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Showing metabocard for Davallialactone (HMDB0250883)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:02:20 UTC
Update Date2021-09-26 23:02:35 UTC
HMDB IDHMDB0250883
Secondary Accession NumbersNone
Metabolite Identification
Common NameDavallialactone
DescriptionDavallialactone belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review a significant number of articles have been published on Davallialactone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Davallialactone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Davallialactone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250883 (Davallialactone)

  Mrv1652309112110022D          

 34 37  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -7.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 20  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250883 (Davallialactone)

HMDB0250883
     RDKit          3D
Davallialactone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -6.4788   -2.5740   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -2.1927   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -3.0151   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -2.6245   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -3.4952   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644   -1.1422   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -0.9909   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.3652   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -1.8595   -2.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -1.2318   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -0.7468   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -0.6275   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -0.1712    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    0.0017    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251   -0.3178   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174   -0.1670   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3137    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153    0.4835    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379    0.6382    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9638    1.1258    2.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    0.4835    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.4037    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -0.5142    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.1410    1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -0.5618    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.8962    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    1.6796   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    3.0696   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    3.6359    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    5.0204    0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    2.8738    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    3.4697    2.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    1.5067    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -1.0479    0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596   -3.6404   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -2.3702    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451   -1.9038   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -3.9381   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.7419   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -1.9525   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -1.5265   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.9163   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.1149    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102   -0.7059   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124   -0.4275   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256    0.8375    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    1.3862    3.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    0.7382    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.8797    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    1.2430   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    3.6742   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    5.6234   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    4.4786    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    0.8987    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34  2  1  0
 23  7  1  0
 33 26  1  0
 21 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  6 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 32 53  1  0
 33 54  1  0
M  END
Download

3D SDF for HMDB0250883 (Davallialactone)

  Mrv1652309112110022D          

 34 37  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -7.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 20  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250883

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)C(C(O1)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(OC1=O)C=CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3

> <INCHI_KEY>
KYFXISLAEBFZFO-UHFFFAOYSA-N

> <FORMULA>
C25H20O9

> <MOLECULAR_WEIGHT>
464.426

> <EXACT_MASS>
464.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8112714223297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2'-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-6'-methyl-3',4'-dihydro-2H,2'H-[3,3'-bipyran]-2,4'-dione

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.0779837906666665

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.932705160791008

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.806619050118965

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7956141511232415

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
125.65409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-6'-methyl-2',3'-dihydro-[3,3'-bipyran]-2,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250883 (Davallialactone)

HMDB0250883
     RDKit          3D
Davallialactone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -6.4788   -2.5740   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -2.1927   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -3.0151   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -2.6245   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -3.4952   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644   -1.1422   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -0.9909   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.3652   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -1.8595   -2.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -1.2318   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -0.7468   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -0.6275   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -0.1712    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    0.0017    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251   -0.3178   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174   -0.1670   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3137    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153    0.4835    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379    0.6382    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9638    1.1258    2.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    0.4835    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.4037    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -0.5142    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.1410    1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -0.5618    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.8962    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    1.6796   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    3.0696   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    3.6359    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    5.0204    0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    2.8738    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    3.4697    2.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    1.5067    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -1.0479    0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596   -3.6404   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -2.3702    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451   -1.9038   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -3.9381   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.7419   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -1.9525   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -1.5265   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.9163   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.1149    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102   -0.7059   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124   -0.4275   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256    0.8375    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    1.3862    3.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    0.7382    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.8797    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    1.2430   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    3.6742   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    5.6234   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    4.4786    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    0.8987    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34  2  1  0
 23  7  1  0
 33 26  1  0
 21 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  6 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 32 53  1  0
 33 54  1  0
M  END
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PDB for HMDB0250883 (Davallialactone)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.533 -14.791   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17    6   18   22                                                  
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34   18                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END
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3D PDB for HMDB0250883 (Davallialactone)

COMPND    HMDB0250883
HETATM    1  C1  UNL     1      -6.479  -2.574  -0.123  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.013  -2.193  -0.112  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.141  -3.015  -0.680  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.742  -2.625  -0.655  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.851  -3.495  -0.653  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.464  -1.142  -0.632  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.018  -0.991  -0.657  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.342  -1.365  -1.801  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.019  -1.860  -2.908  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.043  -1.232  -1.814  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.747  -0.747  -0.740  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.220  -0.627  -0.814  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.897  -0.171   0.214  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.329   0.002   0.292  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.125  -0.318  -0.778  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.517  -0.167  -0.745  1.00  0.00           C  
HETATM   17  C15 UNL     1       8.130   0.314   0.382  1.00  0.00           C  
HETATM   18  O3  UNL     1       9.515   0.483   0.468  1.00  0.00           O  
HETATM   19  C16 UNL     1       7.338   0.638   1.465  1.00  0.00           C  
HETATM   20  O4  UNL     1       7.964   1.126   2.607  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.967   0.483   1.416  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.073  -0.404   0.323  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.254  -0.514   0.380  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.744  -0.141   1.474  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.220  -0.562   0.493  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.348   0.896   0.481  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.643   1.680  -0.387  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.771   3.070  -0.386  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.635   3.636   0.524  1.00  0.00           C  
HETATM   30  O7  UNL     1      -3.782   5.020   0.549  1.00  0.00           O  
HETATM   31  C24 UNL     1      -4.360   2.874   1.413  1.00  0.00           C  
HETATM   32  O8  UNL     1      -5.238   3.470   2.334  1.00  0.00           O  
HETATM   33  C25 UNL     1      -4.200   1.507   1.373  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.568  -1.048   0.455  1.00  0.00           O  
HETATM   35  H1  UNL     1      -6.560  -3.640  -0.353  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.930  -2.370   0.870  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.945  -1.904  -0.873  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.464  -3.938  -1.140  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.904  -0.742  -1.570  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.013  -1.952  -2.902  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.576  -1.527  -2.714  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.735  -0.916  -1.715  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.334   0.115   1.119  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.710  -0.706  -1.708  1.00  0.00           H  
HETATM   45  H11 UNL     1       8.112  -0.427  -1.604  1.00  0.00           H  
HETATM   46  H12 UNL     1       9.926   0.838   1.308  1.00  0.00           H  
HETATM   47  H13 UNL     1       7.469   1.386   3.441  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.353   0.738   2.264  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.873  -0.880   1.509  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.983   1.243  -1.088  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.218   3.674  -1.066  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.274   5.623  -0.080  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.317   4.479   2.321  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.766   0.899   2.068  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   34
CONECT    3    4   38
CONECT    4    5    5    6
CONECT    6    7   25   39
CONECT    7    8    8   23
CONECT    8    9   10
CONECT    9   40
CONECT   10   11   11   41
CONECT   11   12   22
CONECT   12   13   13   42
CONECT   13   14   43
CONECT   14   15   15   21
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   19
CONECT   18   46
CONECT   19   20   21   21
CONECT   20   47
CONECT   21   48
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   34   49
CONECT   26   27   27   33
CONECT   27   28   50
CONECT   28   29   29   51
CONECT   29   30   31
CONECT   30   52
CONECT   31   32   33   33
CONECT   32   53
CONECT   33   54
END
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SMILES for HMDB0250883 (Davallialactone)

CC1=CC(=O)C(C(O1)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(OC1=O)C=CC1=CC(O)=C(O)C=C1
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INCHI for HMDB0250883 (Davallialactone)

InChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC25H20O9
Average Molecular Weight464.426
Monoisotopic Molecular Weight464.110732224
IUPAC Name2'-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-6'-methyl-3',4'-dihydro-2H,2'H-[3,3'-bipyran]-2,4'-dione
Traditional Name2'-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-6'-methyl-2',3'-dihydro-[3,3'-bipyran]-2,4'-dione
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)C(C(O1)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(OC1=O)C=CC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3
InChI KeyKYFXISLAEBFZFO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Dihydropyranone
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Heteroaromatic compound
  • Vinylogous ester
  • Vinylogous acid
  • Ketone
  • Lactone
  • Cyclic ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00024211
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDavallialactone
METLIN IDNot Available
PubChem Compound76182962
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]