -4.483  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.400  -1.299  -4.191  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.386  -0.816  -2.914  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.091  -1.647  -1.818  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.049  -1.046  -0.491  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.218   0.284  -0.394  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.198   0.931   0.741  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.379   2.309   0.758  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.586   3.009  -0.417  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.459   3.575  -1.196  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.356   3.007   1.956  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.541   4.398   1.970  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.897   4.824   2.104  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.158   2.383   3.149  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.125   3.076   4.380  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.203   3.491   4.758  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.024   0.988   3.141  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.212   0.350   4.247  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.324  -0.300   5.363  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.002   0.278   1.931  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.179  -1.076   1.895  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.364  -1.737   2.922  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.151  -1.731   0.669  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.329  -3.114   0.636  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.172  -2.947  -2.138  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.157  -3.440  -3.445  1.00  0.00           C  
HETATM   29  O9  UNL     1      -0.440  -4.797  -3.692  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.726  -5.573  -2.512  1.00  0.00           C  
HETATM   31  H1  UNL     1      -0.173  -1.232  -6.755  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.268  -2.581  -7.829  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.507  -1.850  -6.735  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.635  -0.616  -5.022  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.599   0.230  -2.689  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.538   4.643  -0.864  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.435   3.121  -1.037  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.162   3.543  -2.242  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.086   5.792   1.635  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.193   4.869   3.169  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.547   4.038   1.619  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.773   2.587   5.131  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.188   4.217   5.591  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.752   3.842   3.859  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.363  -1.190   5.534  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.117   0.326   6.291  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.332  -0.752   5.626  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.469  -3.589   1.512  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.409  -3.633  -1.348  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.210  -5.501  -1.912  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.842  -6.612  -2.882  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.590  -5.172  -1.972  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   27
CONECT    7    8   25   25
CONECT    8    9
CONECT    9   10   10   22
CONECT   10   11   13
CONECT   11   12
CONECT   12   36   37   38
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   39   40   41
CONECT   16   17   19
CONECT   17   18
CONECT   18   42   43   44
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   45   46   47
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   48
CONECT   27   28   28   49
CONECT   28   29
CONECT   29   30
CONECT   30   50   51   52
END

HMDB0030160
     RDKit          3D
Natsudaidain
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.4503   -2.1616   -6.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -3.0829   -5.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.6155   -4.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -1.2992   -4.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -0.8160   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -1.6470   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -1.0465   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    0.2842   -0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    0.9308    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    2.3092    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    3.0088   -0.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    3.5745   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    3.0069    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    4.3985    1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    4.8241    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.3832    3.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    3.0757    4.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    3.4907    4.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.9883    3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    0.3504    4.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.3003    5.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.2776    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.0757    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.7374    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -1.7312    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -3.1140    0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -2.9466   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570   -3.4402   -3.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -4.7965   -3.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -5.5733   -2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.2316   -6.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -2.5808   -7.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -1.8504   -6.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -0.6161   -5.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    0.2303   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    4.6435   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    3.1209   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    3.5434   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    5.7925    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    4.8687    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    4.0377    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    2.5872    5.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    4.2169    5.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    3.8419    3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.1901    5.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    0.3265    6.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.7520    5.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -3.5891    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -3.6330   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -5.5009   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -6.6123   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -5.1720   -1.9722 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
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 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 29  1  0
 29 30  1  0
 28  3  1  0
 25  7  2  0
 22  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 26 48  1  0
 27 49  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxynobiletin	HMDB
2-(3,4-Dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one	HMDB
3',4',5,6,7,8-Hexamethoxyflavonol	HMDB
3-Hydroxy-3',4',5,6,7,8-hexamethoxyflavone	HMDB
3-Hydroxy-5,6,7,8,3',4'-hexamethoxyflavone	HMDB

Chemical Formula

C₂₁H₂₂O₉

Average Molecular Weight

418.394

Monoisotopic Molecular Weight

418.126382302

IUPAC Name

2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-4H-chromen-4-one

Traditional Name

natsudaidain

CAS Registry Number

35154-55-3

SMILES

COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3

InChI Key

CCJBNIRSVUKABH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
3-hydroxyflavone
3-hydroxyflavonoid
Hydroxyflavonoid
Chromone
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous ester
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113344 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030160)
Cytoplasm (HMDB: HMDB0030160)

Source

Endogenous

Endogenous (HMDB: HMDB0030160)

Plant

Plant (HMDB: HMDB0030160)

Exogenous

Food

Food (HMDB: HMDB0030160)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	154 - 156 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	60.76 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	1.54	ALOGPS
logP	1.77	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.65	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.72 m³·mol⁻¹	ChemAxon
Polarizability	42.59 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.294	31661259
DarkChem	[M-H]-	196.961	31661259
DeepCCS	[M+H]+	192.627	30932474
DeepCCS	[M-H]-	190.269	30932474
DeepCCS	[M-2H]-	223.819	30932474
DeepCCS	[M+Na]+	199.047	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	194.5	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	202.0	32859911
AllCCS	[M+Na-2H]-	202.2	32859911
AllCCS	[M+HCOO]-	202.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Natsudaidain	COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	4875.9	Standard polar	33892256
Natsudaidain	COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	3420.5	Standard non polar	33892256
Natsudaidain	COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1	3419.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Natsudaidain,1TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	3267.4	Semi standard non polar	33892256
Natsudaidain,1TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC	3468.5	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 - Natsudaidain GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0229500000-6142359c38ec4c99ca66	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-1020900000-9f01294b5500f826afb2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Natsudaidain GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 10V, Positive-QTOF	splash10-014i-0000900000-cebf996916eed716f4a7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 20V, Positive-QTOF	splash10-014i-0001900000-559bb71da0d07078ab65	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 40V, Positive-QTOF	splash10-01vo-0049000000-6ca0612f657588bb0e97	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 10V, Negative-QTOF	splash10-014i-0000900000-377f417dc661a840c7a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 20V, Negative-QTOF	splash10-014i-0006900000-1ce98de204f80184a2ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 40V, Negative-QTOF	splash10-00fr-0129000000-12c7f4bfbe9ec5dad433	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 10V, Positive-QTOF	splash10-014i-0000900000-a12148ee24803ea18836	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 20V, Positive-QTOF	splash10-014i-0000900000-3f12bcf9a15b3df77001	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 40V, Positive-QTOF	splash10-00kf-2091300000-7a1e713cc1e2d20c0ca0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 10V, Negative-QTOF	splash10-014i-0000900000-e495c4144a3aee33a601	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 20V, Negative-QTOF	splash10-014i-0051900000-65aa614e14027c092abf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Natsudaidain 40V, Negative-QTOF	splash10-0079-2893100000-570666d7033384cbe19b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Natsudaidain

METLIN ID

Not Available

PubChem Compound

3084605

PDB ID

Not Available

ChEBI ID

479532

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817511

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Natsudaidain (HMDB0030160)

MOL for HMDB0030160 (Natsudaidain)

3D MOL for HMDB0030160 (Natsudaidain)

3D SDF for HMDB0030160 (Natsudaidain)

3D-SDF for HMDB0030160 (Natsudaidain)

PDB for HMDB0030160 (Natsudaidain)

3D PDB for HMDB0030160 (Natsudaidain)

SMILES for HMDB0030160 (Natsudaidain)

INCHI for HMDB0030160 (Natsudaidain)

Structure for HMDB0030160 (Natsudaidain)

3D Structure for HMDB0030160 (Natsudaidain)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra