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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:02:19 UTC

Update Date

2021-09-26 23:05:47 UTC

HMDB ID

HMDB0252898

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gnetin C

Description

Gnetin C belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review a significant number of articles have been published on Gnetin C. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gnetin c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gnetin C 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


  Mrv1652309112113022D          

 34 38  0  0  0  0            999 V2000
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  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  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  2  0  0  0  0
  9 32  1  0  0  0  0
 31 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END

HMDB0252898
     RDKit          3D
Gnetin C
 56 60  0  0  0  0  0  0  0  0999 V2000
    9.5840    0.3841    0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915    0.2426    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703    0.6612   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.5098   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.0382    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.1824    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.1714   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    0.0018    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.5451    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.6580    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -1.2213    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.2535    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.2931   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    0.4247   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.6322   -1.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    0.6495   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    2.0021   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    2.9205   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    4.1698    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    4.5440    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    5.8104    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    3.6623   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    2.4079   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.2863    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -1.6686   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -2.5210    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -3.8196    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -4.6595    1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -4.2156   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -3.4119   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -3.8367   -3.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -2.1337   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979   -0.4539    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611   -0.3112    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -0.4007   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    1.0950   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    0.8603   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -0.6248    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.6214   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.8864    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -1.3684    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    0.8602   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    0.2074   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    2.6331    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    4.8981    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    6.5442   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    3.9115   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    1.6696   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    0.0886    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -2.1874    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -4.6701    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -5.2243   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -4.2849   -3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -1.4789   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935   -0.8976    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279   -0.6370    2.2924 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
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 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  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 14  8  1  0
 23 17  1  0
 32 25  1  0
 24 12  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv1652309112113022D          

 34 38  0  0  0  0            999 V2000
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  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  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  2  0  0  0  0
  9 32  1  0  0  0  0
 31 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252898

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=CC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H

> <INCHI_KEY>
KVGHRSAHESCTFR-UHFFFAOYSA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.478

> <EXACT_MASS>
454.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.843479608607595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.960494469999999

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.242662882534418

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.800320297269247

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904469462788169

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
130.0395

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252898
     RDKit          3D
Gnetin C
 56 60  0  0  0  0  0  0  0  0999 V2000
    9.5840    0.3841    0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915    0.2426    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703    0.6612   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.5098   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.0382    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.1824    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.1714   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    0.0018    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.5451    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.6580    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -1.2213    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.2535    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.2931   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    0.4247   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.6322   -1.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    0.6495   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    2.0021   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    2.9205   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    4.1698    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    4.5440    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    5.8104    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    3.6623   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    2.4079   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.2863    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -1.6686   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -2.5210    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -3.8196    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -4.6595    1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -4.2156   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -3.4119   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -3.8367   -3.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -2.1337   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979   -0.4539    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611   -0.3112    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -0.4007   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    1.0950   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    0.8603   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -0.6248    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.6214   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.8864    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -1.3684    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    0.8602   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    0.2074   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    2.6331    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    4.8981    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    6.5442   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    3.9115   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    1.6696   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    0.0886    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -2.1874    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -4.6701    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -5.2243   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -4.2849   -3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -1.4789   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935   -0.8976    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279   -0.6370    2.2924 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
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 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  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 14  8  1  0
 23 17  1  0
 32 25  1  0
 24 12  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

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       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.533   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.533  -0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.199  -1.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.023   4.177   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.483   4.177   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.250   5.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.726   7.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.696   8.483   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.189   8.162   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.287   6.698   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.841   9.307   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.232   7.658   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.866  -1.007   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   13   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   25                                                            
CONECT   31   12   32   33                                                  
CONECT   32   31    9                                                       
CONECT   33   31                                                            
CONECT   34    3                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0252898
HETATM    1  O1  UNL     1       9.584   0.384   0.208  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.192   0.243   0.348  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.370   0.661  -0.671  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.996   0.510  -0.507  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.461  -0.038   0.629  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.021  -0.182   0.768  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.134   0.171  -0.118  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.694   0.002   0.078  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.169  -0.545   1.215  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.218  -0.658   1.292  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.704  -1.221   2.474  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.077  -0.253   0.296  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.514   0.293  -0.835  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.848   0.425  -0.956  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.574   0.632  -1.709  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.785   0.649  -0.994  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.208   2.002  -0.576  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.347   2.921  -0.017  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.780   4.170   0.359  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.092   4.544   0.188  1.00  0.00           C  
HETATM   21  O4  UNL     1      -4.564   5.810   0.561  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.969   3.662  -0.361  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.534   2.408  -0.738  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.561  -0.286   0.174  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.003  -1.669  -0.144  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.558  -2.521   0.782  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.959  -3.820   0.453  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.518  -4.660   1.411  1.00  0.00           O  
HETATM   29  C24 UNL     1      -3.772  -4.216  -0.854  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.225  -3.412  -1.814  1.00  0.00           C  
HETATM   31  O6  UNL     1      -3.044  -3.837  -3.142  1.00  0.00           O  
HETATM   32  C26 UNL     1      -2.843  -2.134  -1.444  1.00  0.00           C  
HETATM   33  C27 UNL     1       6.298  -0.454   1.643  1.00  0.00           C  
HETATM   34  C28 UNL     1       7.661  -0.311   1.497  1.00  0.00           C  
HETATM   35  H1  UNL     1      10.091  -0.401  -0.218  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.777   1.095  -1.572  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.413   0.860  -1.347  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.648  -0.625   1.693  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.490   0.621  -1.062  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.791  -0.886   2.042  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.668  -1.368   2.693  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.260   0.860  -1.862  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.580   0.207  -1.631  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.313   2.633   0.120  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.106   4.898   0.799  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.527   6.544  -0.126  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.030   3.912  -0.519  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.197   1.670  -1.180  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.987   0.089   1.113  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.702  -2.187   1.805  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.521  -4.670   1.558  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.078  -5.224  -1.127  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.151  -4.285  -3.354  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.410  -1.479  -2.179  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.894  -0.898   2.566  1.00  0.00           H  
HETATM   56  H22 UNL     1       8.328  -0.637   2.292  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3    3   34
CONECT    3    4   36
CONECT    4    5    5   37
CONECT    5    6   33
CONECT    6    7    7   38
CONECT    7    8   39
CONECT    8    9    9   14
CONECT    9   10   40
CONECT   10   11   12   12
CONECT   11   41
CONECT   12   13   24
CONECT   13   14   14   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   24   43
CONECT   17   18   18   23
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   21   46
CONECT   22   23   23   47
CONECT   23   48
CONECT   24   25   49
CONECT   25   26   26   32
CONECT   26   27   50
CONECT   27   28   29   29
CONECT   28   51
CONECT   29   30   52
CONECT   30   31   32   32
CONECT   31   53
CONECT   32   54
CONECT   33   34   34   55
CONECT   34   56
END

HMDB0252898
     RDKit          3D
Gnetin C
 56 60  0  0  0  0  0  0  0  0999 V2000
    9.5840    0.3841    0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915    0.2426    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703    0.6612   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.5098   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.0382    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.1824    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.1714   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    0.0018    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.5451    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.6580    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -1.2213    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.2535    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.2931   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    0.4247   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.6322   -1.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    0.6495   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    2.0021   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    2.9205   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    4.1698    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    4.5440    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    5.8104    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    3.6623   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    2.4079   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.2863    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -1.6686   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -2.5210    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -3.8196    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -4.6595    1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -4.2156   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -3.4119   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -3.8367   -3.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -2.1337   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979   -0.4539    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611   -0.3112    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -0.4007   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    1.0950   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    0.8603   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -0.6248    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.6214   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.8864    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -1.3684    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    0.8602   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    0.2074   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    2.6331    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    4.8981    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    6.5442   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    3.9115   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    1.6696   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    0.0886    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -2.1874    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -4.6701    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -5.2243   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -4.2849   -3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -1.4789   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935   -0.8976    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279   -0.6370    2.2924 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
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
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 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  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 14  8  1  0
 23 17  1  0
 32 25  1  0
 24 12  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂O₆

Average Molecular Weight

454.478

Monoisotopic Molecular Weight

454.141638428

IUPAC Name

5-[4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Traditional Name

5-[4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=CC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C(O)=C2)C=C1

InChI Identifier

InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H

InChI Key

KVGHRSAHESCTFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Linear 1,7-diphenylheptane skeleton
1-phenylcoumaran
Stilbene
Coumaran
Styrene
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	4.52	ALOGPS
logP	5.96	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.04 m³·mol⁻¹	ChemAxon
Polarizability	48.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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]+	204.586	30932474
DeepCCS	[M-H]-	202.19	30932474
DeepCCS	[M-2H]-	235.073	30932474
DeepCCS	[M+Na]+	210.498	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gnetin C	OC1=CC=C(C=CC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C(O)=C2)C=C1	7785.6	Standard polar	33892256
Gnetin C	OC1=CC=C(C=CC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C(O)=C2)C=C1	4175.2	Standard non polar	33892256
Gnetin C	OC1=CC=C(C=CC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C(O)=C2)C=C1	5115.9	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 - Gnetin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fia-0105900000-340489b44d293ffa172c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnetin C GC-MS (TMS_5_1) - 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 - Gnetin C 10V, Positive-QTOF	splash10-0a4i-0000900000-6fdc03fa69f503826ef0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnetin C 20V, Positive-QTOF	splash10-0a4i-0022900000-f72aa833935e34412d00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnetin C 40V, Positive-QTOF	splash10-00ov-3239500000-19becc0ff39983ae8070	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnetin C 10V, Negative-QTOF	splash10-0udi-0000900000-f06521fa4057fc1d6ca8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnetin C 20V, Negative-QTOF	splash10-0f6t-0009800000-db18aefbef69d7ba4238	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnetin C 40V, Negative-QTOF	splash10-004j-1429400000-5e169e5a4506d4bb721d	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

C00015775

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73816509

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Gnetin C (HMDB0252898)

MOL for HMDB0252898 (Gnetin C)

3D MOL for HMDB0252898 (Gnetin C)

3D SDF for HMDB0252898 (Gnetin C)

3D-SDF for HMDB0252898 (Gnetin C)

PDB for HMDB0252898 (Gnetin C)

3D PDB for HMDB0252898 (Gnetin C)

SMILES for HMDB0252898 (Gnetin C)

INCHI for HMDB0252898 (Gnetin C)

Structure for HMDB0252898 (Gnetin C)

3D Structure for HMDB0252898 (Gnetin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra