Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:08:33 UTC

Update Date

2021-09-24 12:08:33 UTC

HMDB ID

HMDB0304750

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Viniferin-alpha

Description

(+)-alpha-viniferin, also known as α-viniferin, belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety (+)-alpha-viniferin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (+)-alpha-viniferin.

Structure

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

Viniferin-alpha
  Mrv1652304022019552D          

 54 63  0  0  0  0            999 V2000
    7.3341    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160    1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579    1.2993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3339    1.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8496    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0166   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   -0.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0598   -1.4816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8651   -1.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834    0.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1673    0.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8707   -0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1431    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6704    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4817    1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7668    2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2344    3.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4250    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838   -2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557   -3.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0684   -3.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333   -2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908    3.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5788    2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -4.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4448    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410    0.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 10  1  0  0  0  0
 25  1  1  0  0  0  0
 28 29  2  0  0  0  0
  9 21  1  0  0  0  0
 29 30  1  0  0  0  0
 16  5  1  0  0  0  0
 30 31  2  0  0  0  0
  1 15  1  0  0  0  0
 31 32  1  0  0  0  0
 14  2  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 17 28  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 34 35  2  0  0  0  0
  4  1  2  0  0  0  0
 35 36  1  0  0  0  0
  5 20  1  0  0  0  0
 36 37  2  0  0  0  0
 19  6  1  0  0  0  0
 37 38  1  0  0  0  0
  6  7  2  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 22 34  1  1  0  0  0
  7  8  1  0  0  0  0
  8  5  2  0  0  0  0
 40 41  2  0  0  0  0
  9 24  1  0  0  0  0
 41 42  1  0  0  0  0
 24 10  2  0  0  0  0
 42 43  2  0  0  0  0
 10 11  1  0  0  0  0
 43 44  1  0  0  0  0
 11 12  2  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 26 40  1  6  0  0  0
 12 13  1  0  0  0  0
 43 46  1  0  0  0  0
 13  9  2  0  0  0  0
 31 47  1  0  0  0  0
 14 15  2  0  0  0  0
 37 48  1  0  0  0  0
 15 16  1  0  0  0  0
  3 49  1  0  0  0  0
 16 17  1  0  0  0  0
 12 50  1  0  0  0  0
 17 18  1  0  0  0  0
  7 51  1  0  0  0  0
 18 14  1  0  0  0  0
 16 52  1  1  0  0  0
 19 20  2  0  0  0  0
 21 53  1  1  0  0  0
 20 21  1  0  0  0  0
 25 54  1  6  0  0  0
M  END

HMDB0304750
     RDKit          3D
Viniferin-alpha
 81 90  0  0  0  0  0  0  0  0999 V2000
    6.0114    3.7686   -0.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635    2.5299   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    2.3596   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    1.1337   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.0938   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.2258   -0.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4978   -1.6345    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -0.6622    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.0613    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.8884    2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    1.5101    4.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2166    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.6084    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001   -0.3127    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -1.1468   -0.7921 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3713   -2.5242   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -3.5922   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -4.9218   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -5.9942   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -5.2052   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -4.0988   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -2.8466   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -1.8536   -0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0098   -0.8927   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.3709   -2.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.5009   -3.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.9692   -5.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.8313   -3.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    1.2618   -2.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.3914   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.1342   -0.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1659    2.5722   -0.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2356    3.4961   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    4.6927   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    5.5846   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    5.3682    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    6.2919    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800    4.2206    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    3.3031    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    2.5051   -1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -2.7035   -0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1941   -2.4530    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.3990    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -1.2095    2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -2.1381    2.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9899   -1.9955    3.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -3.2297    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -3.3829    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -4.0332   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    0.2951   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    1.4825   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    3.8907   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.2124   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.0668   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -1.9734   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -0.3307    3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.3748    4.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.9709    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -0.7010   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -3.5311   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -6.3902   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -6.1651   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -1.2713    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -2.3990   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -0.9450   -5.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.4588   -4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    1.1029    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.9730   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    4.8717   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    6.5126   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341    6.0893    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319    4.0490    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    2.4437    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -2.6270   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.6593    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -0.3477    3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331   -2.6866    4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380   -3.9365    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -4.2542    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -0.5421    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    1.5622    0.4796 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  1  0
  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 32 40  1  0
 23 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 41 49  1  0
  5 50  1  0
 50 51  2  0
 51  2  1  0
 15  6  1  0
 22 16  1  0
 30 24  1  0
 39 33  1  0
 48 42  1  0
 14  8  1  0
 49 21  1  0
 31 13  1  0
 40 29  1  0
  1 52  1  0
  3 53  1  0
  4 54  1  0
  6 55  1  6
  9 56  1  0
 11 57  1  0
 12 58  1  0
 15 59  1  6
 17 60  1  0
 19 61  1  0
 20 62  1  0
 23 63  1  1
 25 64  1  0
 27 65  1  0
 28 66  1  0
 31 67  1  1
 32 68  1  1
 34 69  1  0
 35 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 41 74  1  6
 43 75  1  0
 44 76  1  0
 46 77  1  0
 47 78  1  0
 48 79  1  0
 50 80  1  0
 51 81  1  0
M  END

Viniferin-alpha
  Mrv1652304022019552D          

 54 63  0  0  0  0            999 V2000
    7.3341    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160    1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579    1.2993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3339    1.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8496    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0166   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   -0.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0598   -1.4816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8651   -1.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834    0.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1673    0.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8707   -0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1431    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6704    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4817    1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7668    2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2344    3.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4250    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838   -2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557   -3.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0684   -3.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333   -2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908    3.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5788    2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -4.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4448    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410    0.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 10  1  0  0  0  0
 25  1  1  0  0  0  0
 28 29  2  0  0  0  0
  9 21  1  0  0  0  0
 29 30  1  0  0  0  0
 16  5  1  0  0  0  0
 30 31  2  0  0  0  0
  1 15  1  0  0  0  0
 31 32  1  0  0  0  0
 14  2  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 17 28  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 34 35  2  0  0  0  0
  4  1  2  0  0  0  0
 35 36  1  0  0  0  0
  5 20  1  0  0  0  0
 36 37  2  0  0  0  0
 19  6  1  0  0  0  0
 37 38  1  0  0  0  0
  6  7  2  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 22 34  1  1  0  0  0
  7  8  1  0  0  0  0
  8  5  2  0  0  0  0
 40 41  2  0  0  0  0
  9 24  1  0  0  0  0
 41 42  1  0  0  0  0
 24 10  2  0  0  0  0
 42 43  2  0  0  0  0
 10 11  1  0  0  0  0
 43 44  1  0  0  0  0
 11 12  2  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 26 40  1  6  0  0  0
 12 13  1  0  0  0  0
 43 46  1  0  0  0  0
 13  9  2  0  0  0  0
 31 47  1  0  0  0  0
 14 15  2  0  0  0  0
 37 48  1  0  0  0  0
 15 16  1  0  0  0  0
  3 49  1  0  0  0  0
 16 17  1  0  0  0  0
 12 50  1  0  0  0  0
 17 18  1  0  0  0  0
  7 51  1  0  0  0  0
 18 14  1  0  0  0  0
 16 52  1  1  0  0  0
 19 20  2  0  0  0  0
 21 53  1  1  0  0  0
 20 21  1  0  0  0  0
 25 54  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304750

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12[C@@H](OC3=C1C(=CC(O)=C3)[C@]1([H])[C@H](OC3=C1C(=CC(O)=C3)[C@@]1([H])[C@@H](OC3=C1C2=CC(O)=C3)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1

> <INCHI_KEY>
KUTVNHOAKHJJFL-ZSIJVUTGSA-N

> <FORMULA>
C42H30O9

> <MOLECULAR_WEIGHT>
678.693

> <EXACT_MASS>
678.188982546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
70.43788094208413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
7.674310751

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.074977315165512

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.694048875370495

> <JCHEM_PKA_STRONGEST_BASIC>
-4.603864783481487

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
187.752

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304750
     RDKit          3D
Viniferin-alpha
 81 90  0  0  0  0  0  0  0  0999 V2000
    6.0114    3.7686   -0.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635    2.5299   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    2.3596   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    1.1337   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.0938   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.2258   -0.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4978   -1.6345    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -0.6622    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.0613    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.8884    2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    1.5101    4.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2166    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.6084    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001   -0.3127    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -1.1468   -0.7921 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3713   -2.5242   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -3.5922   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -4.9218   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -5.9942   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -5.2052   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -4.0988   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -2.8466   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -1.8536   -0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0098   -0.8927   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.3709   -2.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.5009   -3.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.9692   -5.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.8313   -3.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    1.2618   -2.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.3914   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.1342   -0.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1659    2.5722   -0.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2356    3.4961   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    4.6927   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    5.5846   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    5.3682    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    6.2919    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800    4.2206    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    3.3031    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    2.5051   -1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -2.7035   -0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1941   -2.4530    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.3990    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -1.2095    2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -2.1381    2.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9899   -1.9955    3.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -3.2297    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -3.3829    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -4.0332   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    0.2951   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    1.4825   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    3.8907   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.2124   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.0668   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -1.9734   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -0.3307    3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.3748    4.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.9709    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -0.7010   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -3.5311   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -6.3902   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -6.1651   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -1.2713    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -2.3990   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -0.9450   -5.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.4588   -4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    1.1029    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.9730   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    4.8717   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    6.5126   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341    6.0893    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319    4.0490    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    2.4437    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -2.6270   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.6593    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -0.3477    3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331   -2.6866    4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380   -3.9365    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -4.2542    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -0.5421    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    1.5622    0.4796 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  1  0
  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 32 40  1  0
 23 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 41 49  1  0
  5 50  1  0
 50 51  2  0
 51  2  1  0
 15  6  1  0
 22 16  1  0
 30 24  1  0
 39 33  1  0
 48 42  1  0
 14  8  1  0
 49 21  1  0
 31 13  1  0
 40 29  1  0
  1 52  1  0
  3 53  1  0
  4 54  1  0
  6 55  1  6
  9 56  1  0
 11 57  1  0
 12 58  1  0
 15 59  1  6
 17 60  1  0
 19 61  1  0
 20 62  1  0
 23 63  1  1
 25 64  1  0
 27 65  1  0
 28 66  1  0
 31 67  1  1
 32 68  1  1
 34 69  1  0
 35 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 41 74  1  6
 43 75  1  0
 44 76  1  0
 46 77  1  0
 47 78  1  0
 48 79  1  0
 50 80  1  0
 51 81  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Viniferin-alpha                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      13.690   2.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.684   5.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.331   4.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.331   2.886   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.350   1.281   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.031  -0.261   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.031   1.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.697   2.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.751  -1.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.068  -1.603   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.068  -3.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.431  -3.937   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.751  -3.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.065   4.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.036   2.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.535   2.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.423   3.667   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.519   4.901   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.698  -1.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.350  -0.277   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.239  -1.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.912  -2.766   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.415  -2.558   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.421  -0.821   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.036   0.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.512   0.727   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.959  -0.680   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.934   3.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.918   2.740   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.433   3.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.965   4.447   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.971   5.632   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.460   5.364   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.416  -4.210   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.903  -4.501   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.402  -5.954   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.411  -7.117   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.928  -6.818   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.422  -5.365   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.683   2.017   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.394   3.384   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.566   4.679   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.027   4.610   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.320   3.234   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.153   1.945   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.196   5.904   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      23.480   4.711   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.911  -8.572   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.998   5.221   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.468  -5.475   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      21.364   2.048   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0      15.757   1.103   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      15.461  -0.047   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      14.568   0.645   0.000  0.00  0.00           H+0
CONECT    1   25   15    4                                                  
CONECT    2   14    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    1                                                       
CONECT    5   16   20    8                                                  
CONECT    6   19    7                                                       
CONECT    7    6    8   51                                                  
CONECT    8    7    5                                                       
CONECT    9   21   24   13                                                  
CONECT   10   27   24   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   50                                                  
CONECT   13   12    9                                                       
CONECT   14    2   15   18                                                  
CONECT   15    1   14   16                                                  
CONECT   16    5   15   17   52                                             
CONECT   17   28   16   18                                                  
CONECT   18   17   14                                                       
CONECT   19   23    6   20                                                  
CONECT   20    5   19   21                                                  
CONECT   21   22    9   53   20                                             
CONECT   22   21   23   34                                                  
CONECT   23   22   19                                                       
CONECT   24   25    9   10                                                  
CONECT   25   24   26    1   54                                             
CONECT   26   25   27   40                                                  
CONECT   27   26   10                                                       
CONECT   28   29   33   17                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   35   39   22                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   41   45   26                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   43                                                            
CONECT   47   31                                                            
CONECT   48   37                                                            
CONECT   49    3                                                            
CONECT   50   12                                                            
CONECT   51    7                                                            
CONECT   52   16                                                            
CONECT   53   21                                                            
CONECT   54   25                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  126    0
END

COMPND    HMDB0304750
HETATM    1  O1  UNL     1       6.011   3.769  -0.776  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.364   2.530  -0.774  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.181   2.360  -1.453  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.534   1.134  -1.451  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.088   0.094  -0.764  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.458  -1.226  -0.730  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.498  -1.634   0.677  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.700  -0.662   1.299  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.783  -0.061   2.565  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.846   0.888   2.905  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.896   1.510   4.163  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.865   1.217   2.002  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.786   0.608   0.730  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.700  -0.313   0.413  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.901  -1.147  -0.792  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.371  -2.524  -0.634  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.231  -3.592  -0.650  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.771  -4.922  -0.544  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.659  -5.994  -0.562  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.444  -5.205  -0.422  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.459  -4.099  -0.402  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.042  -2.847  -0.505  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.074  -1.854  -0.397  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.010  -0.893  -1.520  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.298  -1.371  -2.792  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.205  -0.501  -3.870  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.493  -0.969  -5.141  1.00  0.00           O  
HETATM   28  C23 UNL     1      -0.824   0.831  -3.648  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.548   1.262  -2.363  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.644   0.391  -1.296  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.336   1.134  -0.097  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.166   2.572  -0.481  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.236   3.496  -0.061  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.437   4.693  -0.780  1.00  0.00           C  
HETATM   35  C30 UNL     1      -2.416   5.585  -0.428  1.00  0.00           C  
HETATM   36  C31 UNL     1      -3.254   5.368   0.640  1.00  0.00           C  
HETATM   37  O6  UNL     1      -4.249   6.292   0.985  1.00  0.00           O  
HETATM   38  C32 UNL     1      -3.080   4.221   1.353  1.00  0.00           C  
HETATM   39  C33 UNL     1      -2.080   3.303   0.997  1.00  0.00           C  
HETATM   40  O7  UNL     1      -0.160   2.505  -1.914  1.00  0.00           O  
HETATM   41  C34 UNL     1      -2.249  -2.703  -0.279  1.00  0.00           C  
HETATM   42  C35 UNL     1      -3.194  -2.453   0.822  1.00  0.00           C  
HETATM   43  C36 UNL     1      -3.159  -1.399   1.676  1.00  0.00           C  
HETATM   44  C37 UNL     1      -4.067  -1.209   2.708  1.00  0.00           C  
HETATM   45  C38 UNL     1      -5.070  -2.138   2.892  1.00  0.00           C  
HETATM   46  O8  UNL     1      -5.990  -1.995   3.895  1.00  0.00           O  
HETATM   47  C39 UNL     1      -5.137  -3.230   2.042  1.00  0.00           C  
HETATM   48  C40 UNL     1      -4.211  -3.383   1.022  1.00  0.00           C  
HETATM   49  O9  UNL     1      -1.814  -4.033  -0.299  1.00  0.00           O  
HETATM   50  C41 UNL     1       5.271   0.295  -0.096  1.00  0.00           C  
HETATM   51  C42 UNL     1       5.941   1.483  -0.071  1.00  0.00           C  
HETATM   52  H1  UNL     1       6.882   3.891  -0.278  1.00  0.00           H  
HETATM   53  H2  UNL     1       3.757   3.212  -2.002  1.00  0.00           H  
HETATM   54  H3  UNL     1       2.608   1.067  -2.008  1.00  0.00           H  
HETATM   55  H4  UNL     1       3.897  -1.973  -1.327  1.00  0.00           H  
HETATM   56  H5  UNL     1       3.558  -0.331   3.271  1.00  0.00           H  
HETATM   57  H6  UNL     1       2.433   2.375   4.298  1.00  0.00           H  
HETATM   58  H7  UNL     1       0.166   1.971   2.325  1.00  0.00           H  
HETATM   59  H8  UNL     1       1.660  -0.701  -1.738  1.00  0.00           H  
HETATM   60  H9  UNL     1       3.288  -3.531  -0.729  1.00  0.00           H  
HETATM   61  H10 UNL     1       2.878  -6.390  -1.456  1.00  0.00           H  
HETATM   62  H11 UNL     1       0.000  -6.165  -0.341  1.00  0.00           H  
HETATM   63  H12 UNL     1      -0.818  -1.271   0.527  1.00  0.00           H  
HETATM   64  H13 UNL     1      -1.582  -2.399  -2.881  1.00  0.00           H  
HETATM   65  H14 UNL     1      -2.399  -0.945  -5.560  1.00  0.00           H  
HETATM   66  H15 UNL     1      -0.767   1.459  -4.513  1.00  0.00           H  
HETATM   67  H16 UNL     1      -1.256   1.103   0.566  1.00  0.00           H  
HETATM   68  H17 UNL     1       0.838   2.973  -0.221  1.00  0.00           H  
HETATM   69  H18 UNL     1      -0.775   4.872  -1.621  1.00  0.00           H  
HETATM   70  H19 UNL     1      -2.571   6.513  -0.984  1.00  0.00           H  
HETATM   71  H20 UNL     1      -4.834   6.089   1.770  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.732   4.049   2.189  1.00  0.00           H  
HETATM   73  H22 UNL     1      -2.046   2.444   1.642  1.00  0.00           H  
HETATM   74  H23 UNL     1      -2.875  -2.627  -1.230  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.405  -0.659   1.569  1.00  0.00           H  
HETATM   76  H25 UNL     1      -3.991  -0.348   3.357  1.00  0.00           H  
HETATM   77  H26 UNL     1      -6.733  -2.687   4.024  1.00  0.00           H  
HETATM   78  H27 UNL     1      -5.938  -3.937   2.221  1.00  0.00           H  
HETATM   79  H28 UNL     1      -4.316  -4.254   0.394  1.00  0.00           H  
HETATM   80  H29 UNL     1       5.718  -0.542   0.459  1.00  0.00           H  
HETATM   81  H30 UNL     1       6.870   1.562   0.480  1.00  0.00           H  
CONECT    1    2   52
CONECT    2    3    3   51
CONECT    3    4   53
CONECT    4    5    5   54
CONECT    5    6   50
CONECT    6    7   15   55
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   56
CONECT   10   11   12   12
CONECT   11   57
CONECT   12   13   58
CONECT   13   14   14   31
CONECT   14   15
CONECT   15   16   59
CONECT   16   17   17   22
CONECT   17   18   60
CONECT   18   19   20   20
CONECT   19   61
CONECT   20   21   62
CONECT   21   22   22   49
CONECT   22   23
CONECT   23   24   41   63
CONECT   24   25   25   30
CONECT   25   26   64
CONECT   26   27   28   28
CONECT   27   65
CONECT   28   29   66
CONECT   29   30   30   40
CONECT   30   31
CONECT   31   32   67
CONECT   32   33   40   68
CONECT   33   34   34   39
CONECT   34   35   69
CONECT   35   36   36   70
CONECT   36   37   38
CONECT   37   71
CONECT   38   39   39   72
CONECT   39   73
CONECT   41   42   49   74
CONECT   42   43   43   48
CONECT   43   44   75
CONECT   44   45   45   76
CONECT   45   46   47
CONECT   46   77
CONECT   47   48   48   78
CONECT   48   79
CONECT   50   51   51   80
CONECT   51   81
END

HMDB0304750
     RDKit          3D
Viniferin-alpha
 81 90  0  0  0  0  0  0  0  0999 V2000
    6.0114    3.7686   -0.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635    2.5299   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    2.3596   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    1.1337   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.0938   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.2258   -0.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4978   -1.6345    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -0.6622    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.0613    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.8884    2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    1.5101    4.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2166    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.6084    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001   -0.3127    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -1.1468   -0.7921 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3713   -2.5242   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -3.5922   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -4.9218   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -5.9942   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -5.2052   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -4.0988   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -2.8466   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -1.8536   -0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0098   -0.8927   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.3709   -2.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.5009   -3.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.9692   -5.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.8313   -3.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    1.2618   -2.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.3914   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.1342   -0.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1659    2.5722   -0.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2356    3.4961   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    4.6927   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    5.5846   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    5.3682    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    6.2919    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800    4.2206    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    3.3031    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    2.5051   -1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -2.7035   -0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1941   -2.4530    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.3990    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -1.2095    2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -2.1381    2.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9899   -1.9955    3.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -3.2297    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -3.3829    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -4.0332   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    0.2951   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    1.4825   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    3.8907   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.2124   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.0668   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -1.9734   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -0.3307    3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.3748    4.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.9709    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -0.7010   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -3.5311   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -6.3902   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -6.1651   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -1.2713    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -2.3990   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -0.9450   -5.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.4588   -4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    1.1029    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.9730   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    4.8717   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    6.5126   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341    6.0893    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319    4.0490    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    2.4437    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -2.6270   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.6593    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -0.3477    3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331   -2.6866    4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380   -3.9365    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -4.2542    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -0.5421    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    1.5622    0.4796 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  1  0
  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 32 40  1  0
 23 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 41 49  1  0
  5 50  1  0
 50 51  2  0
 51  2  1  0
 15  6  1  0
 22 16  1  0
 30 24  1  0
 39 33  1  0
 48 42  1  0
 14  8  1  0
 49 21  1  0
 31 13  1  0
 40 29  1  0
  1 52  1  0
  3 53  1  0
  4 54  1  0
  6 55  1  6
  9 56  1  0
 11 57  1  0
 12 58  1  0
 15 59  1  6
 17 60  1  0
 19 61  1  0
 20 62  1  0
 23 63  1  1
 25 64  1  0
 27 65  1  0
 28 66  1  0
 31 67  1  1
 32 68  1  1
 34 69  1  0
 35 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 41 74  1  6
 43 75  1  0
 44 76  1  0
 46 77  1  0
 47 78  1  0
 48 79  1  0
 50 80  1  0
 51 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha-Viniferin	ChEBI
a-Viniferin	Generator
Α-viniferin	Generator
(+)-a-Viniferin	Generator
(+)-Α-viniferin	Generator

Chemical Formula

C₄₂H₃₀O₉

Average Molecular Weight

678.693

Monoisotopic Molecular Weight

678.188982546

IUPAC Name

(2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@@H](OC3=C1C(=CC(O)=C3)[C@]1([H])[C@H](OC3=C1C(=CC(O)=C3)[C@@]1([H])[C@@H](OC3=C1C2=CC(O)=C3)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1

InChI Key

KUTVNHOAKHJJFL-ZSIJVUTGSA-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
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

1-benzofurans (CHEBI:66359 )
polyphenol (CHEBI:66359 )
macrocycle (CHEBI:66359 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304750)

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	5.91	ALOGPS
logP	7.67	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	187.75 m³·mol⁻¹	ChemAxon
Polarizability	70.44 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	257.699	32859911
AllCCS	[M+H-H2O]+	256.889	32859911
AllCCS	[M+Na]+	258.609	32859911
AllCCS	[M+NH4]+	258.411	32859911
AllCCS	[M-H]-	214.363	32859911
AllCCS	[M+Na-2H]-	215.496	32859911
AllCCS	[M+HCOO]-	216.91	32859911
DeepCCS	[M-2H]-	282.703	30932474
DeepCCS	[M+Na]+	256.704	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.8695 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.87 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2495.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	271.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	468.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1075.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	740.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	167.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1676.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	702.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1848.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	627.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	439.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	249.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	150.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 10V, Positive-QTOF	splash10-004i-0000019000-06ff19ef8698b0354373	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 20V, Positive-QTOF	splash10-004i-0100039000-42ec1647e9c28773aa5a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 40V, Positive-QTOF	splash10-0f8a-0100921000-245e3582c000da16435e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 10V, Negative-QTOF	splash10-004i-0000009000-2d1d03fa3801b124ecfc	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 20V, Negative-QTOF	splash10-004i-0000009000-bb25327bb2ac7d11f8ac	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 40V, Negative-QTOF	splash10-0006-9110154000-c9e314de03b89bae8ef5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 10V, Negative-QTOF	splash10-004i-0000009000-e70c3343b59125b55f70	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 20V, Negative-QTOF	splash10-004i-0000029000-45bad7e9319d0449c119	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 40V, Negative-QTOF	splash10-05ei-1000079000-7832fc8502ec2f2dbc7d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 10V, Positive-QTOF	splash10-004i-0000009000-f9d6e4ff2e575489a87c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 20V, Positive-QTOF	splash10-004i-0000019000-5fee1b47438034491a70	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferin-alpha 40V, Positive-QTOF	splash10-0q4v-9300077000-3c34adffb435854337eb	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB097392

KNApSAcK ID

C00015693

Chemspider ID

170167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alpha-Viniferin

METLIN ID

Not Available

PubChem Compound

196402

PDB ID

Not Available

ChEBI ID

66359

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Viniferin-alpha (HMDB0304750)

MOL for HMDB0304750 (Viniferin-alpha)

3D MOL for HMDB0304750 (Viniferin-alpha)

3D SDF for HMDB0304750 (Viniferin-alpha)

3D-SDF for HMDB0304750 (Viniferin-alpha)

PDB for HMDB0304750 (Viniferin-alpha)

3D PDB for HMDB0304750 (Viniferin-alpha)

SMILES for HMDB0304750 (Viniferin-alpha)

INCHI for HMDB0304750 (Viniferin-alpha)

Structure for HMDB0304750 (Viniferin-alpha)

3D Structure for HMDB0304750 (Viniferin-alpha)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra