Hmdb loader

Showing metabocard for Daphnoretin methyl ether (HMDB0039046)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:23:55 UTC
Update Date2022-03-07 02:56:03 UTC
HMDB IDHMDB0039046
Secondary Accession Numbers
  • HMDB39046
Metabolite Identification
Common NameDaphnoretin methyl ether
DescriptionDaphnoretin methyl ether belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on Daphnoretin methyl ether.
Structure
Data?1563863303
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039046 (Daphnoretin methyl ether)


  Mrv0541 05061310482D          

 27 30  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    3.5724    3.7125    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
    2.8579    0.0000    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
    1.4289   -1.6500    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.1434    3.7125    0.0000 O   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  2  0  0  0  0
 19  6  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23  1  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039046 (Daphnoretin methyl ether)

HMDB0039046
     RDKit          3D
Daphnoretin methyl ether
 41 44  0  0  0  0  0  0  0  0999 V2000
    5.3126   -0.7926   -2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -0.5550   -1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529   -0.1539   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    0.0162   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.4173   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.5692   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.9790   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.1456   -1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    0.5359   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -0.6786   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.3723   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -0.7759   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -1.4075   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -0.7898    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380    0.4221    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8054    0.9419    2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    0.9795    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    0.4314    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514    1.0811    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    1.1947    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.5638    1.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.0294    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    0.6481    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    0.4834    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.0813    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -0.1032    1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    0.0972    2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438   -1.1929   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -1.4246   -2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    0.2197   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.1611   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.3901   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -1.1596   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -2.3098   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -2.3545   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1509   -1.2586    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    2.0326    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.6702    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -0.7946    3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596    0.3773    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    0.9772    3.0678 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  5  2  0
 19  9  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 24 38  1  0
 27 39  1  0
 27 40  1  0
 27 41  1  0
M  END
Download

3D SDF for HMDB0039046 (Daphnoretin methyl ether)


  Mrv0541 05061310482D          

 27 30  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    3.5724    3.7125    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
    2.8579    0.0000    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
    1.4289   -1.6500    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.1434    3.7125    0.0000 O   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  2  0  0  0  0
 19  6  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23  1  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039046

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C=C(OC3=CC4=C(C=CC(=O)O4)C=C3)C(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O7/c1-23-16-7-12-8-18(20(22)27-15(12)10-17(16)24-2)25-13-5-3-11-4-6-19(21)26-14(11)9-13/h3-10H,1-2H3

> <INCHI_KEY>
BCLNKNUUTUITEA-UHFFFAOYSA-N

> <FORMULA>
C20H14O7

> <MOLECULAR_WEIGHT>
366.321

> <EXACT_MASS>
366.073952802

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03489296003791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.8351590399999997

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.540183407149077

> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002

> <JCHEM_REFRACTIVITY>
96.19289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-3-[(2-oxochromen-7-yl)oxy]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039046 (Daphnoretin methyl ether)

HMDB0039046
     RDKit          3D
Daphnoretin methyl ether
 41 44  0  0  0  0  0  0  0  0999 V2000
    5.3126   -0.7926   -2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -0.5550   -1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529   -0.1539   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    0.0162   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.4173   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.5692   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.9790   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.1456   -1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    0.5359   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -0.6786   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.3723   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -0.7759   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -1.4075   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -0.7898    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380    0.4221    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8054    0.9419    2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    0.9795    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    0.4314    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514    1.0811    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    1.1947    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.5638    1.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.0294    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    0.6481    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    0.4834    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.0813    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -0.1032    1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    0.0972    2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438   -1.1929   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -1.4246   -2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    0.2197   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.1611   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.3901   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -1.1596   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -2.3098   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -2.3545   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1509   -1.2586    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    2.0326    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.6702    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -0.7946    3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596    0.3773    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    0.9772    3.0678 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  5  2  0
 19  9  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 24 38  1  0
 27 39  1  0
 27 40  1  0
 27 41  1  0
M  END
Download

PDB for HMDB0039046 (Daphnoretin methyl ether)

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   6.160   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       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   13                                                       
CONECT    6    4   19                                                       
CONECT    7   12   16                                                       
CONECT    8   12   18                                                       
CONECT    9   13   14                                                       
CONECT   10   15   17                                                       
CONECT   11    3    4   14                                                  
CONECT   12    7    8   15                                                  
CONECT   13    5    9   25                                                  
CONECT   14    9   11   26                                                  
CONECT   15   10   12   27                                                  
CONECT   16    7   17   23                                                  
CONECT   17   10   16   24                                                  
CONECT   18    8   20   25                                                  
CONECT   19    6   21   26                                                  
CONECT   20   18   22   27                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23    1   16                                                       
CONECT   24    2   17                                                       
CONECT   25   13   18                                                       
CONECT   26   14   19                                                       
CONECT   27   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END
Download

3D PDB for HMDB0039046 (Daphnoretin methyl ether)

COMPND    HMDB0039046
HETATM    1  C1  UNL     1       5.313  -0.793  -2.704  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.452  -0.555  -1.317  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.353  -0.154  -0.594  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.122   0.016  -1.215  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.008   0.417  -0.509  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.814   0.569  -1.179  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.290   0.979  -0.418  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.494   1.146  -1.023  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.688   0.536  -0.796  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.955  -0.679  -1.398  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.131  -1.372  -1.232  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.072  -0.776  -0.402  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.288  -1.408  -0.178  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.199  -0.790   0.651  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.938   0.422   1.254  1.00  0.00           C  
HETATM   16  O3  UNL     1      -7.805   0.942   2.001  1.00  0.00           O  
HETATM   17  O4  UNL     1      -5.779   0.980   1.014  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.855   0.431   0.221  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.651   1.081   0.014  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.096   1.195   0.923  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.096   1.564   1.603  1.00  0.00           O  
HETATM   22  O6  UNL     1       1.088   1.029   1.513  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.148   0.648   0.843  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.378   0.483   1.491  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.481   0.081   0.767  1.00  0.00           C  
HETATM   26  O7  UNL     1       5.727  -0.103   1.333  1.00  0.00           O  
HETATM   27  C20 UNL     1       6.005   0.097   2.697  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.244  -1.193  -3.145  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.450  -1.425  -2.956  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.107   0.220  -3.161  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.993  -0.161  -2.280  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.695   0.390  -2.242  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.217  -1.160  -2.057  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.361  -2.310  -1.685  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.462  -2.355  -0.664  1.00  0.00           H  
HETATM   36  H9  UNL     1      -8.151  -1.259   0.841  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.531   2.033   0.522  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.456   0.670   2.543  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.764  -0.795   3.305  1.00  0.00           H  
HETATM   40  H13 UNL     1       7.060   0.377   2.883  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.403   0.977   3.068  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6   23   23
CONECT    6    7    7   32
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   10   19
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   18
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   19
CONECT   19   37
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24
CONECT   24   25   25   38
CONECT   25   26
CONECT   26   27
CONECT   27   39   40   41
END
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SMILES for HMDB0039046 (Daphnoretin methyl ether)

COC1=C(OC)C=C2C=C(OC3=CC4=C(C=CC(=O)O4)C=C3)C(=O)OC2=C1
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INCHI for HMDB0039046 (Daphnoretin methyl ether)

InChI=1S/C20H14O7/c1-23-16-7-12-8-18(20(22)27-15(12)10-17(16)24-2)25-13-5-3-11-4-6-19(21)26-14(11)9-13/h3-10H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isodaphnoretin (incorr.)HMDB
Chemical FormulaC20H14O7
Average Molecular Weight366.321
Monoisotopic Molecular Weight366.073952802
IUPAC Name6,7-dimethoxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one
Traditional Name6,7-dimethoxy-3-[(2-oxochromen-7-yl)oxy]chromen-2-one
CAS Registry Number3749-38-0
SMILES
COC1=C(OC)C=C2C=C(OC3=CC4=C(C=CC(=O)O4)C=C3)C(=O)OC2=C1
InChI Identifier
InChI=1S/C20H14O7/c1-23-16-7-12-8-18(20(22)27-15(12)10-17(16)24-2)25-13-5-3-11-4-6-19(21)26-14(11)9-13/h3-10H,1-2H3
InChI KeyBCLNKNUUTUITEA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Diaryl ether
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point240 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility101.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0072 g/LALOGPS
logP3.22ALOGPS
logP2.84ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.19 m³·mol⁻¹ChemAxon
Polarizability36.03 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+186.58131661259
DarkChem[M-H]-184.28231661259
DeepCCS[M+H]+186.89930932474
DeepCCS[M-H]-184.54130932474
DeepCCS[M-2H]-218.27730932474
DeepCCS[M+Na]+193.50530932474
AllCCS[M+H]+183.832859911
AllCCS[M+H-H2O]+180.732859911
AllCCS[M+NH4]+186.632859911
AllCCS[M+Na]+187.432859911
AllCCS[M-H]-184.632859911
AllCCS[M+Na-2H]-183.532859911
AllCCS[M+HCOO]-182.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Daphnoretin methyl etherCOC1=C(OC)C=C2C=C(OC3=CC4=C(C=CC(=O)O4)C=C3)C(=O)OC2=C14557.5Standard polar33892256
Daphnoretin methyl etherCOC1=C(OC)C=C2C=C(OC3=CC4=C(C=CC(=O)O4)C=C3)C(=O)OC2=C13394.0Standard non polar33892256
Daphnoretin methyl etherCOC1=C(OC)C=C2C=C(OC3=CC4=C(C=CC(=O)O4)C=C3)C(=O)OC2=C13622.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Daphnoretin methyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-0109000000-39bb015c950d285b182f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Daphnoretin methyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Daphnoretin methyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 10V, Positive-QTOFsplash10-014i-0009000000-9aa4f8e6e411b33d5cd22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 20V, Positive-QTOFsplash10-014i-0009000000-6f77d4e04d315b7ec07a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 40V, Positive-QTOFsplash10-00di-2396000000-3921b204ce33511174a22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 10V, Negative-QTOFsplash10-014i-0009000000-f728e31b18887bf1a5882015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 20V, Negative-QTOFsplash10-014i-0009000000-f199172e905de31a43eb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 40V, Negative-QTOFsplash10-066r-1493000000-f3c533584d7fbc6e89db2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 10V, Negative-QTOFsplash10-014i-0009000000-8f0ec448a6fe5376c5f72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 20V, Negative-QTOFsplash10-014i-0009000000-320990f7d304c6b62d592021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 40V, Negative-QTOFsplash10-00o0-0950000000-29fe0a0eb7db1ed1b6152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 10V, Positive-QTOFsplash10-014i-0009000000-c79b1c72c16940a7078f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 20V, Positive-QTOFsplash10-014i-0009000000-f103a3aff1c5820a6fe12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daphnoretin methyl ether 40V, Positive-QTOFsplash10-00di-0349000000-237cef7e0c3b930f10442021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018543
KNApSAcK IDC00055391
Chemspider ID4477092
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318544
PDB IDNot Available
ChEBI ID172597
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1873771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .