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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:14:08 UTC

Update Date

2021-09-26 23:07:52 UTC

HMDB ID

HMDB0254089

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ligustroflavone

Description

7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. Based on a literature review very few articles have been published on 7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ligustroflavone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ligustroflavone 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

  Mrv1533004251510132D          

 51 56  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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 O   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 19 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
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0254089
     RDKit          3D
Ligustroflavone
 91 96  0  0  0  0  0  0  0  0999 V2000
   -6.4193   -5.5907   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -4.5087   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -3.5128   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -2.7051   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -1.4741   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.2984   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.0603   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.3026   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    0.5687   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    0.5524   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.3057    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.3147    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -2.1950    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -3.1691    2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0085    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -2.8412    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -3.7786    2.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277   -2.5920    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236   -1.5828    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293   -1.3570    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059   -0.2988   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338   -0.0564   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400   -0.8368   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4873   -0.5780   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886   -1.8638    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -2.1038    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.8076    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -1.0018    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -0.1726   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    1.8839    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    2.9668   -0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    3.5648    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    3.5338    0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    4.2545   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    3.3664   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    5.0812   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    6.0640   -1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    5.8306   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    7.0598    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    5.0127    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    5.5327    2.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    2.2055   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    3.4369   -0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    1.1503   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    0.6332   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -2.5527    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
M  END

  Mrv1533004251510132D          

 51 56  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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 O   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 19 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
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254089

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O18/c1-11-22(37)25(40)28(43)31(46-11)45-10-20-24(39)27(42)30(51-32-29(44)26(41)23(38)12(2)47-32)33(50-20)48-15-7-16(35)21-17(36)9-18(49-19(21)8-15)13-3-5-14(34)6-4-13/h3-9,11-12,20,22-35,37-44H,10H2,1-2H3

> <INCHI_KEY>
NULBHTHMVOCGOE-UHFFFAOYSA-N

> <FORMULA>
C33H40O18

> <MOLECULAR_WEIGHT>
724.665

> <EXACT_MASS>
724.221464448

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
71.46824549709237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.0092303176666653

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.741198914193602

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.29761907421297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489828479350486

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
166.79750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254089
     RDKit          3D
Ligustroflavone
 91 96  0  0  0  0  0  0  0  0999 V2000
   -6.4193   -5.5907   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -4.5087   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -3.5128   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -2.7051   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -1.4741   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.2984   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.0603   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.3026   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    0.5687   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    0.5524   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.3057    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.3147    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -2.1950    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -3.1691    2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0085    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -2.8412    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -3.7786    2.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277   -2.5920    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236   -1.5828    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293   -1.3570    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059   -0.2988   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338   -0.0564   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400   -0.8368   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4873   -0.5780   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886   -1.8638    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -2.1038    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.8076    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -1.0018    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -0.1726   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    1.8839    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    2.9668   -0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    3.5648    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    3.5338    0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    4.2545   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    3.3664   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    5.0812   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    6.0640   -1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    5.8306   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    7.0598    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    5.0127    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    5.5327    2.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    2.2055   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    3.4369   -0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    1.1503   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    0.6332   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -2.5527    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755   -3.4546    1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347   -2.6351    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4925   -1.4779   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158   -3.8685   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1678   -4.7542    0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633   -6.5646   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5120   -5.5068   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6174   -2.1138   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -1.3386    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -0.0304   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.2045    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.5133    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -3.8912    2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -3.2408    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    0.3551   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    0.7717   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371   -1.0143   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666   -2.5014    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576   -2.9413    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    0.6138   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    1.8240    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    3.0497    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    4.9531   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    2.9868   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    3.9246   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    2.5446   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    4.4565   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    6.9717   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    6.0276   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    7.3262    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    5.0999    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    5.2509    2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    2.4547    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    3.3196   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    1.6877   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    1.3833    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -1.5495    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -3.2266    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373   -2.7053    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3432   -0.7266    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9985   -3.5272   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8583   -5.1534   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
  4 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50  2  1  0
 44  7  1  0
 29 11  1  0
 40 32  1  0
 28 15  1  0
 26 20  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 12 61  1  0
 14 62  1  0
 18 63  1  0
 21 64  1  0
 22 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 29 69  1  0
 30 70  1  0
 32 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   44                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   11                                                       
CONECT   23   19   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30    9   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32   41                                                  
CONECT   41   40                                                            
CONECT   42   30   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    7   45                                                  
CONECT   45   44                                                            
CONECT   46    4   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0254089
HETATM    1  C1  UNL     1      -6.419  -5.591  -1.747  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.138  -4.509  -0.728  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.394  -3.513  -1.360  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.736  -2.705  -0.426  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.402  -1.474  -0.940  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.008  -1.298  -0.991  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.665   0.060  -1.581  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.324   0.303  -1.692  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.718   0.569  -0.472  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.670   0.552  -0.557  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.522  -0.306   0.066  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.109  -1.315   0.884  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.999  -2.195   1.522  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.512  -3.169   2.317  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.351  -2.008   1.294  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.276  -2.841   1.894  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.952  -3.779   2.651  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.628  -2.592   1.617  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.024  -1.583   0.800  1.00  0.00           C  
HETATM   20  C14 UNL     1       7.429  -1.357   0.540  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.806  -0.299  -0.296  1.00  0.00           C  
HETATM   22  C16 UNL     1       9.134  -0.056  -0.568  1.00  0.00           C  
HETATM   23  C17 UNL     1      10.140  -0.837  -0.034  1.00  0.00           C  
HETATM   24  O7  UNL     1      11.487  -0.578  -0.320  1.00  0.00           O  
HETATM   25  C18 UNL     1       9.789  -1.864   0.777  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.439  -2.104   1.048  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.129  -0.808   0.244  1.00  0.00           O  
HETATM   28  C20 UNL     1       3.826  -1.002   0.475  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.909  -0.173  -0.122  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.234   1.884   0.088  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.424   2.967  -0.291  1.00  0.00           O  
HETATM   32  C23 UNL     1       0.225   3.565   0.763  1.00  0.00           C  
HETATM   33  O10 UNL     1       1.588   3.534   0.584  1.00  0.00           O  
HETATM   34  C24 UNL     1       2.045   4.254  -0.485  1.00  0.00           C  
HETATM   35  C25 UNL     1       2.785   3.366  -1.487  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.037   5.081  -1.209  1.00  0.00           C  
HETATM   37  O11 UNL     1       1.703   6.064  -1.976  1.00  0.00           O  
HETATM   38  C27 UNL     1       0.104   5.831  -0.282  1.00  0.00           C  
HETATM   39  O12 UNL     1       0.673   7.060   0.041  1.00  0.00           O  
HETATM   40  C28 UNL     1      -0.208   5.013   0.956  1.00  0.00           C  
HETATM   41  O13 UNL     1       0.549   5.533   2.002  1.00  0.00           O  
HETATM   42  C29 UNL     1      -2.641   2.205  -0.243  1.00  0.00           C  
HETATM   43  O14 UNL     1      -2.703   3.437  -0.949  1.00  0.00           O  
HETATM   44  C30 UNL     1      -3.439   1.150  -0.920  1.00  0.00           C  
HETATM   45  O15 UNL     1      -4.432   0.633  -0.052  1.00  0.00           O  
HETATM   46  C31 UNL     1      -5.546  -2.553   0.832  1.00  0.00           C  
HETATM   47  O16 UNL     1      -5.175  -3.455   1.828  1.00  0.00           O  
HETATM   48  C32 UNL     1      -7.035  -2.635   0.551  1.00  0.00           C  
HETATM   49  O17 UNL     1      -7.492  -1.478  -0.079  1.00  0.00           O  
HETATM   50  C33 UNL     1      -7.416  -3.868  -0.232  1.00  0.00           C  
HETATM   51  O18 UNL     1      -8.168  -4.754   0.540  1.00  0.00           O  
HETATM   52  H1  UNL     1      -6.263  -6.565  -1.285  1.00  0.00           H  
HETATM   53  H2  UNL     1      -7.512  -5.507  -1.999  1.00  0.00           H  
HETATM   54  H3  UNL     1      -5.899  -5.428  -2.709  1.00  0.00           H  
HETATM   55  H4  UNL     1      -5.583  -4.945   0.099  1.00  0.00           H  
HETATM   56  H5  UNL     1      -3.805  -3.243  -0.170  1.00  0.00           H  
HETATM   57  H6  UNL     1      -2.617  -2.114  -1.627  1.00  0.00           H  
HETATM   58  H7  UNL     1      -2.656  -1.339   0.052  1.00  0.00           H  
HETATM   59  H8  UNL     1      -3.035  -0.030  -2.662  1.00  0.00           H  
HETATM   60  H9  UNL     1      -1.049  -0.205   0.241  1.00  0.00           H  
HETATM   61  H10 UNL     1       0.063  -1.513   1.102  1.00  0.00           H  
HETATM   62  H11 UNL     1       1.798  -3.891   2.867  1.00  0.00           H  
HETATM   63  H12 UNL     1       6.325  -3.241   2.087  1.00  0.00           H  
HETATM   64  H13 UNL     1       7.054   0.355  -0.750  1.00  0.00           H  
HETATM   65  H14 UNL     1       9.445   0.772  -1.222  1.00  0.00           H  
HETATM   66  H15 UNL     1      11.937  -1.014  -1.116  1.00  0.00           H  
HETATM   67  H16 UNL     1      10.567  -2.501   1.215  1.00  0.00           H  
HETATM   68  H17 UNL     1       8.258  -2.941   1.701  1.00  0.00           H  
HETATM   69  H18 UNL     1       3.260   0.614  -0.762  1.00  0.00           H  
HETATM   70  H19 UNL     1      -1.110   1.824   1.211  1.00  0.00           H  
HETATM   71  H20 UNL     1      -0.010   3.050   1.733  1.00  0.00           H  
HETATM   72  H21 UNL     1       2.836   4.953  -0.079  1.00  0.00           H  
HETATM   73  H22 UNL     1       3.691   2.987  -0.995  1.00  0.00           H  
HETATM   74  H23 UNL     1       3.058   3.925  -2.390  1.00  0.00           H  
HETATM   75  H24 UNL     1       2.093   2.545  -1.813  1.00  0.00           H  
HETATM   76  H25 UNL     1       0.429   4.457  -1.884  1.00  0.00           H  
HETATM   77  H26 UNL     1       1.459   6.972  -1.713  1.00  0.00           H  
HETATM   78  H27 UNL     1      -0.840   6.028  -0.821  1.00  0.00           H  
HETATM   79  H28 UNL     1       0.450   7.326   0.989  1.00  0.00           H  
HETATM   80  H29 UNL     1      -1.272   5.100   1.228  1.00  0.00           H  
HETATM   81  H30 UNL     1       0.156   5.251   2.876  1.00  0.00           H  
HETATM   82  H31 UNL     1      -3.192   2.455   0.718  1.00  0.00           H  
HETATM   83  H32 UNL     1      -2.422   3.320  -1.892  1.00  0.00           H  
HETATM   84  H33 UNL     1      -4.060   1.688  -1.707  1.00  0.00           H  
HETATM   85  H34 UNL     1      -4.901   1.383   0.401  1.00  0.00           H  
HETATM   86  H35 UNL     1      -5.348  -1.550   1.250  1.00  0.00           H  
HETATM   87  H36 UNL     1      -5.682  -3.227   2.650  1.00  0.00           H  
HETATM   88  H37 UNL     1      -7.537  -2.705   1.539  1.00  0.00           H  
HETATM   89  H38 UNL     1      -7.343  -0.727   0.546  1.00  0.00           H  
HETATM   90  H39 UNL     1      -7.998  -3.527  -1.130  1.00  0.00           H  
HETATM   91  H40 UNL     1      -8.858  -5.153  -0.057  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   50   55
CONECT    3    4
CONECT    4    5   46   56
CONECT    5    6
CONECT    6    7   57   58
CONECT    7    8   44   59
CONECT    8    9
CONECT    9   10   30   60
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   61
CONECT   13   14   15   15
CONECT   14   62
CONECT   15   16   28
CONECT   16   17   17   18
CONECT   18   19   19   63
CONECT   19   20   27
CONECT   20   21   21   26
CONECT   21   22   64
CONECT   22   23   23   65
CONECT   23   24   25
CONECT   24   66
CONECT   25   26   26   67
CONECT   26   68
CONECT   27   28
CONECT   28   29   29
CONECT   29   69
CONECT   30   31   42   70
CONECT   31   32
CONECT   32   33   40   71
CONECT   33   34
CONECT   34   35   36   72
CONECT   35   73   74   75
CONECT   36   37   38   76
CONECT   37   77
CONECT   38   39   40   78
CONECT   39   79
CONECT   40   41   80
CONECT   41   81
CONECT   42   43   44   82
CONECT   43   83
CONECT   44   45   84
CONECT   45   85
CONECT   46   47   48   86
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   90
CONECT   51   91
END

HMDB0254089
     RDKit          3D
Ligustroflavone
 91 96  0  0  0  0  0  0  0  0999 V2000
   -6.4193   -5.5907   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -4.5087   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -3.5128   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -2.7051   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -1.4741   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.2984   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.0603   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.3026   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    0.5687   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    0.5524   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.3057    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.3147    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -2.1950    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -3.1691    2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0085    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -2.8412    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -3.7786    2.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277   -2.5920    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236   -1.5828    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293   -1.3570    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059   -0.2988   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338   -0.0564   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400   -0.8368   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4873   -0.5780   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886   -1.8638    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391   -2.1038    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.8076    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2338    1.8839    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    2.9668   -0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5882    3.5338    0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    4.2545   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    3.3664   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    5.0812   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    6.0640   -1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6726    7.0598    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    5.0127    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    5.5327    2.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    2.2055   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    3.4369   -0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    1.1503   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    0.6332   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458   -2.5527    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755   -3.4546    1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4925   -1.4779   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5120   -5.5068   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7976   -3.8912    2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0542    0.3551   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    0.7717   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371   -1.0143   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666   -2.5014    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576   -2.9413    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    0.6138   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    1.8240    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    3.0497    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    4.9531   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    2.9868   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    3.9246   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    2.5446   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    4.4565   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    6.9717   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    6.0276   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    7.3262    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    5.0999    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    5.2509    2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    2.4547    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    3.3196   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    1.6877   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    1.3833    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -1.5495    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -3.2266    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373   -2.7053    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3432   -0.7266    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9985   -3.5272   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8583   -5.1534   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₈

Average Molecular Weight

724.665

Monoisotopic Molecular Weight

724.221464448

IUPAC Name

7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O18/c1-11-22(37)25(40)28(43)31(46-11)45-10-20-24(39)27(42)30(51-32-29(44)26(41)23(38)12(2)47-32)33(50-20)48-15-7-16(35)21-17(36)9-18(49-19(21)8-15)13-3-5-14(34)6-4-13/h3-9,11-12,20,22-35,37-44H,10H2,1-2H3

InChI Key

NULBHTHMVOCGOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Oligosaccharide
Neuraminic acid
Fatty acyl glycoside
N-acyl-alpha-hexosamine
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Pyran
Oxane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alkyl chloride
Alkyl halide
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Alcohol
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.11	ALOGPS
logP	-1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.8 m³·mol⁻¹	ChemAxon
Polarizability	71.47 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	252.128	30932474
DeepCCS	[M-H]-	250.303	30932474
DeepCCS	[M-2H]-	283.545	30932474
DeepCCS	[M+Na]+	257.81	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ligustroflavone	CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	6338.9	Standard polar	33892256
Ligustroflavone	CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	5662.0	Standard non polar	33892256
Ligustroflavone	CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O	6705.7	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 - Ligustroflavone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ligustroflavone GC-MS (TMS_2_15) - 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 - Ligustroflavone 10V, Positive-QTOF	splash10-00fr-0090000400-b214f3bd51c57ab84d3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ligustroflavone 20V, Positive-QTOF	splash10-00f0-0090900100-93ba74d0555d11b23c30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ligustroflavone 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ligustroflavone 10V, Negative-QTOF	splash10-00di-0000100900-31d51267ad8eb318ba87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ligustroflavone 20V, Negative-QTOF	splash10-00yi-0050700900-2254edd963384fe427e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ligustroflavone 40V, Negative-QTOF	splash10-014i-0090000100-a12604f75c1b50c07046	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

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

85137543

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 Ligustroflavone (HMDB0254089)

MOL for HMDB0254089 (Ligustroflavone)

3D MOL for HMDB0254089 (Ligustroflavone)

3D SDF for HMDB0254089 (Ligustroflavone)

3D-SDF for HMDB0254089 (Ligustroflavone)

PDB for HMDB0254089 (Ligustroflavone)

3D PDB for HMDB0254089 (Ligustroflavone)

SMILES for HMDB0254089 (Ligustroflavone)

INCHI for HMDB0254089 (Ligustroflavone)

Structure for HMDB0254089 (Ligustroflavone)

3D Structure for HMDB0254089 (Ligustroflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra