Hmdb loader

Showing metabocard for Lunatone (HMDB0303339)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:09:20 UTC
Update Date2021-09-24 01:09:20 UTC
HMDB IDHMDB0303339
Secondary Accession NumbersNone
Metabolite Identification
Common NameLunatone
DescriptionConstituent of Phaseolus lunatus (butter bean). Lunatone is found in pulses and lima bean.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303339 (Lunatone)


  Mrv0541 02241216062D          

 27 30  0  0  0  0            999 V2000
    1.5183   -0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -1.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303339 (Lunatone)

HMDB0303339
     RDKit          3D
Lunatone
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.7904    0.1898    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.2167    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118   -0.3115   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.8701   -0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.9757   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    2.1610   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228    2.2317   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    3.4689    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    1.0260   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    1.0244   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    2.0554    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -0.1941   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -0.2425   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.7552    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.8009    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.3324    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   -0.3925    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.1825   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    0.2245   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.7577   -2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -1.3628   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.3065   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -0.1778   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -0.2243   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.5261   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -1.5311    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -2.4765   -0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821    1.0431    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    0.5024    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596   -0.6279    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    0.1690    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293   -1.3552   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438    0.1793   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    3.0836   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    3.8045    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -1.1261    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -1.2233    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    0.3964    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    0.5554   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.8271   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.3183   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -2.3413    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.8470   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -1.9167    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -3.1803   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  2  1  0
 24  5  1  0
 23  9  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END
Download

3D SDF for HMDB0303339 (Lunatone)


  Mrv0541 02241216062D          

 27 30  0  0  0  0            999 V2000
    1.5183   -0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -1.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303339

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=CC(O)=C3C(=O)C(=COC3=C2CC1O)C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3

> <INCHI_KEY>
GUVOWHHQZUZCIH-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.762560309024025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,4,7,9-tetraen-6-one

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0259063813333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.982468456704252

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.348206171566764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.33746189433152

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
96.47520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,4,7,9-tetraen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303339 (Lunatone)

HMDB0303339
     RDKit          3D
Lunatone
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.7904    0.1898    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.2167    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118   -0.3115   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.8701   -0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.9757   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    2.1610   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228    2.2317   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    3.4689    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    1.0260   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    1.0244   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    2.0554    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -0.1941   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -0.2425   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.7552    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.8009    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.3324    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   -0.3925    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.1825   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    0.2245   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.7577   -2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -1.3628   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.3065   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -0.1778   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -0.2243   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.5261   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -1.5311    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -2.4765   -0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821    1.0431    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    0.5024    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596   -0.6279    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    0.1690    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293   -1.3552   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438    0.1793   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    3.0836   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    3.8045    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -1.1261    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -1.2233    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    0.3964    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    0.5554   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.8271   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.3183   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -2.3413    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -1.8470   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -1.9167    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -3.1803   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  2  1  0
 24  5  1  0
 23  9  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END
Download

PDB for HMDB0303339 (Lunatone)

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  O   UNK     0       2.834  -1.149   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.455  -0.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.455   1.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.076   1.915   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.149   1.149   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.149  -0.382   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.076  -1.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.076  -2.681   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.455  -3.447   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.149  -3.447   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.528  -2.681   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.528  -1.149   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.754  -0.382   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.133  -1.149   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.359  -0.229   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.907  -3.294   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.060   4.213   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.834   3.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.834   1.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.060   1.149   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.439   1.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.439   3.447   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.818   4.213   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.455   4.213   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.818  -2.528   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.286  -2.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.746  -4.213   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14                                                            
CONECT   16   11   26                                                       
CONECT   17   18   22                                                       
CONECT   18   17   19   24                                                  
CONECT   19    3   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   18                                                            
CONECT   25   26                                                            
CONECT   26   14   16   25   27                                             
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END
Download

3D PDB for HMDB0303339 (Lunatone)

COMPND    HMDB0303339
HETATM    1  C1  UNL     1      -4.790   0.190   1.723  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.483  -0.217   0.284  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.812  -0.312  -0.448  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.796   0.870  -0.287  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.409   0.976  -0.229  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.728   2.161  -0.129  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.323   2.232  -0.073  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.248   3.469   0.026  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.344   1.026  -0.125  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.720   1.024  -0.074  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.417   2.055   0.017  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.360  -0.194  -0.127  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.821  -0.243  -0.065  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.459  -0.755   1.037  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.826  -0.801   1.096  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.598  -0.332   0.048  1.00  0.00           C  
HETATM   17  O4  UNL     1       8.002  -0.393   0.138  1.00  0.00           O  
HETATM   18  C14 UNL     1       5.966   0.183  -1.060  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.574   0.224  -1.109  1.00  0.00           C  
HETATM   20  O5  UNL     1       3.977   0.758  -2.257  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.618  -1.363  -0.228  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.302  -1.307  -0.274  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.369  -0.178  -0.227  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.732  -0.224  -0.280  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.420  -1.526  -0.382  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.800  -1.531   0.197  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.585  -2.477  -0.468  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.482   1.043   1.698  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.894   0.502   2.267  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.260  -0.628   2.305  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.627   0.169   0.129  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.129  -1.355  -0.643  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.744   0.179  -1.457  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.278   3.084  -0.090  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.147   3.805   0.081  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.870  -1.126   1.865  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.281  -1.223   2.007  1.00  0.00           H  
HETATM   38  H11 UNL     1       8.486   0.396   0.539  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.555   0.555  -1.892  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.984   0.827  -2.379  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.129  -2.318  -0.270  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.821  -2.341   0.115  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.491  -1.847  -1.450  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.706  -1.917   1.258  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.006  -3.180  -0.808  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   26
CONECT    3   31   32   33
CONECT    4    5
CONECT    5    6    6   24
CONECT    6    7   34
CONECT    7    8    9    9
CONECT    8   35
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   13   21   21
CONECT   13   14   14   19
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   18
CONECT   17   38
CONECT   18   19   19   39
CONECT   19   20
CONECT   20   40
CONECT   21   22   41
CONECT   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   26   42   43
CONECT   26   27   44
CONECT   27   45
END
Download

SMILES for HMDB0303339 (Lunatone)

CC1(C)OC2=CC(O)=C3C(=O)C(=COC3=C2CC1O)C1=CC=C(O)C=C1O
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INCHI for HMDB0303339 (Lunatone)

InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H18O7
Average Molecular Weight370.3527
Monoisotopic Molecular Weight370.10525293
IUPAC Name5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,4,7,9-tetraen-6-one
Traditional Name5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,4,7,9-tetraen-6-one
CAS Registry NumberNot Available
SMILES
CC1(C)OC2=CC(O)=C3C(=O)C(=COC3=C2CC1O)C1=CC=C(O)C=C1O
InChI Identifier
InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3
InChI KeyGUVOWHHQZUZCIH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassPyranoisoflavonoids
Direct ParentPyranoisoflavonoids
Alternative Parents
Substituents
  • Pyranoisoflavonoid
  • Isoflavone
  • Hydroxyisoflavonoid
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.97ALOGPS
logP3.03ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.35ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity96.48 m³·mol⁻¹ChemAxon
Polarizability37.76 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
AllCCS[M+H]+188.17632859911
AllCCS[M+H-H2O]+185.10632859911
AllCCS[M+Na]+191.8332859911
AllCCS[M+NH4]+191.01532859911
AllCCS[M-H]-189.77132859911
AllCCS[M+Na-2H]-189.55132859911
AllCCS[M+HCOO]-189.46532859911
DeepCCS[M+H]+184.0130932474
DeepCCS[M-H]-181.60930932474
DeepCCS[M-2H]-215.95330932474
DeepCCS[M+Na]+191.17130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 10V, Positive-QTOFsplash10-00di-0039000000-bc7118a2c4ea581e14a62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 20V, Positive-QTOFsplash10-0002-1096000000-9db527fc096d57dd05142016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 40V, Positive-QTOFsplash10-02u9-2396000000-1f89c2d42a2585507f252016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 10V, Negative-QTOFsplash10-014i-0019000000-3685998e36865c7705532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 20V, Negative-QTOFsplash10-06dj-9388000000-3cd81229de9e932fb0dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 40V, Negative-QTOFsplash10-0aor-5981000000-f92660544c0f78d84dd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 10V, Positive-QTOFsplash10-00di-0009000000-5c4ab31078d9ee6e451b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 20V, Positive-QTOFsplash10-0fk9-0029000000-2a94418ce934b01fd3532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 40V, Positive-QTOFsplash10-0f6t-1297000000-3fe2ddb49fa51a69607e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 10V, Negative-QTOFsplash10-014i-0009000000-6c790e6008c9401d11122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 20V, Negative-QTOFsplash10-014i-0029000000-dc72a6df934d21bc31de2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lunatone 40V, Negative-QTOFsplash10-0019-0194000000-9d7216f155df559cd3db2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB011286
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkList of generation III Pokémon
METLIN IDNot Available
PubChem Compound101602347
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available