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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:09:43 UTC

Update Date

2021-09-24 03:09:43 UTC

HMDB ID

HMDB0303600

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2''-Acetylorientin

Description

2''-acetylorientin is a member of the class of 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. 2''-acetylorientin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2''-acetylorientin can be found in sorrel, which makes 2''-acetylorientin a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241210192D          

 35 38  0  0  0  0            999 V2000
    0.3574    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.4125    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 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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
 20 34  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  2  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0303600
     RDKit          3D
2''-Acetylorientin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.3075   -3.1707    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.7906    2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -1.2470    3.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -1.1152    1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    0.1443    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.1088   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -1.4625   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -2.4860   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.2973   -1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -3.7278   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -3.9505   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -5.1591   -1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.9361   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -3.0690   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -4.1305   -1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -1.9344   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.7599   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.4483    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    0.4850    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    1.6383    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    2.7996    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    4.0069    1.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    2.8093    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    3.9873    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    1.6282    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.7012   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.7118   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.4395   -1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.8499   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    2.6586   -2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    3.9989   -2.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    2.0925   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    3.2175    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.9347    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.4138    1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -3.1778    3.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -3.9205    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -3.3802    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.6109    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    0.5858   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -1.4422   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -4.5124   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -5.6221   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -2.0383   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -0.4547    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    1.6460    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003    4.0857    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    4.8224    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    1.6516    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    2.1226   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    2.4225   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    2.4416   -3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    4.2847   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571    2.2871   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    3.2500    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    0.2159    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    1.3272    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  5  1  0
 27  7  1  0
 27 13  2  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
M  END


  Mrv0541 02241210192D          

 35 38  0  0  0  0            999 V2000
    0.3574    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.4125    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 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 34  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  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303600

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-8(25)33-23-20(32)19(31)16(7-24)35-22(23)18-13(29)5-12(28)17-14(30)6-15(34-21(17)18)9-2-3-10(26)11(27)4-9/h2-6,16,19-20,22-24,26-29,31-32H,7H2,1H3

> <INCHI_KEY>
BUWALTSLLYTARL-UHFFFAOYSA-N

> <FORMULA>
C23H22O12

> <MOLECULAR_WEIGHT>
490.4136

> <EXACT_MASS>
490.111126168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.5055647892709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.08692831733333334

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.598953609306742

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.198448084799366

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979193257631163

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
117.16460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303600
     RDKit          3D
2''-Acetylorientin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.3075   -3.1707    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.7906    2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -1.2470    3.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -1.1152    1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    0.1443    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.1088   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -1.4625   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -2.4860   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.2973   -1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -3.7278   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -3.9505   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -5.1591   -1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.9361   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -3.0690   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -4.1305   -1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -1.9344   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.7599   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.4483    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    0.4850    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    1.6383    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    2.7996    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    4.0069    1.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    2.8093    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    3.9873    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    1.6282    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.7012   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.7118   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.4395   -1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.8499   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    2.6586   -2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    3.9989   -2.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    2.0925   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    3.2175    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.9347    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.4138    1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -3.1778    3.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -3.9205    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -3.3802    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.6109    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    0.5858   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -1.4422   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -4.5124   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -5.6221   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -2.0383   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -0.4547    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    1.6460    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003    4.0857    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    4.8224    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    1.6516    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    2.1226   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    2.4225   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    2.4416   -3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    4.2847   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571    2.2871   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    3.2500    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    0.2159    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    1.3272    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  5  1  0
 27  7  1  0
 27 13  2  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  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       0.667   5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.667   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.999   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.999   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.668  -1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.668  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.667   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.002   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.002   5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.334   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.334   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.668   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.002   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.002  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.334  -1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.668  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.667  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.667  -3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.667  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.668   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.000   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.000  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.335  -1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.668  -3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.334  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.002  -3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.002  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.000  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.000  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.335  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   10   15   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   34                                                       
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   34                                                            
CONECT   34   20   33   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0303600
HETATM    1  C1  UNL     1      -2.307  -3.171   2.441  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.743  -1.791   2.195  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.943  -1.247   3.019  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.073  -1.115   1.103  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.713   0.144   0.596  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.319  -0.109  -0.880  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.799  -1.463  -1.056  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.544  -2.486  -1.576  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.898  -2.297  -1.817  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.961  -3.728  -1.868  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.384  -3.951  -1.632  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.927  -5.159  -1.920  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.162  -2.936  -1.108  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.518  -3.069  -0.859  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.098  -4.131  -1.085  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.162  -1.934  -0.346  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.537  -0.760  -0.097  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.202   0.448   0.422  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.501   0.485   0.832  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.128   1.638   1.275  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.393   2.800   1.301  1.00  0.00           C  
HETATM   22  O6  UNL     1       4.925   4.007   1.729  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.087   2.809   0.898  1.00  0.00           C  
HETATM   24  O7  UNL     1       2.325   3.987   0.908  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.468   1.628   0.452  1.00  0.00           C  
HETATM   26  O8  UNL     1       1.232  -0.701  -0.353  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.575  -1.712  -0.828  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.151   0.440  -1.794  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.067   1.850  -1.532  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.329   2.659  -2.759  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.235   3.999  -2.411  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.002   2.092  -0.396  1.00  0.00           C  
HETATM   33  O11 UNL     1      -2.585   3.218   0.346  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.035   0.935   0.577  1.00  0.00           C  
HETATM   35  O12 UNL     1      -3.327   1.414   1.827  1.00  0.00           O  
HETATM   36  H1  UNL     1      -2.839  -3.178   3.418  1.00  0.00           H  
HETATM   37  H2  UNL     1      -1.491  -3.921   2.416  1.00  0.00           H  
HETATM   38  H3  UNL     1      -2.984  -3.380   1.589  1.00  0.00           H  
HETATM   39  H4  UNL     1      -0.970   0.611   1.200  1.00  0.00           H  
HETATM   40  H5  UNL     1      -0.364   0.586  -0.971  1.00  0.00           H  
HETATM   41  H6  UNL     1      -3.355  -1.442  -1.567  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.574  -4.512  -2.270  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.757  -5.622  -1.890  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.227  -2.038  -0.158  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.092  -0.455   0.818  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.150   1.646   1.595  1.00  0.00           H  
HETATM   47  H12 UNL     1       5.900   4.086   2.049  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.781   4.822   1.235  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.450   1.652   0.138  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.025   2.123  -1.199  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.275   2.423  -3.286  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.487   2.442  -3.497  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.991   4.285  -1.869  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.057   2.287  -0.712  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.141   3.250   1.185  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.818   0.216   0.262  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.581   1.327   2.459  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   34   39
CONECT    6    7   28   40
CONECT    7    8    8   27
CONECT    8    9   10
CONECT    9   41
CONECT   10   11   11   42
CONECT   11   12   13
CONECT   12   43
CONECT   13   14   27   27
CONECT   14   15   15   16
CONECT   16   17   17   44
CONECT   17   18   26
CONECT   18   19   19   25
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   23
CONECT   22   47
CONECT   23   24   25   25
CONECT   24   48
CONECT   25   49
CONECT   26   27
CONECT   28   29
CONECT   29   30   32   50
CONECT   30   31   51   52
CONECT   31   53
CONECT   32   33   34   54
CONECT   33   55
CONECT   34   35   56
CONECT   35   57
END

HMDB0303600
     RDKit          3D
2''-Acetylorientin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.3075   -3.1707    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.7906    2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -1.2470    3.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -1.1152    1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    0.1443    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.1088   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -1.4625   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -2.4860   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.2973   -1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -3.7278   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -3.9505   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -5.1591   -1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.9361   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -3.0690   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -4.1305   -1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -1.9344   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.7599   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.4483    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    0.4850    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    1.6383    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    2.7996    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    4.0069    1.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    2.8093    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    3.9873    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    1.6282    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.7012   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.7118   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.4395   -1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.8499   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    2.6586   -2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    3.9989   -2.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    2.0925   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    3.2175    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.9347    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.4138    1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -3.1778    3.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -3.9205    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -3.3802    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.6109    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    0.5858   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -1.4422   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -4.5124   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -5.6221   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -2.0383   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -0.4547    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    1.6460    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003    4.0857    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    4.8224    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    1.6516    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    2.1226   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    2.4225   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    2.4416   -3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    4.2847   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571    2.2871   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    3.2500    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    0.2159    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    1.3272    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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 35 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₂

Average Molecular Weight

490.4136

Monoisotopic Molecular Weight

490.111126168

IUPAC Name

2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

Traditional Name

2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C23H22O12/c1-8(25)33-23-20(32)19(31)16(7-24)35-22(23)18-13(29)5-12(28)17-14(30)6-15(34-21(17)18)9-2-3-10(26)11(27)4-9/h2-6,16,19-20,22-24,26-29,31-32H,7H2,1H3

InChI Key

BUWALTSLLYTARL-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
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (DrugBank: DB01718)

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	1.17	ALOGPS
logP	0.087	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.16 m³·mol⁻¹	ChemAxon
Polarizability	46.51 Å³	ChemAxon
Number of Rings	4	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]+	214.555	32859911
AllCCS	[M+H-H2O]+	212.262	32859911
AllCCS	[M+Na]+	217.261	32859911
AllCCS	[M+NH4]+	216.66	32859911
AllCCS	[M-H]-	214.938	32859911
AllCCS	[M+Na-2H]-	216.007	32859911
AllCCS	[M+HCOO]-	217.34	32859911
DeepCCS	[M+H]+	202.948	30932474
DeepCCS	[M-H]-	200.553	30932474
DeepCCS	[M-2H]-	233.435	30932474
DeepCCS	[M+Na]+	209.567	30932474

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 - 2''-Acetylorientin 10V, Positive-QTOF	splash10-006x-0000900000-060ef68aafee053470e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 20V, Positive-QTOF	splash10-05am-2110900000-603d743d260720f8197a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 40V, Positive-QTOF	splash10-08fr-3579300000-dc7db3900173631855e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 10V, Negative-QTOF	splash10-000i-2001900000-f80aa6bdb939ab985c46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 20V, Negative-QTOF	splash10-0a4i-9113400000-6b455d840074f8043c57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 40V, Negative-QTOF	splash10-0a4i-9101000000-1467d4e06b4a763eabb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 10V, Positive-QTOF	splash10-0006-0000900000-aedf4f8aa0acdf6cb052	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 20V, Positive-QTOF	splash10-0006-0000900000-aedf4f8aa0acdf6cb052	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 40V, Positive-QTOF	splash10-0a4l-0419700000-02bce1e2c5eb457af957	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 10V, Negative-QTOF	splash10-000i-0000900000-132149c151db2d7b5131	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 20V, Negative-QTOF	splash10-000i-0000900000-cf12feafd025ce9aec91	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Acetylorientin 40V, Negative-QTOF	splash10-056r-0927500000-c901d08a336803a66fa1	2021-10-21	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

FDB016504

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14681460

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

Not Available

Showing metabocard for 2''-Acetylorientin (HMDB0303600)

MOL for HMDB0303600 (2''-Acetylorientin)

3D MOL for HMDB0303600 (2''-Acetylorientin)

3D SDF for HMDB0303600 (2''-Acetylorientin)

3D-SDF for HMDB0303600 (2''-Acetylorientin)

PDB for HMDB0303600 (2''-Acetylorientin)

3D PDB for HMDB0303600 (2''-Acetylorientin)

SMILES for HMDB0303600 (2''-Acetylorientin)

INCHI for HMDB0303600 (2''-Acetylorientin)

Structure for HMDB0303600 (2''-Acetylorientin)

3D Structure for HMDB0303600 (2''-Acetylorientin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra