Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:23:23 UTC

Update Date

2021-09-26 23:06:14 UTC

HMDB ID

HMDB0253172

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hinokiflavone

Description

hinokiflavone belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). hinokiflavone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on hinokiflavone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hinokiflavone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hinokiflavone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241512232D          

 40 45  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 35  1  0  0  0  0
 15 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
  8 40  1  0  0  0  0
M  END

HMDB0253172
     RDKit          3D
Hinokiflavone
 58 63  0  0  0  0  0  0  0  0999 V2000
   -8.2873   -1.4686   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2490   -0.9478   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9905   -1.4399   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -0.9133   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -1.4233   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -0.8031   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -1.2591   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -2.3303   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.7996   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -2.1946   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.5596    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -3.6158    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.9043    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.8694   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -0.2628    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    0.7316   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    1.3036    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    2.3451   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251    2.8871    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601    2.3744    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9932    2.9382    2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.3302    2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865    0.8183    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    1.1373   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.5401   -2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    0.9451   -3.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.4950   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.1371   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.7812   -2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -2.9501   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -2.4935   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    0.1129    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    0.6213    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    1.7107    1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    2.2586    2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583    3.3486    2.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5286    1.7819    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5336    0.6784    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7255    0.2039    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3073    0.1308    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   -2.2819   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    0.0496    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -0.7828    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -3.9317    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -2.2197    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    2.7819   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550    3.6996   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    3.7062    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    0.9076    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.0035    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.9405   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.1723   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -3.7961   -2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -2.9904   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    2.1150    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    3.7245    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4899    2.1897    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0683   -0.4858   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  8 30  1  0
 30 31  2  0
  4 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 31  5  1  0
 40 33  1  0
 28 10  1  0
 27 14  1  0
 23 17  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
 12 44  1  0
 13 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 34 55  1  0
 36 56  1  0
 37 57  1  0
 39 58  1  0
M  END


  Mrv1533004241512232D          

 40 45  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 35  1  0  0  0  0
 15 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
  8 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253172

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC3=CC=C(C=C3)C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H

> <INCHI_KEY>
WTDHMFBJQJSTMH-UHFFFAOYSA-N

> <FORMULA>
C30H18O10

> <MOLECULAR_WEIGHT>
538.464

> <EXACT_MASS>
538.08999678

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
53.95931723740569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.243984956

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.471322726756517

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.870514316623632

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7702075098660814

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
144.02969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hinokiflavone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253172
     RDKit          3D
Hinokiflavone
 58 63  0  0  0  0  0  0  0  0999 V2000
   -8.2873   -1.4686   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2490   -0.9478   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9905   -1.4399   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -0.9133   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -1.4233   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -0.8031   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -1.2591   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -2.3303   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.7996   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -2.1946   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.5596    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -3.6158    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.9043    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.8694   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -0.2628    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    0.7316   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    1.3036    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    2.3451   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251    2.8871    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601    2.3744    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9932    2.9382    2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.3302    2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865    0.8183    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    1.1373   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.5401   -2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    0.9451   -3.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.4950   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.1371   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.7812   -2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -2.9501   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -2.4935   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    0.1129    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    0.6213    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    1.7107    1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    2.2586    2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583    3.3486    2.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5286    1.7819    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5336    0.6784    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7255    0.2039    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3073    0.1308    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   -2.2819   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    0.0496    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -0.7828    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -3.9317    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -2.2197    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    2.7819   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550    3.6996   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    3.7062    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    0.9076    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.0035    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.9405   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.1723   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -3.7961   -2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -2.9904   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    2.1150    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    3.7245    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4899    2.1897    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0683   -0.4858   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  8 30  1  0
 30 31  2  0
  4 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 31  5  1  0
 40 33  1  0
 28 10  1  0
 27 14  1  0
 23 17  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
 12 44  1  0
 13 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 34 55  1  0
 36 56  1  0
 37 57  1  0
 39 58  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      29.341  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      30.675  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      25.340  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   39                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34   23                                                       
CONECT   36   15   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   12   40                                                  
CONECT   40   39    8                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0253172
HETATM    1  O1  UNL     1      -8.287  -1.469  -0.934  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.249  -0.948  -0.470  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.990  -1.440  -0.799  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.817  -0.913  -0.324  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.492  -1.423  -0.663  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.380  -0.803  -0.117  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.115  -1.259  -0.417  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.901  -2.330  -1.256  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.389  -2.800  -1.565  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.518  -2.195  -1.030  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.094  -2.560   0.141  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.513  -3.616   0.858  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.213  -1.904   0.597  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.776  -0.869  -0.113  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.835  -0.263   0.336  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.447   0.732  -0.263  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.620   1.304   0.369  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.293   2.345  -0.220  1.00  0.00           C  
HETATM   19  C15 UNL     1       8.425   2.887   0.403  1.00  0.00           C  
HETATM   20  C16 UNL     1       8.860   2.374   1.603  1.00  0.00           C  
HETATM   21  O5  UNL     1       9.993   2.938   2.198  1.00  0.00           O  
HETATM   22  C17 UNL     1       8.196   1.330   2.206  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.086   0.818   1.570  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.905   1.137  -1.447  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.766   0.540  -2.005  1.00  0.00           C  
HETATM   26  O6  UNL     1       3.307   0.945  -3.090  1.00  0.00           O  
HETATM   27  C21 UNL     1       3.196  -0.495  -1.303  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.064  -1.137  -1.791  1.00  0.00           C  
HETATM   29  O7  UNL     1       1.479  -0.781  -2.961  1.00  0.00           O  
HETATM   30  C23 UNL     1      -2.002  -2.950  -1.802  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.293  -2.493  -1.503  1.00  0.00           C  
HETATM   32  O8  UNL     1      -4.923   0.113   0.486  1.00  0.00           O  
HETATM   33  C25 UNL     1      -6.098   0.621   0.832  1.00  0.00           C  
HETATM   34  C26 UNL     1      -6.123   1.711   1.695  1.00  0.00           C  
HETATM   35  C27 UNL     1      -7.324   2.259   2.071  1.00  0.00           C  
HETATM   36  O9  UNL     1      -7.358   3.349   2.934  1.00  0.00           O  
HETATM   37  C28 UNL     1      -8.529   1.782   1.634  1.00  0.00           C  
HETATM   38  C29 UNL     1      -8.534   0.678   0.758  1.00  0.00           C  
HETATM   39  O10 UNL     1      -9.726   0.204   0.323  1.00  0.00           O  
HETATM   40  C30 UNL     1      -7.307   0.131   0.383  1.00  0.00           C  
HETATM   41  H1  UNL     1      -5.957  -2.282  -1.466  1.00  0.00           H  
HETATM   42  H2  UNL     1      -2.521   0.050   0.553  1.00  0.00           H  
HETATM   43  H3  UNL     1      -0.228  -0.783   0.005  1.00  0.00           H  
HETATM   44  H4  UNL     1       1.900  -3.932   1.740  1.00  0.00           H  
HETATM   45  H5  UNL     1       3.660  -2.220   1.548  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.989   2.782  -1.164  1.00  0.00           H  
HETATM   47  H7  UNL     1       8.955   3.700  -0.051  1.00  0.00           H  
HETATM   48  H8  UNL     1       9.933   3.706   2.840  1.00  0.00           H  
HETATM   49  H9  UNL     1       8.513   0.908   3.146  1.00  0.00           H  
HETATM   50  H10 UNL     1       6.572  -0.003   2.054  1.00  0.00           H  
HETATM   51  H11 UNL     1       5.355   1.940  -1.983  1.00  0.00           H  
HETATM   52  H12 UNL     1       1.558  -0.172  -3.679  1.00  0.00           H  
HETATM   53  H13 UNL     1      -1.892  -3.796  -2.468  1.00  0.00           H  
HETATM   54  H14 UNL     1      -4.147  -2.990  -1.939  1.00  0.00           H  
HETATM   55  H15 UNL     1      -5.169   2.115   2.063  1.00  0.00           H  
HETATM   56  H16 UNL     1      -6.487   3.724   3.275  1.00  0.00           H  
HETATM   57  H17 UNL     1      -9.490   2.190   1.910  1.00  0.00           H  
HETATM   58  H18 UNL     1     -10.068  -0.486  -0.242  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   40
CONECT    3    4    4   41
CONECT    4    5   32
CONECT    5    6    6   31
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   30
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   13
CONECT   12   44
CONECT   13   14   14   45
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   24   24
CONECT   17   18   18   23
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   21   22
CONECT   21   48
CONECT   22   23   23   49
CONECT   23   50
CONECT   24   25   51
CONECT   25   26   26   27
CONECT   27   28   28
CONECT   28   29
CONECT   29   52
CONECT   30   31   31   53
CONECT   31   54
CONECT   32   33
CONECT   33   34   34   40
CONECT   34   35   55
CONECT   35   36   37   37
CONECT   36   56
CONECT   37   38   57
CONECT   38   39   40   40
CONECT   39   58
END

HMDB0253172
     RDKit          3D
Hinokiflavone
 58 63  0  0  0  0  0  0  0  0999 V2000
   -8.2873   -1.4686   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2490   -0.9478   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9905   -1.4399   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -0.9133   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -1.4233   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -0.8031   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -1.2591   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -2.3303   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.7996   -1.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -2.1946   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.5596    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -3.6158    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.9043    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.8694   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -0.2628    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    0.7316   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    1.3036    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    2.3451   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251    2.8871    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601    2.3744    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9932    2.9382    2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.3302    2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865    0.8183    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    1.1373   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.5401   -2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    0.9451   -3.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.4950   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.1371   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.7812   -2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -2.9501   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -2.4935   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    0.1129    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    0.6213    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    1.7107    1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    2.2586    2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583    3.3486    2.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5286    1.7819    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5336    0.6784    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7255    0.2039    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3073    0.1308    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   -2.2819   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    0.0496    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -0.7828    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -3.9317    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -2.2197    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    2.7819   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550    3.6996   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    3.7062    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    0.9076    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.0035    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.9405   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.1723   -3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -3.7961   -2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -2.9904   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    2.1150    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    3.7245    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4899    2.1897    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0683   -0.4858   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  8 30  1  0
 30 31  2  0
  4 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 31  5  1  0
 40 33  1  0
 28 10  1  0
 27 14  1  0
 23 17  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
 12 44  1  0
 13 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 34 55  1  0
 36 56  1  0
 37 57  1  0
 39 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4',6''-O-Biapigenin	ChEBI

Chemical Formula

C₃₀H₁₈O₁₀

Average Molecular Weight

538.464

Monoisotopic Molecular Weight

538.08999678

IUPAC Name

6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

hinokiflavone

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC3=CC=C(C=C3)C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=C(O)C=C2O1

InChI Identifier

InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H

InChI Key

WTDHMFBJQJSTMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Diaryl ether
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:5721 )
biflavonoid (CHEBI:5721 )
hydroxyflavone (CHEBI:5721 )
Biflavonoids and polyflavonoids (C10057 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.94	ALOGPS
logP	5.24	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	144.03 m³·mol⁻¹	ChemAxon
Polarizability	53.96 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	220.056	30932474
DeepCCS	[M-H]-	217.798	30932474
DeepCCS	[M-2H]-	251.038	30932474
DeepCCS	[M+Na]+	225.967	30932474
AllCCS	[M+H]+	224.6	32859911
AllCCS	[M+H-H2O]+	222.8	32859911
AllCCS	[M+NH4]+	226.2	32859911
AllCCS	[M+Na]+	226.7	32859911
AllCCS	[M-H]-	205.9	32859911
AllCCS	[M+Na-2H]-	205.9	32859911
AllCCS	[M+HCOO]-	206.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hinokiflavone	OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC3=CC=C(C=C3)C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=C(O)C=C2O1	7875.5	Standard polar	33892256
Hinokiflavone	OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC3=CC=C(C=C3)C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=C(O)C=C2O1	4906.8	Standard non polar	33892256
Hinokiflavone	OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC3=CC=C(C=C3)C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=C(O)C=C2O1	5867.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hinokiflavone GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hinokiflavone 10V, Positive-QTOF	splash10-000i-0000090000-e585311787383e115ae3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hinokiflavone 20V, Positive-QTOF	splash10-000i-0000090000-e585311787383e115ae3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hinokiflavone 40V, Positive-QTOF	splash10-0uy0-0900140000-7fd57b7ba7b5c01edf3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hinokiflavone 10V, Negative-QTOF	splash10-000i-0000090000-ee8ea5ed29a653749261	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hinokiflavone 20V, Negative-QTOF	splash10-000i-0000090000-3ef34f7c4bcfb12f1a20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hinokiflavone 40V, Negative-QTOF	splash10-0fb9-0401920000-5d7ab38a3f439533a9cb	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00001049

Chemspider ID

4444946

KEGG Compound ID

C10057

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

5721

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1395831

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Hinokiflavone (HMDB0253172)

MOL for HMDB0253172 (Hinokiflavone)

3D MOL for HMDB0253172 (Hinokiflavone)

3D SDF for HMDB0253172 (Hinokiflavone)

3D-SDF for HMDB0253172 (Hinokiflavone)

PDB for HMDB0253172 (Hinokiflavone)

3D PDB for HMDB0253172 (Hinokiflavone)

SMILES for HMDB0253172 (Hinokiflavone)

INCHI for HMDB0253172 (Hinokiflavone)

Structure for HMDB0253172 (Hinokiflavone)

3D Structure for HMDB0253172 (Hinokiflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra