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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:42:01 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037450

Secondary Accession Numbers

HMDB37450

Metabolite Identification

Common Name

Orientin 7,3'-dimethyl ether

Description

Orientin 7,3'-dimethyl ether belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on Orientin 7,3'-dimethyl ether.

Structure

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


  Mrv0541 02241220302D          

 34 37  0  0  0  0            999 V2000
    0.0000    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  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 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0037450
     RDKit          3D
Orientin 7,3'-dimethyl ether
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.2666   -0.6653   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -1.5967    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -1.5888    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -0.6722    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555   -0.6349    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    0.3636   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    1.4268   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    2.3837   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    3.3524   -2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    2.2772   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    3.2180   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    4.2473   -2.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    3.0776   -2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    2.0163   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.8759   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    2.7915   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    1.0491   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -0.0959   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    0.1903   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -1.0359   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.7819   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -0.0513   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -1.8742    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -3.1973    0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -1.4559    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -0.6216    2.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.7898    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    0.1103    1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    1.1869   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    0.3171   -0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -1.5612    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.4772    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -2.4884    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -3.4086    2.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725   -0.8366   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653   -0.7698   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    0.3821    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    0.0186   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.5066   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    4.9408   -3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449    3.8198   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    2.5653   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    3.8294   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    2.8443   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.9361   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -1.5488   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098   -1.7816   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -0.2834    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4860    0.4487   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -1.8766    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -3.5569    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -2.3881    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.7796    3.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -1.5665    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -0.0612    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -1.6106    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -3.1838    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -4.0626    3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 27 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END


  Mrv0541 02241220302D          

 34 37  0  0  0  0            999 V2000
    0.0000    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  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 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037450

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(OC)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O11/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(32-2)18(22(17)33-13)23-21(30)20(29)19(28)16(8-24)34-23/h3-7,16,19-21,23-25,27-30H,8H2,1-2H3

> <INCHI_KEY>
SFCOOUKNSXBTFD-UHFFFAOYSA-N

> <FORMULA>
C23H24O11

> <MOLECULAR_WEIGHT>
476.4301

> <EXACT_MASS>
476.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.50320443808753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.062408980999999863

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.28008162416524

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.426321984736093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192630016531

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
116.9777

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037450
     RDKit          3D
Orientin 7,3'-dimethyl ether
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.2666   -0.6653   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -1.5967    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -1.5888    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -0.6722    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555   -0.6349    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    0.3636   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    1.4268   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    2.3837   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    3.3524   -2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    2.2772   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    3.2180   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    4.2473   -2.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    3.0776   -2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    2.0163   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.8759   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    2.7915   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    1.0491   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -0.0959   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    0.1903   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -1.0359   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.7819   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -0.0513   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -1.8742    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -3.1973    0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -1.4559    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -0.6216    2.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.7898    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    0.1103    1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    1.1869   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    0.3171   -0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -1.5612    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.4772    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -2.4884    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -3.4086    2.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725   -0.8366   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653   -0.7698   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    0.3821    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    0.0186   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.5066   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    4.9408   -3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449    3.8198   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    2.5653   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    3.8294   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    2.8443   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.9361   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -1.5488   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098   -1.7816   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -0.2834    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4860    0.4487   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -1.8766    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -3.5569    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -2.3881    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.7796    3.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -1.5665    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -0.0612    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -1.6106    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -3.1838    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -4.0626    3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 27 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.332   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.332   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.666   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.666  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.333  -3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.669   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.669   5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.669   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.669  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.336  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.335  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.333   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.333  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668  -1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.336  -3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.669  -3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.669  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.336   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12    2   11   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   11   16   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27                                                       
CONECT   27    7   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   19   29   31                                                  
CONECT   31   22   30   32                                                  
CONECT   32   31                                                            
CONECT   33   16   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0037450
HETATM    1  C1  UNL     1       7.267  -0.665  -0.151  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.698  -1.597   0.749  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.334  -1.589   0.934  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.523  -0.672   0.243  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.156  -0.635   0.401  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.330   0.364  -0.296  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.920   1.427  -0.965  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.186   2.384  -1.624  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.717   3.352  -2.235  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.816   2.277  -1.615  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.030   3.218  -2.272  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.685   4.247  -2.916  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.332   3.078  -2.246  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.877   2.016  -1.577  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.265   1.876  -1.552  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.122   2.791  -2.191  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.103   1.049  -0.904  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.794  -0.096  -0.300  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.149   0.190  -0.128  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.837  -1.036  -0.198  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.314  -0.782  -0.260  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.647  -0.051  -1.402  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.434  -1.874   0.960  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.220  -3.197   0.501  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.202  -1.456   1.683  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.465  -0.622   2.768  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.141  -0.790   0.831  1.00  0.00           C  
HETATM   28  O9  UNL     1      -0.453   0.110   1.679  1.00  0.00           O  
HETATM   29  C20 UNL     1       0.264   1.187  -0.927  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.035   0.317  -0.323  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.637  -1.561   1.282  1.00  0.00           C  
HETATM   32  C22 UNL     1       3.417  -2.477   1.977  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.778  -2.488   1.800  1.00  0.00           C  
HETATM   34  O11 UNL     1       5.555  -3.409   2.502  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.773  -0.837  -1.145  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.365  -0.770  -0.233  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.036   0.382   0.183  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.994   0.019  -0.447  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.985   1.507  -0.960  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.111   4.941  -3.404  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.945   3.820  -2.762  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.181   2.565  -1.964  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.912   3.829  -1.792  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.030   2.844  -3.278  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.848  -0.936  -1.124  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.508  -1.549  -1.159  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.810  -1.782  -0.291  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.647  -0.283   0.668  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.486   0.449  -1.316  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.272  -1.877   1.724  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.101  -3.557   0.161  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.758  -2.388   2.144  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.391  -0.780   3.116  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.426  -1.567   0.527  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.670  -0.061   2.626  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.590  -1.611   1.483  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.976  -3.184   2.653  1.00  0.00           H  
HETATM   58  H24 UNL     1       5.163  -4.063   3.138  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   31   31
CONECT    6    7    7   30
CONECT    7    8   39
CONECT    8    9    9   10
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   40
CONECT   13   14   14   41
CONECT   14   15   17
CONECT   15   16
CONECT   16   42   43   44
CONECT   17   18   29   29
CONECT   18   19   27   45
CONECT   19   20
CONECT   20   21   23   46
CONECT   21   22   47   48
CONECT   22   49
CONECT   23   24   25   50
CONECT   24   51
CONECT   25   26   27   52
CONECT   26   53
CONECT   27   28   54
CONECT   28   55
CONECT   29   30
CONECT   31   32   56
CONECT   32   33   33   57
CONECT   33   34
CONECT   34   58
END

HMDB0037450
     RDKit          3D
Orientin 7,3'-dimethyl ether
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.2666   -0.6653   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -1.5967    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -1.5888    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -0.6722    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555   -0.6349    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    0.3636   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    1.4268   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    2.3837   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    3.3524   -2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    2.2772   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    3.2180   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    4.2473   -2.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    3.0776   -2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    2.0163   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.8759   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    2.7915   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    1.0491   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -0.0959   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    0.1903   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -1.0359   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.7819   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -0.0513   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -1.8742    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -3.1973    0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -1.4559    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -0.6216    2.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.7898    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    0.1103    1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    1.1869   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    0.3171   -0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -1.5612    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.4772    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -2.4884    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -3.4086    2.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725   -0.8366   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653   -0.7698   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    0.3821    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    0.0186   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.5066   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    4.9408   -3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449    3.8198   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    2.5653   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    3.8294   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    2.8443   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.9361   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -1.5488   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098   -1.7816   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -0.2834    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4860    0.4487   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -1.8766    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -3.5569    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -2.3881    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.7796    3.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -1.5665    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -0.0612    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -1.6106    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -3.1838    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -4.0626    3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 27 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₁₁

Average Molecular Weight

476.4301

Monoisotopic Molecular Weight

476.13186161

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

CAS Registry Number

89915-55-9

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(OC)C=C2O

InChI Identifier

InChI=1S/C23H24O11/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(32-2)18(22(17)33-13)23-21(30)20(29)19(28)16(8-24)34-23/h3-7,16,19-21,23-25,27-30H,8H2,1-2H3

InChI Key

SFCOOUKNSXBTFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
3p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
Chromone
C-glycosyl compound
1-benzopyran
Methoxyphenol
Benzopyran
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037450)
Cytoplasm (HMDB: HMDB0037450)

Source

Exogenous

Food

Food (HMDB: HMDB0037450)

Endogenous

Plant

Plant (HMDB: HMDB0037450)

Not Available

Nutrient (HMDB: HMDB0037450)

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
Water Solubility	0.83 g/L	ALOGPS
logP	0.58	ALOGPS
logP	-0.062	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.98 m³·mol⁻¹	ChemAxon
Polarizability	46.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.58	30932474
DeepCCS	[M-H]-	204.184	30932474
DeepCCS	[M-2H]-	237.068	30932474
DeepCCS	[M+Na]+	212.492	30932474
AllCCS	[M+H]+	213.4	32859911
AllCCS	[M+H-H2O]+	211.0	32859911
AllCCS	[M+NH4]+	215.6	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	215.1	32859911
AllCCS	[M+HCOO]-	216.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Orientin 7,3'-dimethyl ether	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(OC)C=C2O	5372.6	Standard polar	33892256
Orientin 7,3'-dimethyl ether	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(OC)C=C2O	4106.4	Standard non polar	33892256
Orientin 7,3'-dimethyl ether	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(OC)C=C2O	4555.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Orientin 7,3'-dimethyl ether,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4461.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)=CC=C1O	4446.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4421.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4431.8	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4412.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O	4493.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4332.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4267.6	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4246.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4225.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4290.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4233.0	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4261.0	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4282.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4285.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4267.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4277.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)=CC=C1O	4281.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4249.3	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4245.6	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4220.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4130.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4113.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4086.6	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4128.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4066.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4090.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4088.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4071.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4087.8	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4088.6	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4086.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4133.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4090.6	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4155.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4135.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4123.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4105.3	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4100.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4117.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4103.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4003.3	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4032.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	3981.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3984.3	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3973.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4005.6	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3983.3	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4061.6	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	3991.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4025.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4025.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4031.6	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4027.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4028.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4016.0	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,5TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	3958.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,5TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	3974.3	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,5TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	3946.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,5TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	3951.0	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,5TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	3994.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,5TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3936.8	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4720.3	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3O2)=CC=C1O	4711.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4722.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4737.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4738.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O	4737.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4818.8	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4795.0	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4748.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4761.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4805.5	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4759.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4797.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4769.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4765.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4768.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4788.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3O2)=CC=C1O	4764.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4739.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4760.0	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4741.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4873.6	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4837.6	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4819.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4853.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4811.5	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4807.1	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4809.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4802.0	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4839.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4848.7	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4820.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4876.8	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4841.8	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4886.4	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4882.3	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4824.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4850.2	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4824.8	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4829.9	Semi standard non polar	33892256
Orientin 7,3'-dimethyl ether,3TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC)C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4831.5	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 - Orientin 7,3'-dimethyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-00vi-3109500000-afab84d1839aad92ab58	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (3 TMS) - 70eV, Positive	splash10-004i-0300359000-955c86601778ef5d221f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_3_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_4_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_4_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_4_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_5_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_5_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_5_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS (TMS_5_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orientin 7,3'-dimethyl ether GC-MS ("Orientin 7,3'-dimethyl ether,2TMS,#14" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Orientin 7,3'-dimethyl ether 10V, Positive-QTOF	splash10-056r-0000900000-1f1447af82d9b79393a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 7,3'-dimethyl ether 20V, Positive-QTOF	splash10-0a6v-3201900000-a06ca67dad508fd088df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 7,3'-dimethyl ether 40V, Positive-QTOF	splash10-01ox-3009100000-ee3b22c6174ffec33140	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 7,3'-dimethyl ether 10V, Negative-QTOF	splash10-004i-0001900000-8a0fa7fb84ba9fb9ec50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 7,3'-dimethyl ether 20V, Negative-QTOF	splash10-0a6u-6107900000-0706908590f641623373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 7,3'-dimethyl ether 40V, Negative-QTOF	splash10-01ox-8119300000-fdb7b08069a91c35b584	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 7,3'-dimethyl ether 10V, Positive-QTOF	splash10-004i-0000900000-7cbf18b12490f0831f54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 7,3'-dimethyl ether 20V, Positive-QTOF	splash10-004i-0000900000-2787fdea0b3ac67ce053	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 7,3'-dimethyl ether 40V, Positive-QTOF	splash10-01x0-0330900000-802d3c46b9b49a16701a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 7,3'-dimethyl ether 10V, Negative-QTOF	splash10-004i-0000900000-cce5cf91f65fbe896137	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orientin 7,3'-dimethyl ether 20V, Negative-QTOF	splash10-01u0-0000900000-6e967d0073d3455c6f94	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016509

KNApSAcK ID

C00006141

Chemspider ID

35014420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977811

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Orientin 7,3'-dimethyl ether (HMDB0037450)

MOL for HMDB0037450 (Orientin 7,3'-dimethyl ether)

3D MOL for HMDB0037450 (Orientin 7,3'-dimethyl ether)

3D SDF for HMDB0037450 (Orientin 7,3'-dimethyl ether)

3D-SDF for HMDB0037450 (Orientin 7,3'-dimethyl ether)

PDB for HMDB0037450 (Orientin 7,3'-dimethyl ether)

3D PDB for HMDB0037450 (Orientin 7,3'-dimethyl ether)

SMILES for HMDB0037450 (Orientin 7,3'-dimethyl ether)

INCHI for HMDB0037450 (Orientin 7,3'-dimethyl ether)

Structure for HMDB0037450 (Orientin 7,3'-dimethyl ether)

3D Structure for HMDB0037450 (Orientin 7,3'-dimethyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra